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_F 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 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 K N 1.503 121.900 120.400 -0.006 0.000 2.059 4 K HA -0.282 4.021 4.320 -0.029 0.000 0.212 4 K C 1.906 178.500 176.600 -0.010 0.000 1.050 4 K CA 2.370 58.653 56.287 -0.007 0.000 0.927 4 K CB -0.040 32.456 32.500 -0.007 0.000 0.714 4 K HN 0.140 nan 8.250 nan 0.000 0.447 5 Q N 0.527 120.320 119.800 -0.012 0.000 2.030 5 Q HA -0.151 4.171 4.340 -0.029 0.000 0.204 5 Q C 2.054 178.045 176.000 -0.016 0.000 0.986 5 Q CA 2.338 58.131 55.803 -0.016 0.000 0.843 5 Q CB -0.292 28.436 28.738 -0.016 0.000 0.904 5 Q HN 0.382 nan 8.270 nan 0.000 0.420 6 V N -2.277 117.629 119.914 -0.012 0.000 2.490 6 V HA -0.190 3.913 4.120 -0.029 0.000 0.250 6 V C 1.892 177.980 176.094 -0.010 0.000 1.061 6 V CA 2.255 64.549 62.300 -0.011 0.000 1.064 6 V CB -1.226 30.592 31.823 -0.009 0.000 0.670 6 V HN 0.327 nan 8.190 nan 0.000 0.461 7 T N 0.541 115.090 114.554 -0.009 0.000 2.777 7 T HA -0.140 4.193 4.350 -0.029 0.000 0.266 7 T C 1.667 176.362 174.700 -0.009 0.000 1.040 7 T CA 1.894 63.989 62.100 -0.008 0.000 1.141 7 T CB -0.478 68.386 68.868 -0.006 0.000 0.868 7 T HN 0.620 nan 8.240 nan 0.000 0.444 8 D N 0.929 121.322 120.400 -0.012 0.000 2.144 8 D HA -0.032 4.591 4.640 -0.029 0.000 0.200 8 D C 2.054 178.344 176.300 -0.017 0.000 0.978 8 D CA 0.591 54.582 54.000 -0.014 0.000 0.833 8 D CB -0.292 40.497 40.800 -0.019 0.000 0.961 8 D HN 0.187 nan 8.370 nan 0.000 0.470 9 L N 1.376 122.588 121.223 -0.018 0.000 2.093 9 L HA -0.088 4.235 4.340 -0.029 0.000 0.208 9 L C 2.325 179.186 176.870 -0.014 0.000 1.085 9 L CA 1.466 56.295 54.840 -0.019 0.000 0.755 9 L CB -0.477 41.571 42.059 -0.019 0.000 0.904 9 L HN -0.148 nan 8.230 nan 0.000 0.435 10 R N -1.151 119.343 120.500 -0.011 0.000 2.091 10 R HA -0.149 4.174 4.340 -0.029 0.000 0.238 10 R C 2.172 178.467 176.300 -0.008 0.000 1.136 10 R CA 1.777 57.871 56.100 -0.009 0.000 0.959 10 R CB -0.247 30.049 30.300 -0.007 0.000 0.856 10 R HN 0.409 nan 8.270 nan 0.000 0.437 11 S N 0.695 116.391 115.700 -0.008 0.000 2.368 11 S HA -0.115 4.338 4.470 -0.029 0.000 0.224 11 S C 1.555 176.150 174.600 -0.010 0.000 1.029 11 S CA 1.391 59.587 58.200 -0.007 0.000 0.988 11 S CB -0.127 63.070 63.200 -0.005 0.000 0.838 11 S HN 0.459 nan 8.310 nan 0.000 0.462 12 E N 0.498 120.690 120.200 -0.013 0.000 2.160 12 E HA -0.157 4.176 4.350 -0.029 0.000 0.195 12 E C 2.009 178.599 176.600 -0.017 0.000 0.991 12 E CA 0.914 57.304 56.400 -0.017 0.000 0.810 12 E CB -0.180 29.508 29.700 -0.020 0.000 0.742 12 E HN 0.313 nan 8.360 nan 0.000 0.466 13 L N 0.143 121.358 121.223 -0.014 0.000 2.127 13 L HA -0.037 4.285 4.340 -0.029 0.000 0.203 13 L C 1.844 178.707 176.870 -0.011 0.000 1.080 13 L CA 1.405 56.237 54.840 -0.013 0.000 0.768 13 L CB 0.103 42.156 42.059 -0.011 0.000 0.924 13 L HN 0.035 nan 8.230 nan 0.000 0.444 14 L N -1.128 120.090 121.223 -0.009 0.000 2.463 14 L HA 0.148 4.471 4.340 -0.029 0.000 0.219 14 L C 0.128 176.996 176.870 -0.003 0.000 1.088 14 L CA -0.398 54.438 54.840 -0.005 0.000 0.849 14 L CB -0.431 41.626 42.059 -0.003 0.000 1.012 14 L HN 0.101 nan 8.230 nan 0.000 0.468 15 D N 1.409 121.806 120.400 -0.005 0.000 2.472 15 D HA 0.053 4.676 4.640 -0.029 0.000 0.237 15 D C 0.603 176.900 176.300 -0.004 0.000 1.141 15 D CA 0.261 54.260 54.000 -0.001 0.000 0.875 15 D CB 0.932 41.730 40.800 -0.003 0.000 1.192 15 D HN 0.105 nan 8.370 nan 0.000 0.450 16 S N 1.813 117.519 115.700 0.009 0.000 2.617 16 S HA 0.129 4.582 4.470 -0.029 0.000 0.259 16 S C 1.301 175.886 174.600 -0.026 0.000 1.301 16 S CA -0.657 57.550 58.200 0.011 0.000 0.984 16 S CB 1.315 64.545 63.200 0.050 0.000 0.954 16 S HN 0.555 nan 8.310 nan 0.000 0.572 17 R N -0.281 120.177 120.500 -0.070 0.000 2.094 17 R HA -0.118 4.205 4.340 -0.029 0.000 0.239 17 R C 1.404 177.476 176.300 -0.380 0.000 1.137 17 R CA 2.014 57.958 56.100 -0.260 0.000 0.943 17 R CB -0.502 29.564 30.300 -0.390 0.000 0.850 17 R HN 0.744 nan 8.270 nan 0.000 0.433 18 F N -1.300 118.660 119.950 0.017 0.000 2.776 18 F HA 0.276 4.784 4.527 -0.031 0.000 0.300 18 F C 1.944 177.749 175.800 0.009 0.000 1.116 18 F CA 0.587 58.595 58.000 0.013 0.000 1.375 18 F CB 0.537 39.545 39.000 0.014 0.000 1.109 18 F HN 0.176 nan 8.300 nan 0.000 0.585 19 G N -0.224 108.650 108.800 0.123 0.000 3.088 19 G HA2 0.351 4.294 3.960 -0.029 0.000 0.217 19 G HA3 0.351 4.294 3.960 -0.029 0.000 0.217 19 G C 0.614 175.537 174.900 0.037 0.000 1.159 19 G CA 0.280 45.428 45.100 0.079 0.000 0.760 19 G HN 0.287 nan 8.290 nan 0.000 0.550 20 A N 0.386 123.213 122.820 0.011 0.000 2.425 20 A HA 0.448 4.751 4.320 -0.029 0.000 0.249 20 A C 1.440 179.023 177.584 -0.001 0.000 1.084 20 A CA 0.010 52.042 52.037 -0.008 0.000 0.781 20 A CB 0.701 19.679 19.000 -0.037 0.000 1.019 20 A HN 0.256 nan 8.150 nan 0.000 0.490 21 K N 1.296 121.695 120.400 -0.002 0.000 2.097 21 K HA -0.145 4.158 4.320 -0.029 0.000 0.206 21 K C 1.870 178.468 176.600 -0.003 0.000 1.049 21 K CA 1.876 58.164 56.287 0.001 0.000 0.933 21 K CB -0.156 32.342 32.500 -0.002 0.000 0.717 21 K HN 0.842 nan 8.250 nan 0.000 0.442 22 S N 0.317 116.010 115.700 -0.012 0.000 2.500 22 S HA -0.128 4.325 4.470 -0.029 0.000 0.239 22 S C 1.630 176.220 174.600 -0.017 0.000 0.989 22 S CA 0.842 59.033 58.200 -0.014 0.000 0.951 22 S CB -0.228 62.960 63.200 -0.020 0.000 0.759 22 S HN 0.465 nan 8.310 nan 0.000 0.523 23 I N 1.907 122.468 120.570 -0.016 0.000 3.976 23 I HA 0.146 4.299 4.170 -0.029 0.000 0.337 23 I C 1.428 177.560 176.117 0.025 0.000 1.359 23 I CA 0.206 61.501 61.300 -0.009 0.000 1.098 23 I CB 0.191 38.166 38.000 -0.042 0.000 1.027 23 I HN 0.429 nan 8.210 nan 0.000 0.394 24 S N -0.833 114.880 115.700 0.021 0.000 2.593 24 S HA 0.091 4.544 4.470 -0.029 0.000 0.217 24 S C 0.787 175.399 174.600 0.021 0.000 0.966 24 S CA 0.146 58.362 58.200 0.028 0.000 0.914 24 S CB -0.667 62.547 63.200 0.023 0.000 0.776 24 S HN 0.475 nan 8.310 nan 0.000 0.523 25 T N -1.058 113.505 114.554 0.014 0.000 2.887 25 T HA 0.696 5.029 4.350 -0.029 0.000 0.292 25 T C -0.280 174.423 174.700 0.005 0.000 1.087 25 T CA -1.087 61.019 62.100 0.009 0.000 1.009 25 T CB 0.798 69.669 68.868 0.006 0.000 1.203 25 T HN 0.171 nan 8.240 nan 0.000 0.518 26 I N 1.806 122.377 120.570 0.002 0.000 2.529 26 I HA 0.440 4.593 4.170 -0.029 0.000 0.284 26 I C 1.253 177.362 176.117 -0.013 0.000 1.082 26 I CA -0.730 60.567 61.300 -0.004 0.000 1.406 26 I CB 0.774 38.771 38.000 -0.004 0.000 1.405 26 I HN 0.944 nan 8.210 nan 0.000 0.548 27 A N 5.134 127.942 122.820 -0.021 0.000 2.483 27 A HA 0.072 4.375 4.320 -0.029 0.000 0.238 27 A C 0.220 177.781 177.584 -0.038 0.000 1.070 27 A CA -0.203 51.813 52.037 -0.035 0.000 0.770 27 A CB 0.154 19.127 19.000 -0.046 0.000 1.008 27 A HN 0.738 nan 8.150 nan 0.000 0.497 28 E N 0.713 120.884 120.200 -0.049 0.000 2.413 28 E HA 0.238 4.571 4.350 -0.029 0.000 0.263 28 E C 0.817 177.383 176.600 -0.056 0.000 1.015 28 E CA 1.031 57.400 56.400 -0.051 0.000 0.916 28 E CB 0.430 30.088 29.700 -0.070 0.000 0.947 28 E HN 0.672 nan 8.360 nan 0.000 0.440 29 S N 2.405 118.080 115.700 -0.041 0.000 2.733 29 S HA 0.232 4.685 4.470 -0.029 0.000 0.270 29 S C 0.751 175.336 174.600 -0.025 0.000 1.062 29 S CA -0.447 57.731 58.200 -0.037 0.000 1.256 29 S CB 0.192 63.375 63.200 -0.029 0.000 1.187 29 S HN 0.429 nan 8.310 nan 0.000 0.666 30 K N 0.741 121.129 120.400 -0.019 0.000 2.344 30 K HA 0.366 4.669 4.320 -0.029 0.000 0.200 30 K C 0.350 176.955 176.600 0.009 0.000 1.132 30 K CA 0.219 56.503 56.287 -0.005 0.000 0.935 30 K CB 0.481 32.980 32.500 -0.002 0.000 1.089 30 K HN 0.195 nan 8.250 nan 0.000 0.496 31 R N 0.073 120.578 120.500 0.009 0.000 2.837 31 R HA 0.277 4.599 4.340 -0.029 0.000 0.271 31 R C -1.074 175.257 176.300 0.051 0.000 0.993 31 R CA -0.902 55.226 56.100 0.046 0.000 0.931 31 R CB 1.168 31.495 30.300 0.045 0.000 1.206 31 R HN -0.134 nan 8.270 nan 0.000 0.474 32 F N 2.688 122.624 119.950 -0.023 0.000 2.608 32 F HA 0.115 4.625 4.527 -0.029 0.000 0.380 32 F C -1.558 174.223 175.800 -0.033 0.000 1.083 32 F CA -0.893 57.092 58.000 -0.026 0.000 1.266 32 F CB 0.414 39.398 39.000 -0.027 0.000 1.076 32 F HN 0.271 nan 8.300 nan 0.000 0.574 33 P HA -0.008 nan 4.420 nan 0.000 0.267 33 P C 0.680 178.007 177.300 0.046 0.000 1.200 33 P CA 0.033 63.087 63.100 -0.076 0.000 0.772 33 P CB 0.707 32.304 31.700 -0.171 0.000 0.855 34 L N 1.824 123.030 121.223 -0.029 0.000 2.102 34 L HA 0.019 4.342 4.340 -0.029 0.000 0.202 34 L C 0.797 177.492 176.870 -0.291 0.000 1.076 34 L CA 1.080 55.818 54.840 -0.169 0.000 0.761 34 L CB 0.030 41.919 42.059 -0.282 0.000 0.921 34 L HN 0.439 nan 8.230 nan 0.000 0.444 35 H N -0.368 118.725 119.070 0.039 0.000 2.737 35 H HA 0.381 4.919 4.556 -0.029 0.000 0.358 35 H C -0.651 174.689 175.328 0.020 0.000 1.187 35 H CA -0.809 55.257 56.048 0.029 0.000 1.221 35 H CB 1.042 30.814 29.762 0.017 0.000 1.799 35 H HN 0.128 nan 8.280 nan 0.000 0.568 36 E N 1.027 121.330 120.200 0.172 0.000 2.342 36 E HA 0.363 4.696 4.350 -0.029 0.000 0.257 36 E C 0.169 176.807 176.600 0.062 0.000 1.150 36 E CA -0.416 56.036 56.400 0.086 0.000 0.926 36 E CB 1.346 31.085 29.700 0.066 0.000 1.074 36 E HN 0.433 nan 8.360 nan 0.000 0.449 37 M N -1.311 118.307 119.600 0.030 0.000 2.683 37 M HA 0.498 4.960 4.480 -0.029 0.000 0.274 37 M C -0.911 175.390 176.300 0.001 0.000 1.272 37 M CA -1.006 54.301 55.300 0.012 0.000 0.833 37 M CB 1.671 34.275 32.600 0.005 0.000 1.708 37 M HN 0.098 nan 8.290 nan 0.000 0.463 38 R N 1.714 122.209 120.500 -0.009 0.000 2.502 38 R HA 0.002 4.325 4.340 -0.029 0.000 0.292 38 R C 0.314 176.609 176.300 -0.008 0.000 0.998 38 R CA 0.568 56.660 56.100 -0.014 0.000 1.056 38 R CB 0.243 30.527 30.300 -0.025 0.000 0.939 38 R HN 0.793 nan 8.270 nan 0.000 0.411 39 D N 2.168 122.565 120.400 -0.005 0.000 2.178 39 D HA -0.231 4.391 4.640 -0.029 0.000 0.201 39 D C 1.048 177.363 176.300 0.026 0.000 0.980 39 D CA 1.461 55.466 54.000 0.008 0.000 0.842 39 D CB -0.126 40.671 40.800 -0.004 0.000 0.948 39 D HN 0.637 nan 8.370 nan 0.000 0.472 40 D N 1.232 121.633 120.400 0.002 0.000 2.144 40 D HA -0.144 4.479 4.640 -0.029 0.000 0.200 40 D C 2.061 178.375 176.300 0.024 0.000 0.978 40 D CA 0.683 54.693 54.000 0.017 0.000 0.833 40 D CB -0.507 40.277 40.800 -0.027 0.000 0.961 40 D HN 0.284 nan 8.370 nan 0.000 0.470 41 V N 1.617 121.514 119.914 -0.028 0.000 2.358 41 V HA -0.152 3.951 4.120 -0.029 0.000 0.246 41 V C 2.982 179.053 176.094 -0.037 0.000 1.047 41 V CA 1.670 63.929 62.300 -0.069 0.000 1.035 41 V CB -0.888 30.891 31.823 -0.073 0.000 0.658 41 V HN 0.364 nan 8.190 nan 0.000 0.452 42 A N -0.185 122.633 122.820 -0.004 0.000 1.883 42 A HA -0.268 4.035 4.320 -0.029 0.000 0.217 42 A C 2.128 179.716 177.584 0.006 0.000 1.186 42 A CA 2.207 54.241 52.037 -0.005 0.000 0.624 42 A CB -0.753 18.252 19.000 0.008 0.000 0.822 42 A HN 0.541 nan 8.150 nan 0.000 0.444 43 F N 0.478 120.386 119.950 -0.070 0.000 2.102 43 F HA -0.188 4.328 4.527 -0.017 0.000 0.298 43 F C 2.410 178.167 175.800 -0.072 0.000 1.105 43 F CA 2.330 60.290 58.000 -0.067 0.000 1.239 43 F CB -0.490 38.474 39.000 -0.059 0.000 0.991 43 F HN 0.301 nan 8.300 nan 0.000 0.474 44 Q N 1.012 120.761 119.800 -0.086 0.000 2.030 44 Q HA -0.205 4.118 4.340 -0.029 0.000 0.204 44 Q C 2.160 178.040 176.000 -0.201 0.000 0.986 44 Q CA 2.594 58.298 55.803 -0.164 0.000 0.843 44 Q CB -0.697 27.969 28.738 -0.121 0.000 0.904 44 Q HN 0.647 nan 8.270 nan 0.000 0.420 45 I N -0.292 120.192 120.570 -0.144 0.000 2.118 45 I HA -0.321 3.832 4.170 -0.029 0.000 0.241 45 I C 2.129 178.147 176.117 -0.164 0.000 1.070 45 I CA 1.404 62.640 61.300 -0.107 0.000 1.327 45 I CB -0.315 37.638 38.000 -0.079 0.000 1.034 45 I HN 0.274 nan 8.210 nan 0.000 0.405 46 I N 0.424 120.857 120.570 -0.228 0.000 2.252 46 I HA -0.292 3.861 4.170 -0.029 0.000 0.245 46 I C 2.312 178.210 176.117 -0.365 0.000 1.102 46 I CA 1.585 62.733 61.300 -0.253 0.000 1.385 46 I CB -0.568 37.296 38.000 -0.226 0.000 1.064 46 I HN 0.321 nan 8.210 nan 0.000 0.414 47 N N 1.245 119.604 118.700 -0.568 0.000 2.061 47 N HA -0.248 4.475 4.740 -0.029 0.000 0.193 47 N C 1.462 176.590 175.510 -0.635 0.000 1.030 47 N CA 2.018 54.667 53.050 -0.668 0.000 0.856 47 N CB -0.029 37.929 38.487 -0.882 0.000 1.023 47 N HN 0.198 nan 8.380 nan 0.000 0.424 48 D N 0.180 120.341 120.400 -0.397 0.000 2.117 48 D HA -0.114 4.508 4.640 -0.029 0.000 0.198 48 D C 1.668 177.867 176.300 -0.169 0.000 0.982 48 D CA 0.829 54.696 54.000 -0.221 0.000 0.828 48 D CB -0.369 40.464 40.800 0.054 0.000 0.967 48 D HN 0.510 nan 8.370 nan 0.000 0.464 49 E N 0.440 120.545 120.200 -0.160 0.000 2.118 49 E HA -0.128 4.204 4.350 -0.029 0.000 0.195 49 E C 2.212 178.740 176.600 -0.121 0.000 0.992 49 E CA 0.458 56.798 56.400 -0.100 0.000 0.804 49 E CB -0.170 29.470 29.700 -0.100 0.000 0.741 49 E HN 0.318 nan 8.360 nan 0.000 0.458 50 L N 0.334 121.418 121.223 -0.232 0.000 2.450 50 L HA -0.170 4.153 4.340 -0.029 0.000 0.224 50 L C 1.884 178.673 176.870 -0.135 0.000 1.149 50 L CA 0.537 55.253 54.840 -0.207 0.000 0.816 50 L CB -0.376 41.523 42.059 -0.266 0.000 0.932 50 L HN 0.153 nan 8.230 nan 0.000 0.449 51 Y N -0.924 119.349 120.300 -0.045 0.000 2.421 51 Y HA -0.141 4.390 4.550 -0.032 0.000 0.292 51 Y C 2.122 178.002 175.900 -0.034 0.000 1.136 51 Y CA 0.343 58.422 58.100 -0.036 0.000 1.255 51 Y CB -0.183 38.257 38.460 -0.034 0.000 0.991 51 Y HN 0.088 nan 8.280 nan 0.000 0.552 52 L N 0.077 121.362 121.223 0.102 0.000 2.622 52 L HA -0.124 4.199 4.340 -0.029 0.000 0.233 52 L C 1.047 177.932 176.870 0.025 0.000 1.156 52 L CA 1.294 56.163 54.840 0.049 0.000 0.866 52 L CB -0.792 41.280 42.059 0.023 0.000 0.980 52 L HN 0.201 nan 8.230 nan 0.000 0.448 53 D N -0.123 120.291 120.400 0.024 0.000 2.289 53 D HA 0.151 4.773 4.640 -0.029 0.000 0.207 53 D C 1.440 177.751 176.300 0.019 0.000 0.966 53 D CA 0.952 54.957 54.000 0.009 0.000 0.868 53 D CB 0.580 41.379 40.800 -0.003 0.000 0.943 53 D HN 0.355 nan 8.370 nan 0.000 0.514 54 G N 0.575 109.397 108.800 0.036 0.000 2.660 54 G HA2 -0.239 3.704 3.960 -0.029 0.000 0.215 54 G HA3 -0.239 3.704 3.960 -0.029 0.000 0.215 54 G C -0.350 174.567 174.900 0.028 0.000 1.345 54 G CA -0.439 44.674 45.100 0.021 0.000 0.877 54 G HN 0.251 nan 8.290 nan 0.000 0.549 55 N N 1.060 119.762 118.700 0.004 0.000 2.437 55 N HA 0.545 5.268 4.740 -0.029 0.000 0.259 55 N C 1.303 176.832 175.510 0.032 0.000 0.983 55 N CA 0.604 53.666 53.050 0.019 0.000 0.937 55 N CB 1.347 39.827 38.487 -0.012 0.000 1.122 55 N HN 1.158 nan 8.380 nan 0.000 0.499 56 A N 4.797 127.650 122.820 0.055 0.000 1.972 56 A HA -0.113 4.190 4.320 -0.029 0.000 0.219 56 A C 1.922 179.559 177.584 0.087 0.000 1.169 56 A CA 0.989 53.060 52.037 0.057 0.000 0.635 56 A CB -0.067 18.968 19.000 0.060 0.000 0.810 56 A HN 0.635 nan 8.150 nan 0.000 0.446 57 R N -0.124 120.465 120.500 0.148 0.000 2.189 57 R HA -0.063 4.260 4.340 -0.029 0.000 0.223 57 R C 1.393 177.822 176.300 0.214 0.000 1.092 57 R CA 1.169 57.422 56.100 0.256 0.000 0.989 57 R CB -0.441 30.090 30.300 0.384 0.000 0.876 57 R HN 0.732 nan 8.270 nan 0.000 0.457 58 Q N 0.240 120.097 119.800 0.095 0.000 2.319 58 Q HA 0.050 4.372 4.340 -0.029 0.000 0.202 58 Q C -0.059 175.998 176.000 0.095 0.000 0.896 58 Q CA -0.274 55.544 55.803 0.026 0.000 0.942 58 Q CB 0.216 28.785 28.738 -0.281 0.000 1.083 58 Q HN 0.054 nan 8.270 nan 0.000 0.510 59 N N 1.325 120.041 118.700 0.027 0.000 2.415 59 N HA 0.053 4.776 4.740 -0.029 0.000 0.250 59 N C -0.082 175.381 175.510 -0.077 0.000 1.127 59 N CA 0.128 53.177 53.050 -0.001 0.000 0.945 59 N CB 0.456 38.941 38.487 -0.004 0.000 1.196 59 N HN 0.192 nan 8.380 nan 0.000 0.499 60 L N 2.103 123.268 121.223 -0.097 0.000 2.653 60 L HA 0.286 4.609 4.340 -0.029 0.000 0.231 60 L C 1.585 178.356 176.870 -0.164 0.000 1.153 60 L CA -0.088 54.618 54.840 -0.223 0.000 0.933 60 L CB 0.004 41.884 42.059 -0.297 0.000 1.175 60 L HN 0.491 nan 8.230 nan 0.000 0.473 61 A N -0.774 121.992 122.820 -0.090 0.000 1.997 61 A HA 0.041 4.343 4.320 -0.029 0.000 0.212 61 A C 1.354 178.902 177.584 -0.058 0.000 1.178 61 A CA 0.512 52.519 52.037 -0.051 0.000 0.698 61 A CB 0.019 19.025 19.000 0.008 0.000 0.842 61 A HN 0.253 nan 8.150 nan 0.000 0.458 62 T N -1.737 112.786 114.554 -0.052 0.000 2.899 62 T HA 0.396 4.729 4.350 -0.029 0.000 0.295 62 T C 0.190 174.859 174.700 -0.052 0.000 1.033 62 T CA -0.147 61.966 62.100 0.021 0.000 1.084 62 T CB 0.115 68.982 68.868 -0.001 0.000 0.979 62 T HN 0.179 nan 8.240 nan 0.000 0.532 63 F N 1.041 120.929 119.950 -0.103 0.000 2.731 63 F HA 0.325 4.834 4.527 -0.030 0.000 0.298 63 F C 1.444 177.112 175.800 -0.220 0.000 1.106 63 F CA -0.650 57.263 58.000 -0.145 0.000 1.329 63 F CB -0.090 38.880 39.000 -0.050 0.000 1.100 63 F HN 0.429 nan 8.300 nan 0.000 0.592 64 C N 1.561 120.873 119.300 0.021 0.000 2.539 64 C HA 0.283 4.726 4.460 -0.029 0.000 0.392 64 C C 0.634 175.582 174.990 -0.071 0.000 1.269 64 C CA -1.228 57.751 59.018 -0.066 0.000 2.250 64 C CB 0.215 27.851 27.740 -0.173 0.000 2.584 64 C HN 0.184 nan 8.230 nan 0.000 0.589 65 Q N 1.635 121.409 119.800 -0.043 0.000 2.269 65 Q HA 0.046 4.368 4.340 -0.029 0.000 0.300 65 Q C 1.124 177.140 176.000 0.027 0.000 1.070 65 Q CA 0.783 56.590 55.803 0.007 0.000 0.957 65 Q CB 0.407 29.168 28.738 0.039 0.000 1.131 65 Q HN 0.986 nan 8.270 nan 0.000 0.377 66 T N -1.177 113.432 114.554 0.091 0.000 3.132 66 T HA 0.363 4.695 4.350 -0.029 0.000 0.274 66 T C -0.185 174.669 174.700 0.256 0.000 1.011 66 T CA -0.539 61.636 62.100 0.125 0.000 0.899 66 T CB 0.118 69.053 68.868 0.110 0.000 1.089 66 T HN 0.530 nan 8.240 nan 0.000 0.543 67 W N 1.170 122.498 121.300 0.045 0.000 3.363 67 W HA 0.554 5.199 4.660 -0.024 0.000 0.306 67 W C -2.270 174.288 176.519 0.065 0.000 1.253 67 W CA -0.613 56.780 57.345 0.080 0.000 1.195 67 W CB 1.502 31.016 29.460 0.090 0.000 1.366 67 W HN -0.039 nan 8.180 nan 0.000 0.551 68 D N 2.920 122.923 120.400 -0.662 0.000 2.756 68 D HA 0.146 4.769 4.640 -0.029 0.000 0.226 68 D C -0.864 174.694 176.300 -1.237 0.000 1.186 68 D CA -0.416 53.212 54.000 -0.620 0.000 0.845 68 D CB 2.130 42.649 40.800 -0.468 0.000 1.610 68 D HN 0.408 nan 8.370 nan 0.000 0.465 69 D N -0.620 119.340 120.400 -0.734 0.000 2.358 69 D HA -0.023 4.599 4.640 -0.029 0.000 0.244 69 D C 0.966 177.151 176.300 -0.192 0.000 1.163 69 D CA -0.276 53.416 54.000 -0.513 0.000 0.945 69 D CB 1.177 42.009 40.800 0.053 0.000 1.152 69 D HN 0.484 nan 8.370 nan 0.000 0.451 70 E N 0.126 120.258 120.200 -0.113 0.000 2.130 70 E HA -0.312 4.021 4.350 -0.029 0.000 0.196 70 E C 1.174 177.728 176.600 -0.077 0.000 0.998 70 E CA 1.319 57.671 56.400 -0.080 0.000 0.806 70 E CB -0.008 29.656 29.700 -0.061 0.000 0.738 70 E HN 0.405 nan 8.360 nan 0.000 0.459 71 N N -0.013 118.603 118.700 -0.139 0.000 2.244 71 N HA -0.122 4.600 4.740 -0.029 0.000 0.183 71 N C 1.807 177.090 175.510 -0.379 0.000 1.016 71 N CA 1.047 53.909 53.050 -0.313 0.000 0.866 71 N CB -0.135 38.012 38.487 -0.567 0.000 0.980 71 N HN 0.091 nan 8.380 nan 0.000 0.430 72 V N 1.248 120.981 119.914 -0.302 0.000 2.453 72 V HA -0.171 3.931 4.120 -0.029 0.000 0.247 72 V C 2.106 178.072 176.094 -0.213 0.000 1.048 72 V CA 1.269 63.421 62.300 -0.247 0.000 1.049 72 V CB -0.554 31.164 31.823 -0.174 0.000 0.672 72 V HN 0.406 nan 8.190 nan 0.000 0.457 73 H N 0.476 119.422 119.070 -0.207 0.000 2.353 73 H HA -0.128 4.414 4.556 -0.023 0.000 0.300 73 H C 2.396 177.644 175.328 -0.134 0.000 1.090 73 H CA 1.683 57.632 56.048 -0.165 0.000 1.327 73 H CB 0.140 29.798 29.762 -0.174 0.000 1.383 73 H HN 0.432 nan 8.280 nan 0.000 0.508 74 K N 0.406 120.790 120.400 -0.027 0.000 2.057 74 K HA -0.057 4.245 4.320 -0.029 0.000 0.206 74 K C 2.425 178.980 176.600 -0.074 0.000 1.050 74 K CA 0.617 56.871 56.287 -0.055 0.000 0.935 74 K CB 0.013 32.467 32.500 -0.076 0.000 0.715 74 K HN 0.150 nan 8.250 nan 0.000 0.439 75 L N 0.474 121.627 121.223 -0.117 0.000 2.083 75 L HA -0.172 4.150 4.340 -0.029 0.000 0.209 75 L C 2.560 179.388 176.870 -0.070 0.000 1.083 75 L CA 0.767 55.551 54.840 -0.094 0.000 0.752 75 L CB -0.326 41.659 42.059 -0.123 0.000 0.899 75 L HN 0.233 nan 8.230 nan 0.000 0.433 76 M N -0.507 119.039 119.600 -0.091 0.000 2.099 76 M HA -0.226 4.236 4.480 -0.029 0.000 0.262 76 M C 1.942 178.206 176.300 -0.059 0.000 1.067 76 M CA 1.722 56.972 55.300 -0.084 0.000 1.124 76 M CB -1.079 31.443 32.600 -0.129 0.000 1.353 76 M HN 0.209 nan 8.290 nan 0.000 0.410 77 D N 0.294 120.666 120.400 -0.047 0.000 2.144 77 D HA -0.109 4.514 4.640 -0.029 0.000 0.199 77 D C 2.100 178.385 176.300 -0.026 0.000 0.984 77 D CA 0.992 54.974 54.000 -0.029 0.000 0.834 77 D CB 0.033 40.823 40.800 -0.017 0.000 0.955 77 D HN 0.296 nan 8.370 nan 0.000 0.465 78 L N -0.362 120.844 121.223 -0.027 0.000 2.141 78 L HA -0.033 4.290 4.340 -0.029 0.000 0.209 78 L C 1.786 178.648 176.870 -0.014 0.000 1.094 78 L CA 0.837 55.667 54.840 -0.016 0.000 0.763 78 L CB -0.056 41.995 42.059 -0.014 0.000 0.908 78 L HN -0.016 nan 8.230 nan 0.000 0.437 79 S N -0.648 115.036 115.700 -0.026 0.000 2.557 79 S HA 0.120 4.573 4.470 -0.029 0.000 0.223 79 S C 1.666 176.233 174.600 -0.056 0.000 0.969 79 S CA -0.234 57.944 58.200 -0.038 0.000 0.927 79 S CB 0.141 63.321 63.200 -0.033 0.000 0.806 79 S HN 0.295 nan 8.310 nan 0.000 0.489 80 I N 2.178 122.722 120.570 -0.044 0.000 2.399 80 I HA -0.265 3.887 4.170 -0.029 0.000 0.254 80 I C 0.659 176.744 176.117 -0.052 0.000 1.146 80 I CA 1.348 62.622 61.300 -0.044 0.000 1.412 80 I CB -0.027 37.955 38.000 -0.030 0.000 1.076 80 I HN 0.308 nan 8.210 nan 0.000 0.432 81 N N -0.267 118.398 118.700 -0.058 0.000 2.200 81 N HA 0.136 4.859 4.740 -0.029 0.000 0.224 81 N C -0.487 174.912 175.510 -0.185 0.000 1.179 81 N CA -0.249 52.760 53.050 -0.067 0.000 0.877 81 N CB 0.502 38.985 38.487 -0.007 0.000 1.072 81 N HN 0.134 nan 8.380 nan 0.000 0.519 82 K N 1.386 121.623 120.400 -0.272 0.000 2.276 82 K HA 0.158 4.461 4.320 -0.029 0.000 0.285 82 K C -0.655 175.591 176.600 -0.590 0.000 1.062 82 K CA -0.478 55.427 56.287 -0.638 0.000 0.918 82 K CB 0.642 32.925 32.500 -0.363 0.000 1.055 82 K HN 0.007 nan 8.250 nan 0.000 0.477 83 N N 2.837 120.997 118.700 -0.901 0.000 2.406 83 N HA -0.021 4.702 4.740 -0.029 0.000 0.251 83 N C 0.362 175.752 175.510 -0.200 0.000 1.069 83 N CA -0.228 52.608 53.050 -0.357 0.000 0.947 83 N CB 0.420 38.810 38.487 -0.160 0.000 1.111 83 N HN 0.671 nan 8.380 nan 0.000 0.497 84 W N 4.952 126.107 121.300 -0.240 0.000 2.325 84 W HA -0.176 4.465 4.660 -0.031 0.000 0.299 84 W C 1.609 178.020 176.519 -0.180 0.000 1.215 84 W CA 0.817 58.053 57.345 -0.183 0.000 1.244 84 W CB -0.035 29.321 29.460 -0.174 0.000 1.140 84 W HN 0.634 nan 8.180 nan 0.000 0.523 85 I N 0.555 121.089 120.570 -0.062 0.000 2.617 85 I HA -0.122 4.031 4.170 -0.029 0.000 0.256 85 I C 0.382 176.291 176.117 -0.345 0.000 1.167 85 I CA 1.164 62.264 61.300 -0.333 0.000 1.469 85 I CB -0.461 37.148 38.000 -0.652 0.000 1.098 85 I HN -0.260 nan 8.210 nan 0.000 0.436 86 D N 1.822 122.129 120.400 -0.155 0.000 2.545 86 D HA 0.013 4.635 4.640 -0.029 0.000 0.227 86 D C 1.305 177.610 176.300 0.007 0.000 1.150 86 D CA 0.045 54.050 54.000 0.008 0.000 1.046 86 D CB 0.349 41.291 40.800 0.237 0.000 1.098 86 D HN 0.189 nan 8.370 nan 0.000 0.502 87 K N 1.019 121.350 120.400 -0.115 0.000 2.097 87 K HA -0.183 4.119 4.320 -0.029 0.000 0.206 87 K C 1.687 178.359 176.600 0.119 0.000 1.049 87 K CA 0.863 57.072 56.287 -0.129 0.000 0.933 87 K CB 0.154 32.471 32.500 -0.305 0.000 0.717 87 K HN 0.230 nan 8.250 nan 0.000 0.442 88 E N 1.311 121.580 120.200 0.114 0.000 2.158 88 E HA -0.090 4.242 4.350 -0.029 0.000 0.191 88 E C 1.502 178.101 176.600 -0.003 0.000 0.982 88 E CA 1.020 57.482 56.400 0.104 0.000 0.823 88 E CB 0.204 29.944 29.700 0.067 0.000 0.766 88 E HN 0.388 nan 8.360 nan 0.000 0.468 89 E N -1.322 118.839 120.200 -0.066 0.000 2.230 89 E HA -0.067 4.266 4.350 -0.029 0.000 0.192 89 E C -0.145 176.112 176.600 -0.573 0.000 0.987 89 E CA 0.485 56.701 56.400 -0.307 0.000 0.841 89 E CB 0.223 29.715 29.700 -0.347 0.000 0.783 89 E HN 0.290 nan 8.360 nan 0.000 0.481 90 Y N 0.259 120.558 120.300 -0.002 0.000 2.470 90 Y HA 0.192 4.725 4.550 -0.029 0.000 0.352 90 Y C -1.819 174.085 175.900 0.006 0.000 0.967 90 Y CA -2.103 55.992 58.100 -0.009 0.000 1.121 90 Y CB 0.860 39.300 38.460 -0.034 0.000 1.149 90 Y HN 0.028 nan 8.280 nan 0.000 0.641 91 P HA -0.232 nan 4.420 nan 0.000 0.218 91 P C 1.362 178.768 177.300 0.178 0.000 1.148 91 P CA 1.420 64.652 63.100 0.220 0.000 0.822 91 P CB 0.703 32.469 31.700 0.111 0.000 0.784 92 Q N 0.120 119.983 119.800 0.105 0.000 2.269 92 Q HA 0.025 4.347 4.340 -0.029 0.000 0.201 92 Q C 2.348 178.378 176.000 0.050 0.000 0.946 92 Q CA 1.297 57.146 55.803 0.075 0.000 0.877 92 Q CB -0.909 27.866 28.738 0.060 0.000 0.963 92 Q HN 0.071 nan 8.270 nan 0.000 0.472 93 S N -0.131 115.606 115.700 0.061 0.000 2.383 93 S HA -0.072 4.380 4.470 -0.029 0.000 0.227 93 S C 1.815 176.384 174.600 -0.053 0.000 1.026 93 S CA 0.890 59.102 58.200 0.021 0.000 0.981 93 S CB -0.356 62.862 63.200 0.030 0.000 0.818 93 S HN 0.578 nan 8.310 nan 0.000 0.472 94 A N 1.456 124.226 122.820 -0.084 0.000 1.898 94 A HA 0.149 4.452 4.320 -0.029 0.000 0.216 94 A C 2.327 179.833 177.584 -0.130 0.000 1.181 94 A CA 1.611 53.511 52.037 -0.229 0.000 0.620 94 A CB -0.994 17.795 19.000 -0.352 0.000 0.819 94 A HN 0.504 nan 8.150 nan 0.000 0.442 95 A N -0.113 122.713 122.820 0.009 0.000 1.933 95 A HA -0.055 4.247 4.320 -0.029 0.000 0.218 95 A C 2.106 179.653 177.584 -0.062 0.000 1.175 95 A CA 1.473 53.530 52.037 0.033 0.000 0.628 95 A CB -0.559 18.489 19.000 0.080 0.000 0.814 95 A HN 0.496 nan 8.150 nan 0.000 0.444 96 I N -0.354 120.147 120.570 -0.114 0.000 2.252 96 I HA -0.238 3.914 4.170 -0.029 0.000 0.245 96 I C 2.274 178.294 176.117 -0.162 0.000 1.102 96 I CA 1.874 63.001 61.300 -0.287 0.000 1.385 96 I CB -0.399 37.446 38.000 -0.258 0.000 1.064 96 I HN 0.472 nan 8.210 nan 0.000 0.414 97 D N 1.163 121.561 120.400 -0.003 0.000 2.123 97 D HA -0.200 4.423 4.640 -0.029 0.000 0.196 97 D C 2.227 178.644 176.300 0.195 0.000 0.992 97 D CA 1.307 55.417 54.000 0.184 0.000 0.833 97 D CB -0.028 40.876 40.800 0.173 0.000 0.954 97 D HN 0.249 nan 8.370 nan 0.000 0.455 98 L N -0.282 120.980 121.223 0.065 0.000 2.141 98 L HA -0.055 4.268 4.340 -0.029 0.000 0.209 98 L C 2.718 179.622 176.870 0.057 0.000 1.094 98 L CA 0.823 55.705 54.840 0.070 0.000 0.763 98 L CB -0.317 41.755 42.059 0.022 0.000 0.908 98 L HN 0.058 nan 8.230 nan 0.000 0.437 99 R N -0.986 119.514 120.500 0.001 0.000 2.075 99 R HA -0.135 4.188 4.340 -0.029 0.000 0.232 99 R C 2.419 178.761 176.300 0.070 0.000 1.126 99 R CA 1.597 57.700 56.100 0.004 0.000 0.963 99 R CB -0.705 29.528 30.300 -0.112 0.000 0.858 99 R HN 0.385 nan 8.270 nan 0.000 0.435 100 C N 0.191 119.552 119.300 0.102 0.000 2.413 100 C HA -0.069 4.373 4.460 -0.029 0.000 0.276 100 C C 2.725 177.615 174.990 -0.167 0.000 1.248 100 C CA 0.425 59.502 59.018 0.098 0.000 1.742 100 C CB -0.671 27.158 27.740 0.148 0.000 2.017 100 C HN 0.296 nan 8.230 nan 0.000 0.481 101 V N 1.953 121.853 119.914 -0.024 0.000 2.287 101 V HA -0.243 3.860 4.120 -0.029 0.000 0.248 101 V C 2.252 178.307 176.094 -0.065 0.000 1.053 101 V CA 2.201 64.502 62.300 0.001 0.000 1.027 101 V CB -0.683 31.258 31.823 0.196 0.000 0.646 101 V HN 0.540 nan 8.190 nan 0.000 0.447 102 N N -0.038 118.646 118.700 -0.026 0.000 2.069 102 N HA -0.154 4.569 4.740 -0.029 0.000 0.191 102 N C 1.821 177.258 175.510 -0.121 0.000 1.031 102 N CA 1.810 54.831 53.050 -0.048 0.000 0.852 102 N CB -0.405 38.075 38.487 -0.012 0.000 1.018 102 N HN 0.448 nan 8.380 nan 0.000 0.423 103 M N 0.067 119.589 119.600 -0.130 0.000 2.117 103 M HA -0.103 4.360 4.480 -0.029 0.000 0.262 103 M C 2.079 178.127 176.300 -0.419 0.000 1.065 103 M CA 1.109 56.269 55.300 -0.233 0.000 1.114 103 M CB -0.302 32.186 32.600 -0.186 0.000 1.361 103 M HN -0.087 nan 8.290 nan 0.000 0.408 104 V N 0.408 120.024 119.914 -0.496 0.000 2.453 104 V HA -0.187 3.916 4.120 -0.029 0.000 0.247 104 V C 2.674 178.309 176.094 -0.765 0.000 1.048 104 V CA 1.846 63.667 62.300 -0.797 0.000 1.049 104 V CB -1.128 30.130 31.823 -0.942 0.000 0.672 104 V HN 0.502 nan 8.190 nan 0.000 0.457 105 A N 0.236 122.830 122.820 -0.377 0.000 1.933 105 A HA -0.301 4.001 4.320 -0.029 0.000 0.218 105 A C 2.030 179.536 177.584 -0.130 0.000 1.175 105 A CA 2.225 54.184 52.037 -0.129 0.000 0.628 105 A CB -0.646 18.318 19.000 -0.059 0.000 0.814 105 A HN 0.620 nan 8.150 nan 0.000 0.444 106 D N -0.696 119.574 120.400 -0.216 0.000 2.117 106 D HA -0.138 4.485 4.640 -0.029 0.000 0.198 106 D C 1.735 177.847 176.300 -0.315 0.000 0.982 106 D CA 1.163 55.031 54.000 -0.221 0.000 0.828 106 D CB -0.216 40.461 40.800 -0.205 0.000 0.967 106 D HN 0.214 nan 8.370 nan 0.000 0.464 107 L N -0.294 120.689 121.223 -0.400 0.000 2.127 107 L HA -0.093 4.230 4.340 -0.029 0.000 0.211 107 L C 1.018 177.764 176.870 -0.206 0.000 1.089 107 L CA 1.266 55.853 54.840 -0.421 0.000 0.757 107 L CB -0.402 41.303 42.059 -0.590 0.000 0.899 107 L HN 0.279 nan 8.230 nan 0.000 0.434 108 W N -0.663 120.502 121.300 -0.225 0.000 3.325 108 W HA 0.248 4.891 4.660 -0.029 0.000 0.370 108 W C 0.526 177.013 176.519 -0.053 0.000 1.169 108 W CA -0.248 56.959 57.345 -0.229 0.000 1.874 108 W CB -1.463 27.850 29.460 -0.245 0.000 1.076 108 W HN 0.408 nan 8.180 nan 0.000 0.684 109 H N -1.219 117.892 119.070 0.068 0.000 2.791 109 H HA -0.106 4.433 4.556 -0.029 0.000 0.302 109 H C 0.920 176.308 175.328 0.101 0.000 1.198 109 H CA 0.535 56.600 56.048 0.028 0.000 1.145 109 H CB -1.500 28.226 29.762 -0.060 0.000 1.385 109 H HN 0.085 nan 8.280 nan 0.000 0.409 110 A N 0.526 123.455 122.820 0.181 0.000 2.445 110 A HA 0.435 4.738 4.320 -0.029 0.000 0.242 110 A C -1.624 175.907 177.584 -0.088 0.000 1.075 110 A CA -1.051 50.929 52.037 -0.096 0.000 0.777 110 A CB 0.275 19.101 19.000 -0.289 0.000 1.013 110 A HN 0.151 nan 8.150 nan 0.000 0.493 111 P HA 0.216 nan 4.420 nan 0.000 0.265 111 P C -0.169 177.091 177.300 -0.067 0.000 1.193 111 P CA 0.494 63.553 63.100 -0.069 0.000 0.765 111 P CB 0.482 32.138 31.700 -0.073 0.000 0.823 112 A N 5.924 128.720 122.820 -0.041 0.000 2.548 112 A HA 0.227 4.530 4.320 -0.029 0.000 0.247 112 A C -1.604 175.960 177.584 -0.033 0.000 1.067 112 A CA -0.780 51.235 52.037 -0.037 0.000 0.757 112 A CB -1.052 17.933 19.000 -0.025 0.000 0.996 112 A HN 0.435 nan 8.150 nan 0.000 0.504 113 P HA 0.140 nan 4.420 nan 0.000 0.271 113 P C 0.135 177.429 177.300 -0.011 0.000 1.233 113 P CA -0.127 62.962 63.100 -0.019 0.000 0.764 113 P CB 0.944 32.638 31.700 -0.011 0.000 0.825 114 K N 2.461 122.855 120.400 -0.009 0.000 2.147 114 K HA -0.120 4.182 4.320 -0.029 0.000 0.205 114 K C 1.383 177.982 176.600 -0.001 0.000 1.049 114 K CA 1.423 57.706 56.287 -0.006 0.000 0.936 114 K CB -0.128 32.369 32.500 -0.006 0.000 0.722 114 K HN 0.528 nan 8.250 nan 0.000 0.446 115 N N -0.243 118.458 118.700 0.002 0.000 2.322 115 N HA 0.007 4.729 4.740 -0.029 0.000 0.194 115 N C 0.919 176.436 175.510 0.011 0.000 1.126 115 N CA 0.860 53.914 53.050 0.007 0.000 0.845 115 N CB 0.631 39.124 38.487 0.009 0.000 0.976 115 N HN 0.235 nan 8.380 nan 0.000 0.475 116 G N -0.512 108.293 108.800 0.008 0.000 2.179 116 G HA2 -0.303 3.640 3.960 -0.029 0.000 0.260 116 G HA3 -0.303 3.640 3.960 -0.029 0.000 0.260 116 G C -0.216 174.694 174.900 0.017 0.000 0.977 116 G CA 0.483 45.590 45.100 0.012 0.000 0.641 116 G HN 0.674 nan 8.290 nan 0.000 0.533 117 Q N 0.362 120.175 119.800 0.021 0.000 2.290 117 Q HA 0.767 5.090 4.340 -0.029 0.000 0.269 117 Q C 0.145 176.165 176.000 0.034 0.000 1.016 117 Q CA 0.387 56.209 55.803 0.032 0.000 0.754 117 Q CB 1.307 30.071 28.738 0.044 0.000 1.247 117 Q HN 1.142 nan 8.270 nan 0.000 0.451 118 A N 2.727 125.568 122.820 0.035 0.000 2.386 118 A HA 0.509 4.811 4.320 -0.029 0.000 0.246 118 A C -0.513 177.130 177.584 0.098 0.000 1.089 118 A CA -0.404 51.657 52.037 0.041 0.000 0.790 118 A CB 0.561 19.574 19.000 0.021 0.000 1.042 118 A HN 0.587 nan 8.150 nan 0.000 0.497 119 V N 1.579 121.570 119.914 0.128 0.000 2.385 119 V HA 0.637 4.740 4.120 -0.029 0.000 0.269 119 V C 0.812 177.164 176.094 0.429 0.000 1.043 119 V CA 0.913 63.347 62.300 0.222 0.000 0.906 119 V CB -0.093 31.842 31.823 0.187 0.000 0.995 119 V HN 1.499 nan 8.190 nan 0.000 0.467 120 G N 3.081 112.173 108.800 0.487 0.000 2.313 120 G HA2 0.550 4.492 3.960 -0.029 0.000 0.296 120 G HA3 0.550 4.492 3.960 -0.029 0.000 0.296 120 G C -1.038 174.200 174.900 0.564 0.000 1.356 120 G CA 0.092 45.583 45.100 0.650 0.000 0.833 120 G HN 0.736 nan 8.290 nan 0.000 0.552 121 T N -0.632 114.271 114.554 0.581 0.000 2.840 121 T HA 0.514 4.847 4.350 -0.029 0.000 0.317 121 T C -0.998 173.942 174.700 0.400 0.000 1.401 121 T CA -0.606 61.798 62.100 0.507 0.000 1.028 121 T CB 1.685 70.838 68.868 0.474 0.000 1.317 121 T HN 0.839 nan 8.240 nan 0.000 0.495 122 N N 1.264 120.106 118.700 0.237 0.000 2.483 122 N HA 0.533 5.255 4.740 -0.029 0.000 0.269 122 N C -0.397 174.814 175.510 -0.498 0.000 1.209 122 N CA 0.083 52.848 53.050 -0.475 0.000 0.969 122 N CB 1.432 39.542 38.487 -0.630 0.000 1.173 122 N HN 0.891 nan 8.380 nan 0.000 0.475 123 T N -0.719 113.439 114.554 -0.661 0.000 2.812 123 T HA 0.346 4.678 4.350 -0.029 0.000 0.294 123 T C 1.357 175.721 174.700 -0.559 0.000 1.159 123 T CA -0.792 60.979 62.100 -0.549 0.000 1.008 123 T CB 0.709 69.382 68.868 -0.326 0.000 1.289 123 T HN 0.250 nan 8.240 nan 0.000 0.514 124 I N 0.918 121.235 120.570 -0.421 0.000 2.493 124 I HA 0.228 4.381 4.170 -0.029 0.000 0.254 124 I C 1.447 177.427 176.117 -0.228 0.000 1.160 124 I CA 1.746 62.861 61.300 -0.308 0.000 1.445 124 I CB -1.193 36.685 38.000 -0.204 0.000 1.086 124 I HN 1.035 nan 8.210 nan 0.000 0.433 125 G N -1.708 106.950 108.800 -0.238 0.000 2.430 125 G HA2 0.177 4.119 3.960 -0.029 0.000 0.300 125 G HA3 0.177 4.119 3.960 -0.029 0.000 0.300 125 G C 0.207 175.013 174.900 -0.157 0.000 1.330 125 G CA 0.080 45.052 45.100 -0.214 0.000 0.813 125 G HN -0.162 nan 8.290 nan 0.000 0.487 126 S N -0.556 115.093 115.700 -0.086 0.000 2.419 126 S HA -0.096 4.357 4.470 -0.029 0.000 0.233 126 S C 2.572 177.091 174.600 -0.136 0.000 1.016 126 S CA 1.894 60.060 58.200 -0.057 0.000 0.974 126 S CB -0.216 62.988 63.200 0.007 0.000 0.786 126 S HN 0.741 nan 8.310 nan 0.000 0.492 127 S N 1.427 117.048 115.700 -0.132 0.000 2.351 127 S HA -0.209 4.243 4.470 -0.029 0.000 0.220 127 S C 1.937 176.414 174.600 -0.205 0.000 1.035 127 S CA 1.834 59.923 58.200 -0.185 0.000 1.031 127 S CB -0.458 62.681 63.200 -0.100 0.000 0.928 127 S HN 0.671 nan 8.310 nan 0.000 0.433 128 E N 0.337 120.448 120.200 -0.149 0.000 2.077 128 E HA -0.126 4.207 4.350 -0.029 0.000 0.193 128 E C 2.126 178.601 176.600 -0.209 0.000 0.989 128 E CA 1.087 57.396 56.400 -0.153 0.000 0.800 128 E CB -0.489 29.120 29.700 -0.152 0.000 0.746 128 E HN 0.596 nan 8.360 nan 0.000 0.452 129 A N 0.533 123.241 122.820 -0.187 0.000 1.908 129 A HA -0.226 4.077 4.320 -0.029 0.000 0.218 129 A C 2.484 179.934 177.584 -0.224 0.000 1.181 129 A CA 1.581 53.528 52.037 -0.150 0.000 0.627 129 A CB -1.003 17.967 19.000 -0.051 0.000 0.818 129 A HN 0.553 nan 8.150 nan 0.000 0.445 130 C N -0.758 118.335 119.300 -0.345 0.000 2.440 130 C HA -0.078 4.365 4.460 -0.029 0.000 0.278 130 C C 2.894 177.373 174.990 -0.851 0.000 1.295 130 C CA 1.231 59.841 59.018 -0.681 0.000 1.738 130 C CB -0.999 26.064 27.740 -1.129 0.000 1.987 130 C HN 0.583 nan 8.230 nan 0.000 0.492 131 M N 0.375 119.613 119.600 -0.603 0.000 2.200 131 M HA -0.029 4.434 4.480 -0.029 0.000 0.265 131 M C 2.064 178.080 176.300 -0.474 0.000 1.066 131 M CA 1.531 56.522 55.300 -0.515 0.000 1.127 131 M CB -1.299 31.184 32.600 -0.193 0.000 1.379 131 M HN 0.376 nan 8.290 nan 0.000 0.420 132 L N -0.426 120.583 121.223 -0.357 0.000 2.027 132 L HA -0.095 4.227 4.340 -0.029 0.000 0.206 132 L C 2.712 179.653 176.870 0.118 0.000 1.074 132 L CA 1.359 56.034 54.840 -0.276 0.000 0.745 132 L CB -1.379 40.454 42.059 -0.377 0.000 0.898 132 L HN 0.367 nan 8.230 nan 0.000 0.433 133 G N -0.362 108.400 108.800 -0.064 0.000 2.422 133 G HA2 -0.170 3.772 3.960 -0.029 0.000 0.218 133 G HA3 -0.170 3.772 3.960 -0.029 0.000 0.218 133 G C 1.578 176.415 174.900 -0.104 0.000 1.146 133 G CA 0.725 45.802 45.100 -0.038 0.000 0.769 133 G HN 0.487 nan 8.290 nan 0.000 0.547 134 G N 0.485 109.040 108.800 -0.408 0.000 2.402 134 G HA2 -0.132 3.811 3.960 -0.029 0.000 0.216 134 G HA3 -0.132 3.811 3.960 -0.029 0.000 0.216 134 G C 1.860 176.715 174.900 -0.075 0.000 1.162 134 G CA 0.780 45.522 45.100 -0.597 0.000 0.777 134 G HN 0.385 nan 8.290 nan 0.000 0.539 135 M N 0.733 120.299 119.600 -0.056 0.000 2.117 135 M HA -0.020 4.443 4.480 -0.029 0.000 0.262 135 M C 3.072 179.507 176.300 0.224 0.000 1.065 135 M CA 1.389 56.724 55.300 0.059 0.000 1.114 135 M CB -0.237 32.264 32.600 -0.164 0.000 1.361 135 M HN 0.332 nan 8.290 nan 0.000 0.408 136 A N 0.071 123.043 122.820 0.254 0.000 1.940 136 A HA -0.202 4.101 4.320 -0.029 0.000 0.219 136 A C 2.112 179.918 177.584 0.370 0.000 1.176 136 A CA 1.635 53.846 52.037 0.290 0.000 0.631 136 A CB -0.614 18.691 19.000 0.509 0.000 0.814 136 A HN 0.466 nan 8.150 nan 0.000 0.446 137 M N -1.123 118.682 119.600 0.342 0.000 2.086 137 M HA -0.157 4.306 4.480 -0.029 0.000 0.261 137 M C 2.349 178.898 176.300 0.414 0.000 1.067 137 M CA 2.052 57.546 55.300 0.323 0.000 1.116 137 M CB -0.291 32.432 32.600 0.205 0.000 1.348 137 M HN 0.494 nan 8.290 nan 0.000 0.407 138 K N -0.117 120.579 120.400 0.493 0.000 2.063 138 K HA -0.210 4.093 4.320 -0.029 0.000 0.208 138 K C 1.954 178.924 176.600 0.615 0.000 1.048 138 K CA 1.529 58.155 56.287 0.566 0.000 0.928 138 K CB -0.162 32.716 32.500 0.630 0.000 0.713 138 K HN 0.458 nan 8.250 nan 0.000 0.442 139 W N 1.069 122.529 121.300 0.267 0.000 2.358 139 W HA -0.149 4.495 4.660 -0.028 0.000 0.303 139 W C 2.174 178.796 176.519 0.171 0.000 1.208 139 W CA 0.824 58.287 57.345 0.197 0.000 1.274 139 W CB -0.098 29.437 29.460 0.126 0.000 1.138 139 W HN 0.195 nan 8.180 nan 0.000 0.515 140 R N -0.966 119.782 120.500 0.414 0.000 2.096 140 R HA -0.212 4.111 4.340 -0.029 0.000 0.235 140 R C 1.951 178.403 176.300 0.253 0.000 1.127 140 R CA 1.905 58.171 56.100 0.277 0.000 0.968 140 R CB -1.117 29.341 30.300 0.263 0.000 0.861 140 R HN 0.224 nan 8.270 nan 0.000 0.440 141 W N 2.052 123.437 121.300 0.140 0.000 2.355 141 W HA -0.150 4.492 4.660 -0.029 0.000 0.309 141 W C 1.994 178.546 176.519 0.055 0.000 1.206 141 W CA 1.246 58.650 57.345 0.098 0.000 1.284 141 W CB -0.177 29.350 29.460 0.112 0.000 1.145 141 W HN -0.141 nan 8.180 nan 0.000 0.502 142 R N 0.275 120.757 120.500 -0.031 0.000 2.096 142 R HA -0.195 4.128 4.340 -0.029 0.000 0.240 142 R C 2.329 178.452 176.300 -0.295 0.000 1.139 142 R CA 1.872 57.768 56.100 -0.339 0.000 0.952 142 R CB -0.521 29.663 30.300 -0.194 0.000 0.854 142 R HN 0.104 nan 8.270 nan 0.000 0.436 143 K N 0.346 120.670 120.400 -0.126 0.000 2.057 143 K HA -0.164 4.139 4.320 -0.029 0.000 0.207 143 K C 2.067 178.595 176.600 -0.121 0.000 1.049 143 K CA 1.030 57.264 56.287 -0.089 0.000 0.931 143 K CB -0.278 32.221 32.500 -0.002 0.000 0.714 143 K HN 0.190 nan 8.250 nan 0.000 0.440 144 R N 0.392 120.816 120.500 -0.126 0.000 2.081 144 R HA -0.075 4.248 4.340 -0.029 0.000 0.235 144 R C 2.260 178.436 176.300 -0.206 0.000 1.131 144 R CA 1.258 57.285 56.100 -0.121 0.000 0.960 144 R CB 0.014 30.276 30.300 -0.062 0.000 0.856 144 R HN 0.077 nan 8.270 nan 0.000 0.436 145 M N 0.433 119.797 119.600 -0.394 0.000 2.132 145 M HA -0.110 4.352 4.480 -0.029 0.000 0.263 145 M C 1.790 177.935 176.300 -0.260 0.000 1.065 145 M CA 1.614 56.672 55.300 -0.402 0.000 1.122 145 M CB -0.783 31.380 32.600 -0.730 0.000 1.365 145 M HN 0.178 nan 8.290 nan 0.000 0.411 146 E N 0.423 120.475 120.200 -0.247 0.000 2.268 146 E HA -0.080 4.252 4.350 -0.029 0.000 0.195 146 E C 1.937 178.470 176.600 -0.112 0.000 0.995 146 E CA 0.982 57.285 56.400 -0.163 0.000 0.836 146 E CB -0.130 29.481 29.700 -0.149 0.000 0.763 146 E HN 0.485 nan 8.360 nan 0.000 0.491 147 A N 0.944 123.700 122.820 -0.106 0.000 2.121 147 A HA 0.067 4.370 4.320 -0.029 0.000 0.218 147 A C 2.064 179.610 177.584 -0.063 0.000 1.154 147 A CA 1.302 53.296 52.037 -0.071 0.000 0.679 147 A CB -0.036 18.929 19.000 -0.058 0.000 0.795 147 A HN 0.236 nan 8.150 nan 0.000 0.458 148 A N -2.055 120.718 122.820 -0.078 0.000 2.470 148 A HA 0.475 4.778 4.320 -0.029 0.000 0.251 148 A C 1.498 179.045 177.584 -0.062 0.000 1.245 148 A CA 0.880 52.879 52.037 -0.062 0.000 0.932 148 A CB -0.640 18.323 19.000 -0.061 0.000 1.037 148 A HN 1.737 nan 8.150 nan 0.000 0.522 149 G N 0.296 109.052 108.800 -0.073 0.000 2.179 149 G HA2 -0.271 3.671 3.960 -0.029 0.000 0.257 149 G HA3 -0.271 3.671 3.960 -0.029 0.000 0.257 149 G C 0.116 174.975 174.900 -0.069 0.000 1.010 149 G CA 0.778 45.839 45.100 -0.066 0.000 0.736 149 G HN 0.580 nan 8.290 nan 0.000 0.513 150 K N 0.770 121.113 120.400 -0.093 0.000 2.095 150 K HA 0.488 4.790 4.320 -0.029 0.000 0.252 150 K C -2.012 174.524 176.600 -0.106 0.000 0.977 150 K CA -1.703 54.533 56.287 -0.085 0.000 0.900 150 K CB 1.547 33.999 32.500 -0.080 0.000 1.060 150 K HN 0.101 nan 8.250 nan 0.000 0.449 151 P HA -0.004 nan 4.420 nan 0.000 0.271 151 P C -0.133 177.135 177.300 -0.055 0.000 1.218 151 P CA 0.013 63.089 63.100 -0.039 0.000 0.780 151 P CB 0.579 32.285 31.700 0.010 0.000 0.901 152 T N -3.103 111.425 114.554 -0.042 0.000 3.296 152 T HA 0.102 4.435 4.350 -0.029 0.000 0.285 152 T C 0.596 175.458 174.700 0.269 0.000 1.014 152 T CA -0.371 61.733 62.100 0.006 0.000 0.920 152 T CB -0.604 68.135 68.868 -0.215 0.000 1.143 152 T HN 0.351 nan 8.240 nan 0.000 0.522 153 D N 1.494 122.010 120.400 0.194 0.000 2.347 153 D HA -0.019 4.603 4.640 -0.029 0.000 0.213 153 D C 0.701 177.097 176.300 0.161 0.000 0.985 153 D CA 0.169 54.261 54.000 0.153 0.000 0.879 153 D CB 0.077 40.930 40.800 0.089 0.000 0.919 153 D HN 0.409 nan 8.370 nan 0.000 0.526 154 K N 1.549 122.080 120.400 0.219 0.000 3.163 154 K HA 0.257 4.560 4.320 -0.029 0.000 0.186 154 K C -2.591 174.025 176.600 0.027 0.000 1.111 154 K CA -1.392 54.968 56.287 0.122 0.000 0.918 154 K CB 1.783 34.346 32.500 0.105 0.000 1.059 154 K HN 0.168 nan 8.250 nan 0.000 0.558 155 P HA 0.018 nan 4.420 nan 0.000 0.275 155 P C -1.072 176.043 177.300 -0.307 0.000 1.228 155 P CA -0.190 62.567 63.100 -0.572 0.000 0.786 155 P CB 0.761 32.064 31.700 -0.662 0.000 0.927 156 N N 1.477 119.970 118.700 -0.346 0.000 2.357 156 N HA 0.599 5.322 4.740 -0.029 0.000 0.284 156 N C -1.802 173.602 175.510 -0.175 0.000 1.236 156 N CA -0.989 51.954 53.050 -0.178 0.000 0.774 156 N CB 1.081 39.498 38.487 -0.116 0.000 1.534 156 N HN 0.229 nan 8.380 nan 0.000 0.478 157 L N 0.826 121.992 121.223 -0.094 0.000 2.381 157 L HA 0.649 4.972 4.340 -0.029 0.000 0.274 157 L C -1.514 175.286 176.870 -0.117 0.000 0.988 157 L CA -0.857 53.928 54.840 -0.091 0.000 0.824 157 L CB 1.901 43.960 42.059 -0.000 0.000 1.263 157 L HN 0.548 nan 8.230 nan 0.000 0.410 158 V N 4.613 124.443 119.914 -0.140 0.000 2.439 158 V HA 0.683 4.785 4.120 -0.029 0.000 0.282 158 V C 0.189 176.180 176.094 -0.172 0.000 1.039 158 V CA -0.096 62.121 62.300 -0.138 0.000 0.913 158 V CB 0.987 32.731 31.823 -0.131 0.000 0.983 158 V HN 1.082 nan 8.190 nan 0.000 0.460 159 C N 2.494 121.703 119.300 -0.151 0.000 3.293 159 C HA 0.975 5.417 4.460 -0.029 0.000 0.362 159 C C 0.477 175.417 174.990 -0.084 0.000 1.539 159 C CA -0.063 58.856 59.018 -0.164 0.000 1.201 159 C CB 1.156 28.735 27.740 -0.269 0.000 1.770 159 C HN 0.974 nan 8.230 nan 0.000 0.440 160 G N -0.461 108.311 108.800 -0.046 0.000 2.940 160 G HA2 0.759 4.701 3.960 -0.029 0.000 0.164 160 G HA3 0.759 4.701 3.960 -0.029 0.000 0.164 160 G C -2.555 172.388 174.900 0.072 0.000 1.326 160 G CA -0.761 44.355 45.100 0.026 0.000 1.020 160 G HN 0.800 nan 8.290 nan 0.000 0.586 161 P HA 0.152 nan 4.420 nan 0.000 0.241 161 P C 0.514 178.034 177.300 0.367 0.000 1.760 161 P CA -0.102 63.140 63.100 0.237 0.000 1.081 161 P CB -0.247 31.608 31.700 0.258 0.000 1.975 162 V N -0.428 119.657 119.914 0.285 0.000 3.185 162 V HA 0.198 4.300 4.120 -0.029 0.000 0.305 162 V C 0.690 177.027 176.094 0.405 0.000 1.090 162 V CA -0.628 61.855 62.300 0.305 0.000 1.107 162 V CB 0.383 32.351 31.823 0.241 0.000 1.061 162 V HN 0.250 nan 8.190 nan 0.000 0.480 163 Q N 0.588 120.573 119.800 0.310 0.000 2.417 163 Q HA 0.160 4.483 4.340 -0.029 0.000 0.241 163 Q C 0.814 176.978 176.000 0.273 0.000 1.008 163 Q CA -0.276 55.621 55.803 0.157 0.000 0.901 163 Q CB 1.162 29.905 28.738 0.009 0.000 1.259 163 Q HN 0.875 nan 8.270 nan 0.000 0.489 164 I N 2.675 123.337 120.570 0.153 0.000 2.423 164 I HA -0.298 3.854 4.170 -0.029 0.000 0.254 164 I C 2.277 178.479 176.117 0.142 0.000 1.151 164 I CA 1.378 62.763 61.300 0.142 0.000 1.421 164 I CB -0.538 37.462 38.000 0.001 0.000 1.079 164 I HN 0.832 nan 8.210 nan 0.000 0.431 165 C N -1.414 117.896 119.300 0.017 0.000 2.410 165 C HA -0.162 4.280 4.460 -0.029 0.000 0.281 165 C C 2.437 177.338 174.990 -0.148 0.000 1.318 165 C CA 0.098 59.039 59.018 -0.128 0.000 1.776 165 C CB -2.254 25.312 27.740 -0.290 0.000 1.942 165 C HN 0.668 nan 8.230 nan 0.000 0.508 166 W N -0.023 121.343 121.300 0.111 0.000 2.518 166 W HA 0.077 4.720 4.660 -0.028 0.000 0.273 166 W C 2.913 179.491 176.519 0.100 0.000 1.247 166 W CA 0.960 58.362 57.345 0.095 0.000 1.288 166 W CB -0.470 28.999 29.460 0.014 0.000 1.107 166 W HN 0.492 nan 8.180 nan 0.000 0.586 167 H N 0.177 119.381 119.070 0.223 0.000 2.395 167 H HA -0.028 4.511 4.556 -0.029 0.000 0.299 167 H C 1.824 177.141 175.328 -0.019 0.000 1.070 167 H CA 1.180 57.297 56.048 0.114 0.000 1.356 167 H CB 0.106 29.910 29.762 0.070 0.000 1.401 167 H HN 0.229 nan 8.280 nan 0.000 0.524 168 K N 0.433 120.833 120.400 0.000 0.000 2.057 168 K HA -0.122 4.181 4.320 -0.029 0.000 0.206 168 K C 2.076 178.402 176.600 -0.458 0.000 1.050 168 K CA 0.988 57.000 56.287 -0.458 0.000 0.935 168 K CB -0.268 31.947 32.500 -0.474 0.000 0.715 168 K HN 0.084 nan 8.250 nan 0.000 0.439 169 F N 2.268 122.141 119.950 -0.129 0.000 2.069 169 F HA -0.258 4.251 4.527 -0.029 0.000 0.298 169 F C 2.233 178.206 175.800 0.288 0.000 1.113 169 F CA 1.587 59.698 58.000 0.185 0.000 1.214 169 F CB -0.551 38.500 39.000 0.085 0.000 0.978 169 F HN -0.013 nan 8.300 nan 0.000 0.474 170 A N 0.317 123.156 122.820 0.032 0.000 1.908 170 A HA -0.232 4.071 4.320 -0.029 0.000 0.218 170 A C 2.226 179.768 177.584 -0.069 0.000 1.181 170 A CA 2.005 54.000 52.037 -0.071 0.000 0.627 170 A CB -0.814 18.222 19.000 0.059 0.000 0.818 170 A HN 0.451 nan 8.150 nan 0.000 0.445 171 R N -1.221 119.247 120.500 -0.053 0.000 2.062 171 R HA -0.093 4.230 4.340 -0.029 0.000 0.229 171 R C 1.821 178.181 176.300 0.099 0.000 1.128 171 R CA 1.768 57.870 56.100 0.004 0.000 0.960 171 R CB -0.828 29.468 30.300 -0.007 0.000 0.855 171 R HN 0.540 nan 8.270 nan 0.000 0.432 172 Y N -1.402 118.853 120.300 -0.075 0.000 2.242 172 Y HA -0.095 4.437 4.550 -0.029 0.000 0.291 172 Y C 1.447 177.087 175.900 -0.434 0.000 1.137 172 Y CA 0.145 58.070 58.100 -0.293 0.000 1.181 172 Y CB -0.499 37.692 38.460 -0.448 0.000 0.989 172 Y HN 0.182 nan 8.280 nan 0.000 0.527 173 W N 0.893 122.141 121.300 -0.085 0.000 3.223 173 W HA 0.154 4.797 4.660 -0.029 0.000 0.389 173 W C -0.359 176.088 176.519 -0.120 0.000 1.118 173 W CA -0.040 57.227 57.345 -0.130 0.000 1.902 173 W CB -0.053 29.211 29.460 -0.327 0.000 1.094 173 W HN 0.128 nan 8.180 nan 0.000 0.666 174 D N 0.895 121.317 120.400 0.037 0.000 2.697 174 D HA -0.151 4.471 4.640 -0.029 0.000 0.238 174 D C -0.391 175.917 176.300 0.014 0.000 1.152 174 D CA 0.750 54.767 54.000 0.028 0.000 0.666 174 D CB -1.514 39.314 40.800 0.047 0.000 1.037 174 D HN -0.112 nan 8.370 nan 0.000 0.423 175 V N 0.567 120.460 119.914 -0.035 0.000 2.555 175 V HA 0.205 4.307 4.120 -0.029 0.000 0.302 175 V C 0.611 176.691 176.094 -0.023 0.000 1.038 175 V CA -0.816 61.461 62.300 -0.039 0.000 0.887 175 V CB 2.244 34.042 31.823 -0.042 0.000 0.991 175 V HN 0.127 nan 8.190 nan 0.000 0.434 176 E N 3.583 123.764 120.200 -0.030 0.000 2.217 176 E HA 0.233 4.566 4.350 -0.029 0.000 0.279 176 E C -0.941 175.644 176.600 -0.025 0.000 1.068 176 E CA -0.621 55.765 56.400 -0.022 0.000 0.882 176 E CB 0.998 30.682 29.700 -0.027 0.000 1.039 176 E HN 0.532 nan 8.360 nan 0.000 0.418 177 L N 5.820 127.032 121.223 -0.019 0.000 2.278 177 L HA 0.219 4.541 4.340 -0.029 0.000 0.287 177 L C -0.200 176.636 176.870 -0.056 0.000 1.072 177 L CA 0.149 54.965 54.840 -0.041 0.000 0.819 177 L CB 0.511 42.520 42.059 -0.082 0.000 1.176 177 L HN 0.504 nan 8.230 nan 0.000 0.435 178 R N 4.642 125.103 120.500 -0.066 0.000 2.755 178 R HA 0.182 4.505 4.340 -0.029 0.000 0.268 178 R C -0.500 175.758 176.300 -0.070 0.000 1.295 178 R CA -0.224 55.840 56.100 -0.060 0.000 1.379 178 R CB 0.328 30.591 30.300 -0.062 0.000 1.170 178 R HN 0.598 nan 8.270 nan 0.000 0.584 179 E N 3.807 123.971 120.200 -0.060 0.000 2.152 179 E HA 0.103 4.436 4.350 -0.029 0.000 0.285 179 E C -0.378 176.204 176.600 -0.031 0.000 1.043 179 E CA -0.424 55.946 56.400 -0.049 0.000 0.839 179 E CB 0.667 30.350 29.700 -0.029 0.000 1.069 179 E HN 0.417 nan 8.360 nan 0.000 0.399 180 I N 8.218 128.765 120.570 -0.037 0.000 2.517 180 I HA 0.113 4.265 4.170 -0.029 0.000 0.285 180 I C -1.672 174.429 176.117 -0.028 0.000 1.106 180 I CA -1.690 59.587 61.300 -0.039 0.000 1.402 180 I CB 0.447 38.418 38.000 -0.049 0.000 1.399 180 I HN 0.428 nan 8.210 nan 0.000 0.535 181 P HA 0.153 nan 4.420 nan 0.000 0.274 181 P C -0.641 176.631 177.300 -0.047 0.000 1.237 181 P CA -0.451 62.631 63.100 -0.029 0.000 0.793 181 P CB 0.883 32.568 31.700 -0.026 0.000 0.977 182 M N 1.929 121.505 119.600 -0.040 0.000 2.241 182 M HA 0.277 4.740 4.480 -0.029 0.000 0.335 182 M C 0.941 177.211 176.300 -0.050 0.000 1.122 182 M CA 0.412 55.687 55.300 -0.043 0.000 1.164 182 M CB 0.437 33.027 32.600 -0.017 0.000 1.459 182 M HN 0.374 nan 8.290 nan 0.000 0.461 183 R N 1.681 122.144 120.500 -0.061 0.000 2.604 183 R HA 0.543 4.865 4.340 -0.029 0.000 0.270 183 R C -3.169 173.107 176.300 -0.039 0.000 1.052 183 R CA -1.906 54.164 56.100 -0.050 0.000 0.902 183 R CB 0.854 31.117 30.300 -0.062 0.000 1.233 183 R HN 0.300 nan 8.270 nan 0.000 0.455 184 P HA -0.110 nan 4.420 nan 0.000 0.259 184 P C 0.615 177.916 177.300 0.001 0.000 1.163 184 P CA 1.919 65.017 63.100 -0.003 0.000 0.760 184 P CB 0.520 32.218 31.700 -0.002 0.000 0.762 185 G N 2.429 111.247 108.800 0.029 0.000 2.217 185 G HA2 -0.269 3.673 3.960 -0.029 0.000 0.246 185 G HA3 -0.269 3.673 3.960 -0.029 0.000 0.246 185 G C 0.180 175.109 174.900 0.048 0.000 0.990 185 G CA 0.248 45.378 45.100 0.050 0.000 0.627 185 G HN 0.679 nan 8.290 nan 0.000 0.522 186 Q N -0.085 119.690 119.800 -0.041 0.000 3.761 186 Q HA 0.488 4.810 4.340 -0.029 0.000 0.206 186 Q C 0.274 176.101 176.000 -0.290 0.000 0.900 186 Q CA -0.457 55.166 55.803 -0.300 0.000 0.737 186 Q CB 0.152 28.649 28.738 -0.402 0.000 1.454 186 Q HN 0.357 nan 8.270 nan 0.000 0.448 187 L N 3.899 125.149 121.223 0.045 0.000 2.939 187 L HA 0.330 4.653 4.340 -0.029 0.000 0.239 187 L C -0.548 176.505 176.870 0.304 0.000 1.325 187 L CA 0.035 54.966 54.840 0.152 0.000 1.170 187 L CB -0.919 41.270 42.059 0.217 0.000 1.538 187 L HN 0.352 nan 8.230 nan 0.000 0.452 188 F N -2.969 117.014 119.950 0.054 0.000 2.877 188 F HA 0.430 4.939 4.527 -0.029 0.000 0.319 188 F C -0.599 175.224 175.800 0.038 0.000 1.174 188 F CA -1.693 56.340 58.000 0.055 0.000 0.903 188 F CB 1.325 40.363 39.000 0.064 0.000 1.357 188 F HN -0.182 nan 8.300 nan 0.000 0.472 189 M N 3.829 123.554 119.600 0.208 0.000 2.135 189 M HA 0.254 4.717 4.480 -0.029 0.000 0.345 189 M C -0.988 175.418 176.300 0.176 0.000 1.340 189 M CA -0.320 55.030 55.300 0.083 0.000 1.162 189 M CB 0.057 32.697 32.600 0.066 0.000 1.570 189 M HN 0.685 nan 8.290 nan 0.000 0.454 190 D N 5.490 125.900 120.400 0.018 0.000 2.294 190 D HA 0.305 4.928 4.640 -0.029 0.000 0.250 190 D C -2.474 173.864 176.300 0.063 0.000 1.058 190 D CA -1.648 52.415 54.000 0.105 0.000 0.950 190 D CB 0.627 41.410 40.800 -0.027 0.000 1.158 190 D HN 0.292 nan 8.370 nan 0.000 0.453 191 P HA -0.202 nan 4.420 nan 0.000 0.215 191 P C 1.510 178.808 177.300 -0.004 0.000 1.157 191 P CA 1.773 64.895 63.100 0.038 0.000 0.874 191 P CB 0.149 31.884 31.700 0.059 0.000 0.790 192 K N -0.055 120.347 120.400 0.002 0.000 2.009 192 K HA -0.176 4.127 4.320 -0.029 0.000 0.210 192 K C 2.170 178.747 176.600 -0.037 0.000 1.049 192 K CA 1.570 57.849 56.287 -0.013 0.000 0.929 192 K CB -0.210 32.287 32.500 -0.006 0.000 0.714 192 K HN -0.050 nan 8.250 nan 0.000 0.440 193 R N 0.194 120.668 120.500 -0.045 0.000 2.148 193 R HA -0.091 4.232 4.340 -0.029 0.000 0.227 193 R C 2.418 178.674 176.300 -0.074 0.000 1.103 193 R CA 1.388 57.453 56.100 -0.058 0.000 0.983 193 R CB -0.264 29.997 30.300 -0.066 0.000 0.874 193 R HN 0.416 nan 8.270 nan 0.000 0.451 194 M N 0.775 120.329 119.600 -0.077 0.000 2.067 194 M HA -0.185 4.278 4.480 -0.029 0.000 0.260 194 M C 1.783 177.974 176.300 -0.182 0.000 1.069 194 M CA 1.748 56.982 55.300 -0.109 0.000 1.117 194 M CB 0.021 32.567 32.600 -0.090 0.000 1.334 194 M HN 0.021 nan 8.290 nan 0.000 0.407 195 I N 0.966 121.414 120.570 -0.202 0.000 2.208 195 I HA -0.279 3.874 4.170 -0.029 0.000 0.245 195 I C 2.180 178.157 176.117 -0.234 0.000 1.097 195 I CA 1.675 62.778 61.300 -0.330 0.000 1.363 195 I CB -1.657 36.221 38.000 -0.203 0.000 1.051 195 I HN 0.455 nan 8.210 nan 0.000 0.413 196 E N 0.789 120.920 120.200 -0.115 0.000 2.085 196 E HA -0.212 4.121 4.350 -0.029 0.000 0.194 196 E C 2.239 178.799 176.600 -0.066 0.000 0.994 196 E CA 1.572 57.936 56.400 -0.060 0.000 0.801 196 E CB -0.119 29.558 29.700 -0.039 0.000 0.743 196 E HN 0.516 nan 8.360 nan 0.000 0.453 197 A N 0.453 123.216 122.820 -0.094 0.000 2.067 197 A HA -0.034 4.269 4.320 -0.029 0.000 0.217 197 A C 1.214 178.741 177.584 -0.095 0.000 1.156 197 A CA 0.160 52.148 52.037 -0.081 0.000 0.683 197 A CB -0.111 18.839 19.000 -0.083 0.000 0.808 197 A HN 0.237 nan 8.150 nan 0.000 0.455 198 C N 1.423 120.617 119.300 -0.177 0.000 2.605 198 C HA 0.552 4.995 4.460 -0.029 0.000 0.404 198 C C 0.176 175.169 174.990 0.005 0.000 1.284 198 C CA -0.016 58.891 59.018 -0.184 0.000 2.199 198 C CB 0.106 27.549 27.740 -0.496 0.000 2.647 198 C HN 0.783 nan 8.230 nan 0.000 0.604 199 D N -0.359 120.121 120.400 0.134 0.000 2.779 199 D HA 0.115 4.738 4.640 -0.029 0.000 0.331 199 D C 0.474 176.926 176.300 0.253 0.000 1.331 199 D CA -0.604 53.545 54.000 0.248 0.000 0.866 199 D CB 0.027 40.917 40.800 0.151 0.000 1.409 199 D HN 0.602 nan 8.370 nan 0.000 0.486 200 E N -0.401 119.935 120.200 0.226 0.000 2.267 200 E HA -0.226 4.107 4.350 -0.029 0.000 0.197 200 E C 0.398 177.233 176.600 0.391 0.000 0.998 200 E CA 1.039 57.589 56.400 0.250 0.000 0.830 200 E CB -0.430 29.374 29.700 0.173 0.000 0.751 200 E HN 0.306 nan 8.360 nan 0.000 0.491 201 N N 0.703 119.580 118.700 0.296 0.000 2.336 201 N HA 0.012 4.735 4.740 -0.029 0.000 0.189 201 N C -0.380 175.030 175.510 -0.166 0.000 1.113 201 N CA 0.397 53.613 53.050 0.276 0.000 0.858 201 N CB 0.614 39.200 38.487 0.166 0.000 0.970 201 N HN 0.080 nan 8.380 nan 0.000 0.471 202 T N 2.057 116.577 114.554 -0.056 0.000 2.799 202 T HA 0.134 4.466 4.350 -0.029 0.000 0.296 202 T C 1.929 176.451 174.700 -0.297 0.000 0.947 202 T CA -0.295 61.699 62.100 -0.177 0.000 1.141 202 T CB 0.674 69.516 68.868 -0.044 0.000 0.891 202 T HN 0.226 nan 8.240 nan 0.000 0.533 203 I N 0.650 120.939 120.570 -0.468 0.000 2.928 203 I HA 0.413 4.566 4.170 -0.029 0.000 0.266 203 I C 0.923 177.036 176.117 -0.008 0.000 1.234 203 I CA 0.099 61.212 61.300 -0.313 0.000 1.483 203 I CB -0.087 37.764 38.000 -0.248 0.000 1.097 203 I HN 0.682 nan 8.210 nan 0.000 0.455 204 G N 0.143 108.916 108.800 -0.046 0.000 2.321 204 G HA2 0.397 4.340 3.960 -0.029 0.000 0.298 204 G HA3 0.397 4.340 3.960 -0.029 0.000 0.298 204 G C -1.742 173.110 174.900 -0.081 0.000 1.385 204 G CA -0.475 44.617 45.100 -0.013 0.000 0.856 204 G HN -0.071 nan 8.290 nan 0.000 0.584 205 V N -0.142 119.723 119.914 -0.082 0.000 2.555 205 V HA 0.648 4.750 4.120 -0.029 0.000 0.302 205 V C -0.153 175.843 176.094 -0.164 0.000 1.038 205 V CA -0.692 61.531 62.300 -0.128 0.000 0.887 205 V CB 1.754 33.516 31.823 -0.102 0.000 0.991 205 V HN 0.741 nan 8.190 nan 0.000 0.434 206 V N 7.041 126.800 119.914 -0.259 0.000 2.284 206 V HA 0.349 4.452 4.120 -0.029 0.000 0.274 206 V C -2.489 173.467 176.094 -0.231 0.000 1.023 206 V CA -1.693 60.411 62.300 -0.327 0.000 0.808 206 V CB 1.424 32.784 31.823 -0.771 0.000 1.035 206 V HN 0.743 nan 8.190 nan 0.000 0.445 207 P HA 0.308 nan 4.420 nan 0.000 0.279 207 P C -0.202 177.077 177.300 -0.035 0.000 1.239 207 P CA -0.100 62.965 63.100 -0.058 0.000 0.789 207 P CB 0.696 32.374 31.700 -0.036 0.000 0.933 208 T N 3.728 118.289 114.554 0.012 0.000 2.832 208 T HA 0.233 4.566 4.350 -0.029 0.000 0.313 208 T C -0.220 174.525 174.700 0.076 0.000 1.035 208 T CA -0.029 62.099 62.100 0.048 0.000 0.950 208 T CB -0.613 68.294 68.868 0.064 0.000 0.984 208 T HN 0.161 nan 8.240 nan 0.000 0.486 209 F N 3.795 123.652 119.950 -0.155 0.000 2.678 209 F HA 0.476 4.986 4.527 -0.029 0.000 0.358 209 F C 1.088 176.862 175.800 -0.044 0.000 1.256 209 F CA -0.764 57.078 58.000 -0.263 0.000 1.278 209 F CB -0.674 37.981 39.000 -0.575 0.000 1.681 209 F HN 0.781 nan 8.300 nan 0.000 0.661 210 G N 2.799 111.589 108.800 -0.017 0.000 2.459 210 G HA2 -0.007 3.936 3.960 -0.029 0.000 0.273 210 G HA3 -0.007 3.936 3.960 -0.029 0.000 0.273 210 G C -1.128 173.762 174.900 -0.016 0.000 1.070 210 G CA -0.775 44.295 45.100 -0.049 0.000 1.287 210 G HN 0.319 nan 8.290 nan 0.000 0.642 211 V N 2.331 122.241 119.914 -0.007 0.000 2.529 211 V HA 0.236 4.339 4.120 -0.029 0.000 0.292 211 V C 2.263 178.365 176.094 0.013 0.000 1.028 211 V CA 1.002 63.322 62.300 0.034 0.000 1.074 211 V CB 0.723 32.621 31.823 0.126 0.000 0.958 211 V HN 1.067 nan 8.190 nan 0.000 0.481 212 T N 2.343 116.785 114.554 -0.186 0.000 2.684 212 T HA -0.270 4.063 4.350 -0.029 0.000 0.267 212 T C 1.465 176.157 174.700 -0.014 0.000 1.036 212 T CA 1.929 63.888 62.100 -0.236 0.000 1.148 212 T CB -0.559 67.883 68.868 -0.710 0.000 0.863 212 T HN 0.583 nan 8.240 nan 0.000 0.436 213 Y N 2.799 123.217 120.300 0.196 0.000 2.224 213 Y HA -0.022 4.511 4.550 -0.028 0.000 0.289 213 Y C 3.143 179.238 175.900 0.325 0.000 1.146 213 Y CA 1.349 59.622 58.100 0.288 0.000 1.182 213 Y CB -1.047 37.557 38.460 0.239 0.000 0.983 213 Y HN 0.575 nan 8.280 nan 0.000 0.524 214 T N -6.087 108.667 114.554 0.334 0.000 2.978 214 T HA 0.463 4.796 4.350 -0.029 0.000 0.248 214 T C 1.807 176.581 174.700 0.123 0.000 1.018 214 T CA 0.455 62.680 62.100 0.208 0.000 1.026 214 T CB 0.272 69.246 68.868 0.177 0.000 1.032 214 T HN 0.416 nan 8.240 nan 0.000 0.485 215 G N 1.897 110.761 108.800 0.108 0.000 2.176 215 G HA2 -0.216 3.727 3.960 -0.029 0.000 0.253 215 G HA3 -0.216 3.727 3.960 -0.029 0.000 0.253 215 G C -0.132 174.679 174.900 -0.148 0.000 0.979 215 G CA -0.110 45.001 45.100 0.019 0.000 0.641 215 G HN 0.617 nan 8.290 nan 0.000 0.530 216 N N -0.092 118.536 118.700 -0.121 0.000 2.508 216 N HA 0.539 5.261 4.740 -0.029 0.000 0.285 216 N C -0.386 174.941 175.510 -0.305 0.000 1.144 216 N CA -0.320 52.580 53.050 -0.251 0.000 0.978 216 N CB 0.533 38.942 38.487 -0.131 0.000 1.180 216 N HN 0.080 nan 8.380 nan 0.000 0.484 217 Y N 0.528 120.539 120.300 -0.481 0.000 2.309 217 Y HA 0.123 4.655 4.550 -0.029 0.000 0.327 217 Y C 0.998 176.481 175.900 -0.695 0.000 1.172 217 Y CA -0.124 57.538 58.100 -0.730 0.000 1.280 217 Y CB 0.486 38.234 38.460 -1.187 0.000 1.234 217 Y HN 0.275 nan 8.280 nan 0.000 0.512 218 E N 3.335 123.405 120.200 -0.216 0.000 2.081 218 E HA 0.204 4.536 4.350 -0.029 0.000 0.281 218 E C -1.284 175.249 176.600 -0.112 0.000 0.986 218 E CA -0.537 55.784 56.400 -0.132 0.000 0.796 218 E CB 0.508 30.228 29.700 0.034 0.000 1.085 218 E HN 0.355 nan 8.360 nan 0.000 0.398 219 F N 4.430 124.434 119.950 0.091 0.000 2.502 219 F HA 0.136 4.645 4.527 -0.029 0.000 0.371 219 F C -1.355 174.473 175.800 0.048 0.000 1.083 219 F CA -1.956 56.101 58.000 0.095 0.000 1.174 219 F CB 0.522 39.555 39.000 0.056 0.000 1.096 219 F HN 0.431 nan 8.300 nan 0.000 0.545 220 P HA -0.198 nan 4.420 nan 0.000 0.218 220 P C 1.635 178.991 177.300 0.092 0.000 1.149 220 P CA 1.024 64.161 63.100 0.062 0.000 0.817 220 P CB 0.153 31.822 31.700 -0.052 0.000 0.785 221 Q N -0.085 119.767 119.800 0.086 0.000 2.030 221 Q HA -0.154 4.169 4.340 -0.029 0.000 0.204 221 Q C -0.657 175.400 176.000 0.095 0.000 0.986 221 Q CA 2.709 58.543 55.803 0.051 0.000 0.843 221 Q CB -1.601 27.137 28.738 0.001 0.000 0.904 221 Q HN 0.214 nan 8.270 nan 0.000 0.420 222 P HA -0.125 nan 4.420 nan 0.000 0.220 222 P C 0.737 178.096 177.300 0.098 0.000 1.148 222 P CA 1.072 64.227 63.100 0.091 0.000 0.803 222 P CB 0.021 31.779 31.700 0.097 0.000 0.782 223 L N -1.825 119.463 121.223 0.108 0.000 2.109 223 L HA -0.159 4.164 4.340 -0.029 0.000 0.207 223 L C 2.703 179.612 176.870 0.065 0.000 1.086 223 L CA 1.203 56.087 54.840 0.073 0.000 0.760 223 L CB -1.095 41.001 42.059 0.062 0.000 0.910 223 L HN 0.146 nan 8.230 nan 0.000 0.437 224 H N 0.778 119.852 119.070 0.006 0.000 2.321 224 H HA -0.194 4.345 4.556 -0.029 0.000 0.300 224 H C 1.609 176.946 175.328 0.016 0.000 1.087 224 H CA 1.963 58.011 56.048 0.000 0.000 1.319 224 H CB 0.143 29.894 29.762 -0.019 0.000 1.379 224 H HN 0.329 nan 8.280 nan 0.000 0.501 225 D N 0.436 120.944 120.400 0.180 0.000 2.149 225 D HA -0.118 4.505 4.640 -0.029 0.000 0.198 225 D C 2.189 178.527 176.300 0.063 0.000 0.990 225 D CA 1.167 55.239 54.000 0.121 0.000 0.839 225 D CB -0.359 40.496 40.800 0.092 0.000 0.948 225 D HN 0.476 nan 8.370 nan 0.000 0.460 226 A N 0.736 123.583 122.820 0.046 0.000 1.930 226 A HA -0.080 4.223 4.320 -0.029 0.000 0.217 226 A C 2.388 179.997 177.584 0.041 0.000 1.175 226 A CA 0.691 52.749 52.037 0.036 0.000 0.627 226 A CB -0.665 18.341 19.000 0.009 0.000 0.815 226 A HN 0.193 nan 8.150 nan 0.000 0.443 227 L N -0.584 120.631 121.223 -0.013 0.000 2.201 227 L HA -0.149 4.174 4.340 -0.029 0.000 0.212 227 L C 1.836 178.731 176.870 0.043 0.000 1.105 227 L CA 1.016 55.861 54.840 0.009 0.000 0.775 227 L CB -0.551 41.447 42.059 -0.101 0.000 0.913 227 L HN 0.287 nan 8.230 nan 0.000 0.440 228 D N 0.211 120.603 120.400 -0.014 0.000 2.097 228 D HA -0.177 4.445 4.640 -0.029 0.000 0.197 228 D C 2.127 178.461 176.300 0.056 0.000 0.984 228 D CA 1.093 55.100 54.000 0.010 0.000 0.826 228 D CB 0.044 40.862 40.800 0.029 0.000 0.973 228 D HN 0.145 nan 8.370 nan 0.000 0.460 229 K N -0.449 119.997 120.400 0.077 0.000 2.097 229 K HA -0.144 4.158 4.320 -0.029 0.000 0.206 229 K C 2.082 178.755 176.600 0.122 0.000 1.049 229 K CA 0.609 56.947 56.287 0.084 0.000 0.933 229 K CB -0.223 32.328 32.500 0.086 0.000 0.717 229 K HN 0.001 nan 8.250 nan 0.000 0.442 230 F N 2.164 122.109 119.950 -0.009 0.000 2.134 230 F HA -0.207 4.302 4.527 -0.029 0.000 0.299 230 F C 2.452 178.251 175.800 -0.002 0.000 1.097 230 F CA 1.757 59.754 58.000 -0.005 0.000 1.264 230 F CB -0.321 38.674 39.000 -0.009 0.000 1.001 230 F HN 0.156 nan 8.300 nan 0.000 0.479 231 Q N -0.259 119.557 119.800 0.027 0.000 2.119 231 Q HA -0.137 4.186 4.340 -0.029 0.000 0.201 231 Q C 2.298 178.245 176.000 -0.088 0.000 0.972 231 Q CA 1.316 57.077 55.803 -0.070 0.000 0.847 231 Q CB -0.291 28.448 28.738 0.002 0.000 0.903 231 Q HN 0.462 nan 8.270 nan 0.000 0.433 232 A N 0.969 123.766 122.820 -0.039 0.000 1.933 232 A HA -0.201 4.102 4.320 -0.029 0.000 0.218 232 A C 1.517 179.065 177.584 -0.061 0.000 1.175 232 A CA 1.830 53.846 52.037 -0.034 0.000 0.628 232 A CB -0.384 18.613 19.000 -0.004 0.000 0.814 232 A HN 0.435 nan 8.150 nan 0.000 0.444 233 D N -1.120 119.230 120.400 -0.083 0.000 2.183 233 D HA -0.053 4.569 4.640 -0.029 0.000 0.205 233 D C 2.038 178.239 176.300 -0.166 0.000 0.962 233 D CA 1.988 55.931 54.000 -0.096 0.000 0.849 233 D CB -0.338 40.429 40.800 -0.056 0.000 0.978 233 D HN 0.624 nan 8.370 nan 0.000 0.488 234 T N -4.165 110.204 114.554 -0.308 0.000 2.971 234 T HA 0.381 4.714 4.350 -0.029 0.000 0.252 234 T C 1.698 176.251 174.700 -0.244 0.000 1.022 234 T CA 0.810 62.706 62.100 -0.339 0.000 0.980 234 T CB 0.914 69.391 68.868 -0.651 0.000 1.044 234 T HN 0.178 nan 8.240 nan 0.000 0.501 235 G N 1.792 110.466 108.800 -0.209 0.000 2.199 235 G HA2 -0.199 3.743 3.960 -0.029 0.000 0.254 235 G HA3 -0.199 3.743 3.960 -0.029 0.000 0.254 235 G C 0.052 174.889 174.900 -0.106 0.000 0.982 235 G CA 0.106 45.133 45.100 -0.121 0.000 0.632 235 G HN 0.676 nan 8.290 nan 0.000 0.529 236 I N 1.778 122.239 120.570 -0.181 0.000 2.379 236 I HA 0.267 4.419 4.170 -0.029 0.000 0.290 236 I C -0.213 175.928 176.117 0.039 0.000 1.063 236 I CA -0.376 60.887 61.300 -0.061 0.000 1.351 236 I CB 1.003 38.967 38.000 -0.060 0.000 1.410 236 I HN 0.017 nan 8.210 nan 0.000 0.505 237 D N 8.625 129.073 120.400 0.081 0.000 2.412 237 D HA 0.414 5.037 4.640 -0.029 0.000 0.224 237 D C -0.515 175.870 176.300 0.141 0.000 1.093 237 D CA -0.228 53.830 54.000 0.097 0.000 0.850 237 D CB 0.662 41.501 40.800 0.064 0.000 1.046 237 D HN 0.294 nan 8.370 nan 0.000 0.507 238 I N 3.243 123.901 120.570 0.146 0.000 2.377 238 I HA 0.247 4.400 4.170 -0.029 0.000 0.293 238 I C 0.367 176.528 176.117 0.074 0.000 0.987 238 I CA -0.935 60.443 61.300 0.130 0.000 1.185 238 I CB 1.592 39.667 38.000 0.124 0.000 1.341 238 I HN 0.184 nan 8.210 nan 0.000 0.455 239 D N 6.385 126.841 120.400 0.094 0.000 2.387 239 D HA 0.567 5.190 4.640 -0.029 0.000 0.251 239 D C -0.318 176.014 176.300 0.053 0.000 1.141 239 D CA -0.211 53.840 54.000 0.086 0.000 0.987 239 D CB 1.530 42.413 40.800 0.138 0.000 1.116 239 D HN 0.308 nan 8.370 nan 0.000 0.491 240 M N -0.060 119.572 119.600 0.052 0.000 2.530 240 M HA 0.274 4.737 4.480 -0.029 0.000 0.307 240 M C -0.900 175.417 176.300 0.028 0.000 1.161 240 M CA -0.744 54.563 55.300 0.012 0.000 0.903 240 M CB 2.642 35.232 32.600 -0.018 0.000 1.711 240 M HN 0.329 nan 8.290 nan 0.000 0.451 241 H N 2.240 121.256 119.070 -0.090 0.000 2.658 241 H HA 0.526 5.065 4.556 -0.029 0.000 0.337 241 H C -1.628 173.617 175.328 -0.138 0.000 1.009 241 H CA -0.635 55.356 56.048 -0.094 0.000 1.231 241 H CB 1.013 30.736 29.762 -0.066 0.000 1.508 241 H HN 0.513 nan 8.280 nan 0.000 0.517 242 I N 4.365 124.545 120.570 -0.650 0.000 2.325 242 I HA 0.088 4.241 4.170 -0.029 0.000 0.291 242 I C 0.208 176.088 176.117 -0.395 0.000 1.019 242 I CA -0.442 60.608 61.300 -0.416 0.000 1.302 242 I CB 0.891 38.665 38.000 -0.376 0.000 1.401 242 I HN 0.741 nan 8.210 nan 0.000 0.485 243 D N 6.659 127.029 120.400 -0.049 0.000 2.468 243 D HA 0.330 4.953 4.640 -0.029 0.000 0.218 243 D C 0.302 176.625 176.300 0.037 0.000 1.155 243 D CA -0.217 53.873 54.000 0.150 0.000 0.924 243 D CB 0.868 41.893 40.800 0.374 0.000 1.029 243 D HN 0.599 nan 8.370 nan 0.000 0.515 244 A N 3.409 126.193 122.820 -0.060 0.000 3.003 244 A HA 0.522 4.825 4.320 -0.029 0.000 0.301 244 A C 1.744 179.339 177.584 0.019 0.000 1.280 244 A CA 0.243 52.225 52.037 -0.091 0.000 0.973 244 A CB -0.112 18.674 19.000 -0.356 0.000 1.110 244 A HN 0.555 nan 8.150 nan 0.000 0.590 245 A N 0.002 122.876 122.820 0.091 0.000 1.940 245 A HA -0.185 4.118 4.320 -0.029 0.000 0.221 245 A C 2.342 180.090 177.584 0.274 0.000 1.190 245 A CA 2.771 54.905 52.037 0.162 0.000 0.647 245 A CB -0.406 18.647 19.000 0.088 0.000 0.821 245 A HN 0.517 nan 8.150 nan 0.000 0.457 246 S N -1.914 113.935 115.700 0.247 0.000 2.527 246 S HA 0.222 4.675 4.470 -0.029 0.000 0.225 246 S C 2.111 176.864 174.600 0.255 0.000 1.046 246 S CA 0.445 58.906 58.200 0.436 0.000 0.929 246 S CB -0.635 62.840 63.200 0.460 0.000 0.851 246 S HN 0.741 nan 8.310 nan 0.000 0.565 247 G N 1.438 110.251 108.800 0.021 0.000 2.485 247 G HA2 -0.120 3.823 3.960 -0.029 0.000 0.221 247 G HA3 -0.120 3.823 3.960 -0.029 0.000 0.221 247 G C 1.377 176.160 174.900 -0.195 0.000 1.115 247 G CA 1.085 46.057 45.100 -0.214 0.000 0.751 247 G HN 0.551 nan 8.290 nan 0.000 0.567 248 G N 0.107 108.821 108.800 -0.143 0.000 2.475 248 G HA2 -0.124 3.818 3.960 -0.029 0.000 0.220 248 G HA3 -0.124 3.818 3.960 -0.029 0.000 0.220 248 G C 0.953 175.898 174.900 0.075 0.000 1.125 248 G CA 0.464 45.485 45.100 -0.132 0.000 0.755 248 G HN 0.385 nan 8.290 nan 0.000 0.565 249 F N -0.334 119.902 119.950 0.476 0.000 2.772 249 F HA 0.515 5.026 4.527 -0.026 0.000 0.302 249 F C 1.333 177.510 175.800 0.628 0.000 1.136 249 F CA -0.404 57.945 58.000 0.582 0.000 1.322 249 F CB 0.441 39.839 39.000 0.662 0.000 0.967 249 F HN -0.013 nan 8.300 nan 0.000 0.513 250 L N -1.354 120.162 121.223 0.489 0.000 2.862 250 L HA 0.307 4.629 4.340 -0.029 0.000 0.169 250 L C 2.453 179.526 176.870 0.338 0.000 1.164 250 L CA 0.752 55.853 54.840 0.436 0.000 0.858 250 L CB -0.934 41.242 42.059 0.194 0.000 1.329 250 L HN -0.005 nan 8.230 nan 0.000 0.514 251 A N 1.106 124.021 122.820 0.159 0.000 1.927 251 A HA -0.157 4.146 4.320 -0.029 0.000 0.220 251 A C -0.425 177.260 177.584 0.168 0.000 1.185 251 A CA 2.196 54.310 52.037 0.129 0.000 0.639 251 A CB -1.962 17.025 19.000 -0.020 0.000 0.820 251 A HN 0.277 nan 8.150 nan 0.000 0.451 252 P HA -0.106 nan 4.420 nan 0.000 0.221 252 P C 0.667 177.822 177.300 -0.242 0.000 1.145 252 P CA 1.046 64.088 63.100 -0.098 0.000 0.795 252 P CB -0.090 31.416 31.700 -0.324 0.000 0.775 253 F N -1.736 118.343 119.950 0.214 0.000 2.437 253 F HA 0.043 4.553 4.527 -0.028 0.000 0.288 253 F C 1.991 177.876 175.800 0.142 0.000 1.085 253 F CA 0.554 58.661 58.000 0.180 0.000 1.430 253 F CB -1.015 38.124 39.000 0.233 0.000 1.120 253 F HN -0.250 nan 8.300 nan 0.000 0.556 254 V N -3.103 116.991 119.914 0.301 0.000 3.605 254 V HA 0.679 4.782 4.120 -0.029 0.000 0.284 254 V C 0.537 176.671 176.094 0.067 0.000 1.386 254 V CA 0.462 62.847 62.300 0.142 0.000 1.053 254 V CB -0.098 31.747 31.823 0.037 0.000 0.857 254 V HN 0.118 nan 8.190 nan 0.000 0.436 255 A N 1.249 124.136 122.820 0.111 0.000 3.474 255 A HA 0.609 4.912 4.320 -0.029 0.000 0.251 255 A C -1.387 176.282 177.584 0.141 0.000 1.062 255 A CA -0.250 51.851 52.037 0.106 0.000 0.945 255 A CB 0.239 19.313 19.000 0.124 0.000 1.296 255 A HN 0.285 nan 8.150 nan 0.000 0.592 256 P HA -0.144 nan 4.420 nan 0.000 0.220 256 P C 0.303 177.658 177.300 0.092 0.000 1.148 256 P CA 1.170 64.345 63.100 0.125 0.000 0.803 256 P CB 0.280 32.041 31.700 0.102 0.000 0.782 257 D N 0.071 120.513 120.400 0.069 0.000 2.310 257 D HA 0.004 4.627 4.640 -0.029 0.000 0.212 257 D C 1.018 177.344 176.300 0.045 0.000 0.965 257 D CA 0.468 54.488 54.000 0.033 0.000 0.879 257 D CB -0.456 40.355 40.800 0.019 0.000 0.921 257 D HN 0.308 nan 8.370 nan 0.000 0.510 258 I N 1.411 122.055 120.570 0.124 0.000 2.452 258 I HA -0.019 4.134 4.170 -0.029 0.000 0.287 258 I C 0.044 176.258 176.117 0.160 0.000 1.079 258 I CA -0.293 61.119 61.300 0.187 0.000 1.387 258 I CB 1.154 39.356 38.000 0.337 0.000 1.404 258 I HN -0.341 nan 8.210 nan 0.000 0.522 259 V N 8.052 127.984 119.914 0.031 0.000 2.322 259 V HA 0.087 4.190 4.120 -0.029 0.000 0.258 259 V C 0.506 176.514 176.094 -0.143 0.000 1.074 259 V CA -0.107 62.111 62.300 -0.136 0.000 0.909 259 V CB -0.056 31.664 31.823 -0.170 0.000 1.090 259 V HN 0.930 nan 8.190 nan 0.000 0.486 260 W N 3.409 124.452 121.300 -0.429 0.000 2.413 260 W HA 0.261 4.904 4.660 -0.029 0.000 0.288 260 W C 0.022 176.135 176.519 -0.676 0.000 0.958 260 W CA 0.176 57.136 57.345 -0.641 0.000 1.333 260 W CB -0.139 28.562 29.460 -1.266 0.000 1.002 260 W HN 0.623 nan 8.180 nan 0.000 0.562 261 D N 0.849 120.335 120.400 -1.523 0.000 2.440 261 D HA 0.161 4.784 4.640 -0.029 0.000 0.282 261 D C 0.840 176.609 176.300 -0.884 0.000 1.189 261 D CA -0.435 52.616 54.000 -1.580 0.000 1.105 261 D CB -0.579 39.061 40.800 -1.933 0.000 1.173 261 D HN -0.233 nan 8.370 nan 0.000 0.577 262 F N -0.462 119.205 119.950 -0.471 0.000 2.722 262 F HA 0.137 4.647 4.527 -0.029 0.000 0.298 262 F C 2.241 177.905 175.800 -0.228 0.000 1.175 262 F CA 0.342 58.192 58.000 -0.251 0.000 1.462 262 F CB -0.512 38.415 39.000 -0.122 0.000 1.111 262 F HN 0.034 nan 8.300 nan 0.000 0.592 263 R N -0.147 120.229 120.500 -0.207 0.000 2.237 263 R HA 0.013 4.335 4.340 -0.029 0.000 0.219 263 R C 0.242 176.403 176.300 -0.231 0.000 1.080 263 R CA 0.460 56.424 56.100 -0.226 0.000 0.995 263 R CB -0.145 29.936 30.300 -0.366 0.000 0.875 263 R HN 0.222 nan 8.270 nan 0.000 0.462 264 L N 1.234 122.291 121.223 -0.276 0.000 2.257 264 L HA 0.229 4.551 4.340 -0.029 0.000 0.290 264 L C -1.714 175.097 176.870 -0.099 0.000 1.044 264 L CA -2.137 52.484 54.840 -0.365 0.000 0.810 264 L CB 1.519 43.304 42.059 -0.457 0.000 1.193 264 L HN -0.208 nan 8.230 nan 0.000 0.425 265 P HA -0.173 nan 4.420 nan 0.000 0.216 265 P C 1.189 178.630 177.300 0.234 0.000 1.154 265 P CA 1.490 64.688 63.100 0.163 0.000 0.865 265 P CB 0.151 31.957 31.700 0.177 0.000 0.789 266 R N -1.021 119.718 120.500 0.399 0.000 2.280 266 R HA 0.037 4.360 4.340 -0.029 0.000 0.207 266 R C 0.131 176.518 176.300 0.145 0.000 1.043 266 R CA 0.202 56.411 56.100 0.182 0.000 1.006 266 R CB -0.439 29.841 30.300 -0.034 0.000 0.885 266 R HN 0.093 nan 8.270 nan 0.000 0.467 267 V N 2.618 122.611 119.914 0.131 0.000 2.397 267 V HA 0.010 4.112 4.120 -0.029 0.000 0.262 267 V C 0.877 177.095 176.094 0.205 0.000 1.047 267 V CA 0.444 62.764 62.300 0.033 0.000 1.003 267 V CB 1.122 32.823 31.823 -0.204 0.000 1.037 267 V HN 0.121 nan 8.190 nan 0.000 0.480 268 K N 2.565 123.097 120.400 0.220 0.000 2.352 268 K HA 0.196 4.499 4.320 -0.029 0.000 0.194 268 K C 0.633 177.496 176.600 0.439 0.000 1.038 268 K CA 0.384 56.872 56.287 0.336 0.000 1.023 268 K CB 0.663 33.339 32.500 0.292 0.000 0.840 268 K HN 0.780 nan 8.250 nan 0.000 0.519 269 S N -0.346 115.510 115.700 0.260 0.000 2.565 269 S HA 0.679 5.132 4.470 -0.029 0.000 0.269 269 S C -0.706 173.694 174.600 -0.334 0.000 1.153 269 S CA -0.999 57.239 58.200 0.063 0.000 0.835 269 S CB 1.754 64.853 63.200 -0.168 0.000 1.122 269 S HN 0.011 nan 8.310 nan 0.000 0.462 270 I N 1.582 121.933 120.570 -0.366 0.000 2.752 270 I HA 0.585 4.738 4.170 -0.029 0.000 0.295 270 I C -0.689 175.254 176.117 -0.290 0.000 1.219 270 I CA -0.593 60.320 61.300 -0.644 0.000 1.030 270 I CB 2.691 40.117 38.000 -0.958 0.000 1.259 270 I HN 0.940 nan 8.210 nan 0.000 0.423 271 S N 3.709 119.267 115.700 -0.236 0.000 2.568 271 S HA 0.995 5.448 4.470 -0.029 0.000 0.293 271 S C -0.762 173.902 174.600 0.107 0.000 1.089 271 S CA -0.687 57.574 58.200 0.101 0.000 0.945 271 S CB 2.656 65.988 63.200 0.221 0.000 1.077 271 S HN 0.962 nan 8.310 nan 0.000 0.485 272 A N 1.002 124.016 122.820 0.323 0.000 2.612 272 A HA 0.790 5.092 4.320 -0.029 0.000 0.293 272 A C -0.786 177.063 177.584 0.442 0.000 1.075 272 A CA -0.844 51.406 52.037 0.354 0.000 0.680 272 A CB 1.214 20.443 19.000 0.382 0.000 1.279 272 A HN 0.819 nan 8.150 nan 0.000 0.411 273 S N 0.471 116.422 115.700 0.417 0.000 2.422 273 S HA 0.446 4.899 4.470 -0.029 0.000 0.298 273 S C 1.386 176.246 174.600 0.434 0.000 1.118 273 S CA 0.106 58.454 58.200 0.246 0.000 1.083 273 S CB 1.286 64.600 63.200 0.191 0.000 0.971 273 S HN 1.269 nan 8.310 nan 0.000 0.478 274 G N 2.060 111.040 108.800 0.300 0.000 2.422 274 G HA2 -0.197 3.745 3.960 -0.029 0.000 0.218 274 G HA3 -0.197 3.745 3.960 -0.029 0.000 0.218 274 G C 1.020 176.010 174.900 0.149 0.000 1.146 274 G CA 0.489 45.755 45.100 0.277 0.000 0.769 274 G HN 0.941 nan 8.290 nan 0.000 0.547 275 H N -0.576 118.563 119.070 0.115 0.000 2.556 275 H HA 0.334 4.872 4.556 -0.029 0.000 0.268 275 H C 1.572 176.929 175.328 0.049 0.000 0.996 275 H CA 0.202 56.279 56.048 0.049 0.000 1.157 275 H CB 0.222 29.983 29.762 -0.003 0.000 1.355 275 H HN 0.258 nan 8.280 nan 0.000 0.597 276 K N 0.649 121.269 120.400 0.365 0.000 3.590 276 K HA 0.126 4.428 4.320 -0.029 0.000 0.170 276 K C 0.680 177.303 176.600 0.039 0.000 1.138 276 K CA -0.223 56.172 56.287 0.181 0.000 1.560 276 K CB 0.011 32.700 32.500 0.315 0.000 2.149 276 K HN 0.054 nan 8.250 nan 0.000 0.487 277 F N 1.172 121.356 119.950 0.390 0.000 2.804 277 F HA 0.098 4.608 4.527 -0.028 0.000 0.303 277 F C 1.758 177.808 175.800 0.418 0.000 1.154 277 F CA 0.208 58.439 58.000 0.386 0.000 1.401 277 F CB -0.101 39.150 39.000 0.419 0.000 1.106 277 F HN 0.416 nan 8.300 nan 0.000 0.568 278 G N -0.627 108.396 108.800 0.372 0.000 2.813 278 G HA2 0.045 3.988 3.960 -0.029 0.000 0.209 278 G HA3 0.045 3.988 3.960 -0.029 0.000 0.209 278 G C 1.178 176.166 174.900 0.147 0.000 1.150 278 G CA 0.166 45.186 45.100 -0.134 0.000 0.785 278 G HN 0.449 nan 8.290 nan 0.000 0.535 279 L N -2.230 119.092 121.223 0.166 0.000 4.937 279 L HA -0.205 4.118 4.340 -0.029 0.000 0.422 279 L C 1.294 178.206 176.870 0.071 0.000 1.059 279 L CA 0.015 54.913 54.840 0.097 0.000 1.111 279 L CB -2.198 39.861 42.059 0.001 0.000 2.033 279 L HN 0.392 nan 8.230 nan 0.000 0.708 280 A N 0.496 123.358 122.820 0.069 0.000 2.304 280 A HA 0.728 5.030 4.320 -0.029 0.000 0.271 280 A C -1.882 175.735 177.584 0.056 0.000 1.091 280 A CA -0.935 51.130 52.037 0.046 0.000 0.812 280 A CB 0.253 19.274 19.000 0.035 0.000 1.056 280 A HN 0.073 nan 8.150 nan 0.000 0.489 281 P HA 0.206 nan 4.420 nan 0.000 0.274 281 P C -0.386 176.933 177.300 0.032 0.000 1.237 281 P CA -0.277 62.809 63.100 -0.024 0.000 0.793 281 P CB 0.451 32.090 31.700 -0.101 0.000 0.977 282 L N 1.177 122.395 121.223 -0.008 0.000 2.653 282 L HA 0.054 4.377 4.340 -0.029 0.000 0.288 282 L C 1.577 178.490 176.870 0.071 0.000 1.243 282 L CA 1.586 56.414 54.840 -0.020 0.000 0.906 282 L CB -1.071 40.907 42.059 -0.134 0.000 1.154 282 L HN 0.912 nan 8.230 nan 0.000 0.498 283 G N 2.138 111.113 108.800 0.291 0.000 2.155 283 G HA2 -0.166 3.776 3.960 -0.029 0.000 0.135 283 G HA3 -0.166 3.776 3.960 -0.029 0.000 0.135 283 G C -0.489 174.351 174.900 -0.099 0.000 1.023 283 G CA -0.313 44.823 45.100 0.061 0.000 0.688 283 G HN 0.774 nan 8.290 nan 0.000 0.499 284 C N 0.518 119.719 119.300 -0.165 0.000 2.642 284 C HA 0.917 5.360 4.460 -0.029 0.000 0.344 284 C C 0.560 175.179 174.990 -0.619 0.000 1.110 284 C CA 0.704 59.470 59.018 -0.421 0.000 1.298 284 C CB 0.703 28.285 27.740 -0.264 0.000 1.827 284 C HN 1.500 nan 8.230 nan 0.000 0.467 285 G N 3.320 111.719 108.800 -0.668 0.000 2.694 285 G HA2 0.825 4.767 3.960 -0.029 0.000 0.290 285 G HA3 0.825 4.767 3.960 -0.029 0.000 0.290 285 G C -2.155 172.391 174.900 -0.590 0.000 1.386 285 G CA -0.578 44.247 45.100 -0.459 0.000 0.872 285 G HN 0.749 nan 8.290 nan 0.000 0.475 286 W N -0.816 120.564 121.300 0.134 0.000 3.138 286 W HA 0.597 5.239 4.660 -0.030 0.000 0.331 286 W C -0.947 175.690 176.519 0.197 0.000 1.166 286 W CA -0.883 56.575 57.345 0.189 0.000 1.212 286 W CB 2.568 32.201 29.460 0.287 0.000 1.399 286 W HN 0.423 nan 8.180 nan 0.000 0.514 287 V N 5.588 125.741 119.914 0.398 0.000 2.668 287 V HA 0.622 4.725 4.120 -0.029 0.000 0.304 287 V C -1.357 174.800 176.094 0.105 0.000 1.071 287 V CA -0.769 61.619 62.300 0.145 0.000 0.894 287 V CB 1.083 32.824 31.823 -0.138 0.000 1.008 287 V HN 0.429 nan 8.190 nan 0.000 0.425 288 I N 6.097 126.759 120.570 0.154 0.000 2.569 288 I HA 0.533 4.685 4.170 -0.029 0.000 0.296 288 I C -0.501 175.702 176.117 0.143 0.000 1.028 288 I CA -0.588 60.877 61.300 0.275 0.000 1.082 288 I CB 2.057 40.376 38.000 0.531 0.000 1.264 288 I HN 0.590 nan 8.210 nan 0.000 0.429 289 W N 4.616 126.080 121.300 0.273 0.000 2.570 289 W HA 0.338 4.980 4.660 -0.029 0.000 0.337 289 W C 1.352 177.765 176.519 -0.177 0.000 1.067 289 W CA -0.600 56.852 57.345 0.178 0.000 1.229 289 W CB 1.843 31.390 29.460 0.145 0.000 1.355 289 W HN 0.624 nan 8.180 nan 0.000 0.555 290 R N 0.325 120.753 120.500 -0.120 0.000 2.148 290 R HA -0.112 4.211 4.340 -0.029 0.000 0.227 290 R C -0.461 175.700 176.300 -0.232 0.000 1.103 290 R CA 1.601 57.347 56.100 -0.589 0.000 0.983 290 R CB -0.163 29.948 30.300 -0.316 0.000 0.874 290 R HN 0.482 nan 8.270 nan 0.000 0.451 291 D N -2.279 118.111 120.400 -0.017 0.000 2.809 291 D HA 0.011 4.634 4.640 -0.029 0.000 0.336 291 D C -0.236 176.081 176.300 0.028 0.000 1.367 291 D CA -0.768 53.230 54.000 -0.003 0.000 0.815 291 D CB 0.315 41.102 40.800 -0.023 0.000 1.381 291 D HN -0.069 nan 8.370 nan 0.000 0.471 292 E N -0.021 120.177 120.200 -0.003 0.000 2.070 292 E HA -0.223 4.109 4.350 -0.029 0.000 0.197 292 E C 1.252 177.829 176.600 -0.039 0.000 1.004 292 E CA 1.728 58.109 56.400 -0.031 0.000 0.805 292 E CB -0.095 29.588 29.700 -0.029 0.000 0.744 292 E HN 0.536 nan 8.360 nan 0.000 0.451 293 E N 0.303 120.498 120.200 -0.007 0.000 2.209 293 E HA -0.168 4.165 4.350 -0.029 0.000 0.196 293 E C 1.866 178.484 176.600 0.030 0.000 0.993 293 E CA 0.816 57.220 56.400 0.006 0.000 0.819 293 E CB -0.077 29.636 29.700 0.022 0.000 0.745 293 E HN 0.250 nan 8.360 nan 0.000 0.477 294 A N 0.592 123.451 122.820 0.065 0.000 2.119 294 A HA 0.003 4.306 4.320 -0.029 0.000 0.217 294 A C 0.907 178.522 177.584 0.051 0.000 1.153 294 A CA 0.280 52.410 52.037 0.155 0.000 0.692 294 A CB 0.089 19.274 19.000 0.309 0.000 0.799 294 A HN 0.160 nan 8.150 nan 0.000 0.458 295 L N 0.597 121.708 121.223 -0.187 0.000 2.316 295 L HA 0.543 4.866 4.340 -0.029 0.000 0.280 295 L C -2.952 173.714 176.870 -0.339 0.000 1.006 295 L CA -2.549 51.990 54.840 -0.501 0.000 0.836 295 L CB 1.364 42.872 42.059 -0.918 0.000 1.221 295 L HN -0.169 nan 8.230 nan 0.000 0.418 296 P HA 0.107 nan 4.420 nan 0.000 0.265 296 P C -0.038 177.084 177.300 -0.296 0.000 1.222 296 P CA -0.082 62.908 63.100 -0.184 0.000 0.767 296 P CB 0.501 32.164 31.700 -0.063 0.000 0.801 297 Q N 2.068 121.741 119.800 -0.212 0.000 2.368 297 Q HA -0.216 4.107 4.340 -0.029 0.000 0.210 297 Q C 0.561 176.411 176.000 -0.249 0.000 0.982 297 Q CA 1.474 57.139 55.803 -0.230 0.000 0.884 297 Q CB -0.380 28.267 28.738 -0.152 0.000 0.933 297 Q HN 0.362 nan 8.270 nan 0.000 0.460 298 E N 1.092 121.178 120.200 -0.190 0.000 2.338 298 E HA -0.023 4.310 4.350 -0.029 0.000 0.197 298 E C 1.353 177.788 176.600 -0.275 0.000 1.007 298 E CA 0.748 57.054 56.400 -0.156 0.000 0.849 298 E CB 0.015 29.742 29.700 0.045 0.000 0.774 298 E HN 0.422 nan 8.360 nan 0.000 0.506 299 L N -0.058 120.899 121.223 -0.443 0.000 2.607 299 L HA 0.163 4.486 4.340 -0.029 0.000 0.228 299 L C -0.078 176.489 176.870 -0.505 0.000 1.123 299 L CA -0.193 54.300 54.840 -0.578 0.000 0.890 299 L CB 0.507 41.910 42.059 -1.093 0.000 1.103 299 L HN -0.082 nan 8.230 nan 0.000 0.468 300 V N -0.001 119.651 119.914 -0.436 0.000 2.427 300 V HA 0.277 4.380 4.120 -0.029 0.000 0.286 300 V C -0.540 175.444 176.094 -0.184 0.000 1.034 300 V CA -0.362 61.813 62.300 -0.210 0.000 0.893 300 V CB 1.446 33.131 31.823 -0.231 0.000 0.982 300 V HN -0.069 nan 8.190 nan 0.000 0.452 301 F N 2.893 122.858 119.950 0.024 0.000 2.375 301 F HA 0.438 4.948 4.527 -0.029 0.000 0.361 301 F C 0.698 176.531 175.800 0.054 0.000 1.117 301 F CA -0.549 57.483 58.000 0.055 0.000 1.037 301 F CB 0.838 39.902 39.000 0.107 0.000 1.192 301 F HN 0.469 nan 8.300 nan 0.000 0.452 302 N N 2.145 120.916 118.700 0.118 0.000 2.530 302 N HA 0.560 5.282 4.740 -0.029 0.000 0.273 302 N C -1.027 174.556 175.510 0.121 0.000 1.173 302 N CA -0.506 52.599 53.050 0.092 0.000 0.967 302 N CB 1.447 39.956 38.487 0.036 0.000 1.109 302 N HN 0.358 nan 8.380 nan 0.000 0.453 303 V N -1.410 118.565 119.914 0.101 0.000 2.962 303 V HA 0.462 4.564 4.120 -0.029 0.000 0.313 303 V C -0.708 175.445 176.094 0.099 0.000 1.099 303 V CA -1.206 61.155 62.300 0.103 0.000 0.971 303 V CB 1.952 33.830 31.823 0.092 0.000 1.028 303 V HN 0.416 nan 8.190 nan 0.000 0.430 304 D N 2.019 122.480 120.400 0.101 0.000 2.424 304 D HA 0.402 5.025 4.640 -0.029 0.000 0.244 304 D C -0.989 175.420 176.300 0.182 0.000 1.134 304 D CA 0.970 55.034 54.000 0.107 0.000 0.881 304 D CB 0.687 41.531 40.800 0.074 0.000 1.191 304 D HN 0.795 nan 8.370 nan 0.000 0.445 305 Y N 2.319 122.615 120.300 -0.007 0.000 2.287 305 Y HA 0.186 4.718 4.550 -0.029 0.000 0.321 305 Y C -0.565 175.325 175.900 -0.017 0.000 1.173 305 Y CA -0.935 57.154 58.100 -0.019 0.000 1.124 305 Y CB 0.382 38.827 38.460 -0.026 0.000 1.201 305 Y HN 0.406 nan 8.280 nan 0.000 0.421 306 L N 6.657 127.620 121.223 -0.433 0.000 3.826 306 L HA -0.318 4.004 4.340 -0.029 0.000 0.566 306 L C 1.243 177.993 176.870 -0.201 0.000 1.217 306 L CA 1.328 55.928 54.840 -0.400 0.000 0.823 306 L CB -1.436 40.225 42.059 -0.662 0.000 1.381 306 L HN 1.207 nan 8.230 nan 0.000 0.825 307 G N -1.185 107.549 108.800 -0.109 0.000 2.328 307 G HA2 -0.255 3.688 3.960 -0.029 0.000 0.256 307 G HA3 -0.255 3.688 3.960 -0.029 0.000 0.256 307 G C 0.630 175.513 174.900 -0.029 0.000 1.014 307 G CA 0.248 45.312 45.100 -0.060 0.000 0.620 307 G HN 1.198 nan 8.290 nan 0.000 0.530 308 G N -1.426 107.362 108.800 -0.020 0.000 3.211 308 G HA2 0.672 4.615 3.960 -0.029 0.000 0.167 308 G HA3 0.672 4.615 3.960 -0.029 0.000 0.167 308 G C -0.621 174.318 174.900 0.065 0.000 1.212 308 G CA 0.039 45.152 45.100 0.022 0.000 0.928 308 G HN 0.537 nan 8.290 nan 0.000 0.607 309 Q N -0.832 119.020 119.800 0.086 0.000 2.389 309 Q HA 0.545 4.867 4.340 -0.029 0.000 0.277 309 Q C -1.558 174.507 176.000 0.107 0.000 1.082 309 Q CA -0.601 55.262 55.803 0.100 0.000 0.810 309 Q CB 3.222 31.996 28.738 0.060 0.000 1.374 309 Q HN 0.532 nan 8.270 nan 0.000 0.422 310 I N -0.056 120.568 120.570 0.089 0.000 2.509 310 I HA 0.656 4.809 4.170 -0.029 0.000 0.293 310 I C -0.394 175.736 176.117 0.022 0.000 1.020 310 I CA -0.575 60.743 61.300 0.029 0.000 1.088 310 I CB 1.583 39.522 38.000 -0.103 0.000 1.267 310 I HN 0.705 nan 8.210 nan 0.000 0.430 311 G N 3.852 112.668 108.800 0.026 0.000 2.415 311 G HA2 0.514 4.457 3.960 -0.029 0.000 0.269 311 G HA3 0.514 4.457 3.960 -0.029 0.000 0.269 311 G C -0.521 174.431 174.900 0.087 0.000 1.209 311 G CA -0.156 44.971 45.100 0.045 0.000 0.835 311 G HN 0.713 nan 8.290 nan 0.000 0.534 312 T N -1.145 113.503 114.554 0.156 0.000 2.881 312 T HA 0.609 4.942 4.350 -0.029 0.000 0.290 312 T C -1.457 173.474 174.700 0.385 0.000 1.000 312 T CA -0.791 61.453 62.100 0.240 0.000 0.978 312 T CB 1.716 70.707 68.868 0.206 0.000 0.997 312 T HN 0.432 nan 8.240 nan 0.000 0.443 313 F N 3.052 123.120 119.950 0.197 0.000 2.771 313 F HA 0.782 5.292 4.527 -0.028 0.000 0.365 313 F C -0.850 175.075 175.800 0.207 0.000 1.169 313 F CA -1.379 56.731 58.000 0.183 0.000 1.093 313 F CB 0.685 39.741 39.000 0.092 0.000 1.363 313 F HN 1.152 nan 8.300 nan 0.000 0.496 314 A N 5.701 128.636 122.820 0.192 0.000 2.594 314 A HA 0.652 4.954 4.320 -0.029 0.000 0.295 314 A C -0.239 177.360 177.584 0.025 0.000 1.071 314 A CA -0.581 51.467 52.037 0.018 0.000 0.685 314 A CB 0.996 20.070 19.000 0.123 0.000 1.285 314 A HN 0.571 nan 8.150 nan 0.000 0.405 315 I N 0.350 120.904 120.570 -0.027 0.000 2.731 315 I HA 0.007 4.160 4.170 -0.029 0.000 0.260 315 I C 0.650 176.796 176.117 0.049 0.000 1.138 315 I CA 0.288 61.608 61.300 0.033 0.000 1.461 315 I CB -0.045 37.983 38.000 0.047 0.000 1.128 315 I HN 0.549 nan 8.210 nan 0.000 0.438 316 N N 0.345 119.055 118.700 0.018 0.000 2.483 316 N HA 0.162 4.884 4.740 -0.029 0.000 0.269 316 N C -0.025 175.576 175.510 0.152 0.000 1.209 316 N CA -0.060 53.017 53.050 0.044 0.000 0.969 316 N CB 1.831 40.287 38.487 -0.051 0.000 1.173 316 N HN -0.053 nan 8.380 nan 0.000 0.475 317 F N 0.352 120.313 119.950 0.018 0.000 2.243 317 F HA 0.278 4.788 4.527 -0.028 0.000 0.205 317 F C 0.718 176.579 175.800 0.102 0.000 1.141 317 F CA -0.142 57.898 58.000 0.066 0.000 1.193 317 F CB -0.438 38.582 39.000 0.032 0.000 1.576 317 F HN 0.204 nan 8.300 nan 0.000 0.484 318 S N 2.245 118.032 115.700 0.145 0.000 2.549 318 S HA 0.475 4.927 4.470 -0.029 0.000 0.283 318 S C -0.679 173.939 174.600 0.031 0.000 1.320 318 S CA -0.328 57.896 58.200 0.039 0.000 1.058 318 S CB -0.033 63.249 63.200 0.137 0.000 0.882 318 S HN 0.484 nan 8.310 nan 0.000 0.498 319 R N 1.577 122.082 120.500 0.008 0.000 2.709 319 R HA 0.427 4.749 4.340 -0.029 0.000 0.270 319 R C -3.603 172.685 176.300 -0.020 0.000 1.038 319 R CA -1.879 54.204 56.100 -0.029 0.000 0.872 319 R CB 0.430 30.670 30.300 -0.100 0.000 1.259 319 R HN 0.278 nan 8.270 nan 0.000 0.473 320 P HA 0.031 nan 4.420 nan 0.000 0.268 320 P C -0.135 177.154 177.300 -0.018 0.000 1.205 320 P CA 0.012 63.079 63.100 -0.055 0.000 0.771 320 P CB 1.347 33.008 31.700 -0.065 0.000 0.858 321 A N 2.988 125.808 122.820 0.000 0.000 2.267 321 A HA 0.210 4.512 4.320 -0.029 0.000 0.213 321 A C 2.186 179.793 177.584 0.039 0.000 1.192 321 A CA 0.945 53.036 52.037 0.091 0.000 0.851 321 A CB -1.078 17.952 19.000 0.049 0.000 0.881 321 A HN 0.593 nan 8.150 nan 0.000 0.494 322 G N 0.199 108.990 108.800 -0.015 0.000 2.469 322 G HA2 -0.296 3.647 3.960 -0.029 0.000 0.219 322 G HA3 -0.296 3.647 3.960 -0.029 0.000 0.219 322 G C 1.456 176.346 174.900 -0.017 0.000 1.150 322 G CA 1.323 46.410 45.100 -0.022 0.000 0.763 322 G HN 0.544 nan 8.290 nan 0.000 0.561 323 Q N -0.414 119.362 119.800 -0.040 0.000 2.084 323 Q HA -0.006 4.317 4.340 -0.029 0.000 0.202 323 Q C 2.663 178.658 176.000 -0.009 0.000 0.978 323 Q CA 1.291 57.066 55.803 -0.047 0.000 0.844 323 Q CB -0.619 28.063 28.738 -0.092 0.000 0.898 323 Q HN 0.346 nan 8.270 nan 0.000 0.426 324 V N -0.013 119.911 119.914 0.015 0.000 2.548 324 V HA -0.164 3.939 4.120 -0.029 0.000 0.249 324 V C 1.707 177.900 176.094 0.165 0.000 1.055 324 V CA 1.200 63.568 62.300 0.114 0.000 1.065 324 V CB -0.168 31.768 31.823 0.188 0.000 0.681 324 V HN 0.383 nan 8.190 nan 0.000 0.462 325 I N 0.461 121.108 120.570 0.129 0.000 2.252 325 I HA -0.153 3.999 4.170 -0.029 0.000 0.245 325 I C 2.726 178.946 176.117 0.171 0.000 1.102 325 I CA 1.442 62.836 61.300 0.156 0.000 1.385 325 I CB -0.639 37.422 38.000 0.100 0.000 1.064 325 I HN 0.376 nan 8.210 nan 0.000 0.414 326 A N 0.205 123.081 122.820 0.095 0.000 1.902 326 A HA -0.304 3.999 4.320 -0.029 0.000 0.217 326 A C 2.230 179.879 177.584 0.109 0.000 1.181 326 A CA 2.035 54.129 52.037 0.096 0.000 0.623 326 A CB -0.673 18.336 19.000 0.016 0.000 0.818 326 A HN 0.427 nan 8.150 nan 0.000 0.443 327 Q N -1.375 118.441 119.800 0.027 0.000 2.061 327 Q HA -0.240 4.083 4.340 -0.029 0.000 0.204 327 Q C 1.880 177.657 176.000 -0.373 0.000 0.984 327 Q CA 2.403 58.096 55.803 -0.183 0.000 0.846 327 Q CB -0.641 28.047 28.738 -0.083 0.000 0.902 327 Q HN 0.697 nan 8.270 nan 0.000 0.421 328 Y N -0.246 119.932 120.300 -0.203 0.000 2.165 328 Y HA -0.280 4.252 4.550 -0.030 0.000 0.286 328 Y C 2.049 177.990 175.900 0.069 0.000 1.155 328 Y CA 1.857 59.922 58.100 -0.058 0.000 1.164 328 Y CB -0.787 37.723 38.460 0.085 0.000 0.978 328 Y HN 0.400 nan 8.280 nan 0.000 0.513 329 Y N 1.125 121.401 120.300 -0.039 0.000 2.128 329 Y HA -0.217 4.320 4.550 -0.022 0.000 0.284 329 Y C 2.197 178.069 175.900 -0.046 0.000 1.154 329 Y CA 2.249 60.304 58.100 -0.075 0.000 1.149 329 Y CB -0.507 37.946 38.460 -0.012 0.000 0.976 329 Y HN 0.079 nan 8.280 nan 0.000 0.505 330 E N -0.016 120.068 120.200 -0.194 0.000 2.118 330 E HA -0.176 4.157 4.350 -0.029 0.000 0.195 330 E C 2.125 178.807 176.600 0.136 0.000 0.992 330 E CA 1.139 57.437 56.400 -0.169 0.000 0.804 330 E CB -0.657 29.055 29.700 0.020 0.000 0.741 330 E HN 0.470 nan 8.360 nan 0.000 0.458 331 F N 0.381 120.333 119.950 0.003 0.000 2.102 331 F HA -0.135 4.376 4.527 -0.027 0.000 0.298 331 F C 2.331 178.061 175.800 -0.117 0.000 1.105 331 F CA 0.568 58.574 58.000 0.010 0.000 1.239 331 F CB -1.022 37.957 39.000 -0.034 0.000 0.991 331 F HN 0.037 nan 8.300 nan 0.000 0.474 332 L N -0.326 120.842 121.223 -0.092 0.000 2.044 332 L HA -0.082 4.241 4.340 -0.029 0.000 0.205 332 L C 2.643 179.412 176.870 -0.169 0.000 1.075 332 L CA 1.430 56.154 54.840 -0.193 0.000 0.747 332 L CB -0.855 40.993 42.059 -0.351 0.000 0.903 332 L HN -0.034 nan 8.230 nan 0.000 0.435 333 R N -0.362 119.947 120.500 -0.318 0.000 2.075 333 R HA -0.079 4.244 4.340 -0.029 0.000 0.232 333 R C 2.089 178.287 176.300 -0.170 0.000 1.126 333 R CA 1.544 57.453 56.100 -0.319 0.000 0.963 333 R CB -0.263 29.607 30.300 -0.717 0.000 0.858 333 R HN 0.343 nan 8.270 nan 0.000 0.435 334 L N -0.771 120.376 121.223 -0.126 0.000 2.189 334 L HA 0.183 4.506 4.340 -0.029 0.000 0.199 334 L C 1.344 178.247 176.870 0.055 0.000 1.074 334 L CA 0.637 55.448 54.840 -0.048 0.000 0.783 334 L CB -0.673 41.305 42.059 -0.134 0.000 0.955 334 L HN 0.449 nan 8.230 nan 0.000 0.460 335 G N 0.106 108.990 108.800 0.139 0.000 2.804 335 G HA2 -0.309 3.634 3.960 -0.029 0.000 0.230 335 G HA3 -0.309 3.634 3.960 -0.029 0.000 0.230 335 G C 0.420 175.411 174.900 0.152 0.000 1.386 335 G CA 0.240 45.403 45.100 0.105 0.000 0.875 335 G HN 0.208 nan 8.290 nan 0.000 0.557 336 R N -0.002 120.581 120.500 0.137 0.000 2.091 336 R HA -0.095 4.227 4.340 -0.029 0.000 0.238 336 R C 2.594 178.989 176.300 0.159 0.000 1.136 336 R CA 1.893 58.136 56.100 0.239 0.000 0.959 336 R CB -0.333 30.105 30.300 0.229 0.000 0.856 336 R HN 0.752 nan 8.270 nan 0.000 0.437 337 E N -0.122 120.141 120.200 0.105 0.000 2.058 337 E HA -0.184 4.149 4.350 -0.029 0.000 0.194 337 E C 1.995 178.618 176.600 0.039 0.000 0.997 337 E CA 1.574 58.017 56.400 0.072 0.000 0.801 337 E CB -0.209 29.520 29.700 0.048 0.000 0.746 337 E HN 0.439 nan 8.360 nan 0.000 0.450 338 G N -0.628 108.184 108.800 0.020 0.000 2.402 338 G HA2 -0.255 3.688 3.960 -0.029 0.000 0.216 338 G HA3 -0.255 3.688 3.960 -0.029 0.000 0.216 338 G C 1.200 176.033 174.900 -0.112 0.000 1.162 338 G CA 0.823 45.899 45.100 -0.040 0.000 0.777 338 G HN 0.293 nan 8.290 nan 0.000 0.539 339 Y N 1.427 121.556 120.300 -0.286 0.000 2.224 339 Y HA -0.101 4.433 4.550 -0.028 0.000 0.289 339 Y C 3.339 179.015 175.900 -0.374 0.000 1.146 339 Y CA 1.754 59.546 58.100 -0.513 0.000 1.182 339 Y CB -0.453 37.178 38.460 -1.382 0.000 0.983 339 Y HN 0.143 nan 8.280 nan 0.000 0.524 340 T N -0.207 114.298 114.554 -0.081 0.000 2.708 340 T HA -0.196 4.137 4.350 -0.029 0.000 0.266 340 T C 1.825 176.575 174.700 0.084 0.000 1.037 340 T CA 1.678 63.838 62.100 0.100 0.000 1.146 340 T CB -0.179 68.788 68.868 0.164 0.000 0.865 340 T HN 0.275 nan 8.240 nan 0.000 0.435 341 K N 0.413 120.834 120.400 0.035 0.000 2.057 341 K HA -0.025 4.278 4.320 -0.029 0.000 0.207 341 K C 2.335 178.950 176.600 0.025 0.000 1.049 341 K CA 0.892 57.196 56.287 0.028 0.000 0.931 341 K CB -0.354 32.149 32.500 0.004 0.000 0.714 341 K HN 0.135 nan 8.250 nan 0.000 0.440 342 V N 1.699 121.606 119.914 -0.012 0.000 2.358 342 V HA -0.226 3.876 4.120 -0.029 0.000 0.246 342 V C 2.297 178.439 176.094 0.080 0.000 1.047 342 V CA 1.574 63.871 62.300 -0.004 0.000 1.035 342 V CB -0.379 31.393 31.823 -0.086 0.000 0.658 342 V HN 0.329 nan 8.190 nan 0.000 0.452 343 Q N -0.093 119.789 119.800 0.136 0.000 2.167 343 Q HA -0.155 4.167 4.340 -0.029 0.000 0.202 343 Q C 1.991 178.180 176.000 0.314 0.000 0.970 343 Q CA 1.418 57.371 55.803 0.251 0.000 0.855 343 Q CB -0.794 28.165 28.738 0.369 0.000 0.911 343 Q HN 0.728 nan 8.270 nan 0.000 0.438 344 N N 0.602 119.448 118.700 0.242 0.000 2.166 344 N HA -0.133 4.589 4.740 -0.029 0.000 0.186 344 N C 1.739 177.350 175.510 0.169 0.000 1.019 344 N CA 0.929 54.110 53.050 0.218 0.000 0.856 344 N CB -0.025 38.536 38.487 0.124 0.000 0.993 344 N HN 0.254 nan 8.380 nan 0.000 0.426 345 A N 0.346 123.229 122.820 0.105 0.000 1.933 345 A HA -0.096 4.206 4.320 -0.029 0.000 0.218 345 A C 2.344 179.965 177.584 0.062 0.000 1.175 345 A CA 1.387 53.458 52.037 0.056 0.000 0.628 345 A CB -0.493 18.518 19.000 0.019 0.000 0.814 345 A HN 0.167 nan 8.150 nan 0.000 0.444 346 S N -1.523 114.222 115.700 0.076 0.000 2.368 346 S HA -0.117 4.335 4.470 -0.029 0.000 0.224 346 S C 1.804 176.389 174.600 -0.024 0.000 1.029 346 S CA 1.386 59.603 58.200 0.029 0.000 0.988 346 S CB -0.512 62.693 63.200 0.008 0.000 0.838 346 S HN 0.661 nan 8.310 nan 0.000 0.462 347 Y N 1.908 122.242 120.300 0.057 0.000 2.293 347 Y HA -0.096 4.437 4.550 -0.028 0.000 0.291 347 Y C 2.655 178.569 175.900 0.025 0.000 1.137 347 Y CA 1.121 59.238 58.100 0.028 0.000 1.202 347 Y CB -0.427 38.044 38.460 0.018 0.000 0.990 347 Y HN 0.316 nan 8.280 nan 0.000 0.537 348 Q N -0.063 119.834 119.800 0.163 0.000 2.050 348 Q HA -0.171 4.152 4.340 -0.029 0.000 0.202 348 Q C 2.183 178.226 176.000 0.072 0.000 0.980 348 Q CA 2.181 58.036 55.803 0.087 0.000 0.840 348 Q CB -0.211 28.549 28.738 0.036 0.000 0.898 348 Q HN 0.346 nan 8.270 nan 0.000 0.424 349 V N 1.066 121.007 119.914 0.046 0.000 2.307 349 V HA -0.262 3.841 4.120 -0.029 0.000 0.245 349 V C 2.429 178.591 176.094 0.113 0.000 1.045 349 V CA 1.743 64.072 62.300 0.049 0.000 1.024 349 V CB -1.139 30.668 31.823 -0.028 0.000 0.651 349 V HN 0.524 nan 8.190 nan 0.000 0.449 350 A N 0.177 123.048 122.820 0.086 0.000 1.883 350 A HA -0.196 4.107 4.320 -0.029 0.000 0.217 350 A C 2.422 180.033 177.584 0.044 0.000 1.186 350 A CA 2.395 54.472 52.037 0.065 0.000 0.624 350 A CB -0.892 18.124 19.000 0.026 0.000 0.822 350 A HN 0.593 nan 8.150 nan 0.000 0.444 351 A N -1.640 121.218 122.820 0.062 0.000 1.930 351 A HA -0.059 4.244 4.320 -0.029 0.000 0.217 351 A C 2.117 179.701 177.584 0.000 0.000 1.175 351 A CA 1.684 53.730 52.037 0.016 0.000 0.627 351 A CB -0.771 18.253 19.000 0.040 0.000 0.815 351 A HN 0.800 nan 8.150 nan 0.000 0.443 352 Y N 0.684 120.940 120.300 -0.073 0.000 2.089 352 Y HA -0.184 4.349 4.550 -0.029 0.000 0.282 352 Y C 1.915 177.744 175.900 -0.118 0.000 1.139 352 Y CA 1.938 59.982 58.100 -0.092 0.000 1.123 352 Y CB -0.523 37.883 38.460 -0.090 0.000 0.980 352 Y HN 0.196 nan 8.280 nan 0.000 0.493 353 L N -0.003 121.072 121.223 -0.248 0.000 2.083 353 L HA -0.220 4.103 4.340 -0.029 0.000 0.209 353 L C 2.808 179.486 176.870 -0.320 0.000 1.083 353 L CA 1.175 55.799 54.840 -0.360 0.000 0.752 353 L CB -1.087 40.896 42.059 -0.125 0.000 0.899 353 L HN 0.398 nan 8.230 nan 0.000 0.433 354 A N 0.033 122.712 122.820 -0.235 0.000 1.877 354 A HA -0.293 4.009 4.320 -0.029 0.000 0.216 354 A C 1.965 179.243 177.584 -0.511 0.000 1.186 354 A CA 2.195 54.020 52.037 -0.353 0.000 0.620 354 A CB -0.654 18.138 19.000 -0.347 0.000 0.822 354 A HN 0.436 nan 8.150 nan 0.000 0.443 355 D N -0.836 119.336 120.400 -0.381 0.000 2.097 355 D HA -0.147 4.476 4.640 -0.029 0.000 0.195 355 D C 1.971 178.087 176.300 -0.308 0.000 0.989 355 D CA 1.481 55.286 54.000 -0.326 0.000 0.827 355 D CB -0.034 40.637 40.800 -0.215 0.000 0.966 355 D HN 0.350 nan 8.370 nan 0.000 0.456 356 E N 0.217 120.180 120.200 -0.395 0.000 2.031 356 E HA -0.133 4.200 4.350 -0.029 0.000 0.193 356 E C 2.505 178.929 176.600 -0.294 0.000 0.994 356 E CA 0.594 56.769 56.400 -0.376 0.000 0.800 356 E CB -0.425 28.921 29.700 -0.590 0.000 0.752 356 E HN 0.484 nan 8.360 nan 0.000 0.447 357 I N 1.234 121.589 120.570 -0.358 0.000 2.335 357 I HA -0.266 3.887 4.170 -0.029 0.000 0.251 357 I C 2.390 178.491 176.117 -0.028 0.000 1.129 357 I CA 0.949 62.029 61.300 -0.367 0.000 1.402 357 I CB -0.353 37.274 38.000 -0.621 0.000 1.069 357 I HN -0.006 nan 8.210 nan 0.000 0.424 358 A N 0.928 123.776 122.820 0.046 0.000 1.978 358 A HA -0.214 4.088 4.320 -0.029 0.000 0.220 358 A C 2.219 179.847 177.584 0.074 0.000 1.170 358 A CA 1.525 53.683 52.037 0.202 0.000 0.636 358 A CB -0.397 18.570 19.000 -0.056 0.000 0.810 358 A HN 0.390 nan 8.150 nan 0.000 0.448 359 K N -0.387 120.004 120.400 -0.015 0.000 2.432 359 K HA 0.161 4.464 4.320 -0.029 0.000 0.196 359 K C 1.135 177.733 176.600 -0.003 0.000 1.038 359 K CA 0.559 56.831 56.287 -0.025 0.000 0.986 359 K CB -0.117 32.353 32.500 -0.050 0.000 0.782 359 K HN 0.490 nan 8.250 nan 0.000 0.485 360 L N -0.339 120.909 121.223 0.042 0.000 2.529 360 L HA 0.178 4.501 4.340 -0.029 0.000 0.223 360 L C 0.960 177.864 176.870 0.057 0.000 1.113 360 L CA -0.232 54.672 54.840 0.108 0.000 0.861 360 L CB 0.272 42.464 42.059 0.222 0.000 1.012 360 L HN 0.124 nan 8.230 nan 0.000 0.461 361 G N -0.300 108.365 108.800 -0.225 0.000 2.506 361 G HA2 0.298 4.241 3.960 -0.029 0.000 0.292 361 G HA3 0.298 4.241 3.960 -0.029 0.000 0.292 361 G C -2.939 171.405 174.900 -0.926 0.000 1.425 361 G CA -0.488 44.205 45.100 -0.679 0.000 0.788 361 G HN -0.312 nan 8.290 nan 0.000 0.490 362 P HA 0.259 nan 4.420 nan 0.000 0.244 362 P C -1.302 175.815 177.300 -0.306 0.000 1.769 362 P CA 0.094 62.970 63.100 -0.374 0.000 1.102 362 P CB -0.506 31.059 31.700 -0.225 0.000 1.937 363 Y N -0.294 120.003 120.300 -0.005 0.000 2.487 363 Y HA 0.538 5.071 4.550 -0.028 0.000 0.337 363 Y C 0.845 176.712 175.900 -0.055 0.000 1.076 363 Y CA -1.636 56.417 58.100 -0.078 0.000 1.115 363 Y CB 1.596 39.859 38.460 -0.327 0.000 1.235 363 Y HN 0.194 nan 8.280 nan 0.000 0.468 364 E N 1.710 121.966 120.200 0.093 0.000 2.185 364 E HA 0.434 4.766 4.350 -0.029 0.000 0.261 364 E C -1.801 174.828 176.600 0.048 0.000 0.879 364 E CA -0.545 55.925 56.400 0.116 0.000 0.756 364 E CB 0.773 30.525 29.700 0.086 0.000 1.152 364 E HN 0.436 nan 8.360 nan 0.000 0.416 365 F N 4.062 124.087 119.950 0.124 0.000 2.384 365 F HA 0.308 4.817 4.527 -0.029 0.000 0.338 365 F C 1.166 177.020 175.800 0.089 0.000 1.103 365 F CA -0.293 57.781 58.000 0.124 0.000 1.157 365 F CB 0.808 39.844 39.000 0.060 0.000 1.167 365 F HN 0.549 nan 8.300 nan 0.000 0.529 366 I N 0.640 121.348 120.570 0.230 0.000 3.339 366 I HA 0.067 4.220 4.170 -0.029 0.000 0.285 366 I C 0.154 176.359 176.117 0.146 0.000 1.201 366 I CA 0.633 62.024 61.300 0.152 0.000 1.434 366 I CB 0.601 38.657 38.000 0.094 0.000 1.152 366 I HN 0.470 nan 8.210 nan 0.000 0.443 367 C N 0.851 120.260 119.300 0.181 0.000 2.608 367 C HA 0.476 4.919 4.460 -0.029 0.000 0.325 367 C C 0.862 175.950 174.990 0.162 0.000 1.147 367 C CA -0.253 58.837 59.018 0.121 0.000 1.359 367 C CB 0.838 28.620 27.740 0.071 0.000 1.912 367 C HN 0.469 nan 8.230 nan 0.000 0.466 368 T N 0.428 115.027 114.554 0.074 0.000 3.296 368 T HA 0.415 4.747 4.350 -0.029 0.000 0.285 368 T C 1.066 175.772 174.700 0.010 0.000 1.014 368 T CA 0.681 62.783 62.100 0.005 0.000 0.920 368 T CB -0.033 68.768 68.868 -0.112 0.000 1.143 368 T HN 2.220 nan 8.240 nan 0.000 0.522 369 G N 2.171 111.001 108.800 0.048 0.000 2.221 369 G HA2 -0.288 3.654 3.960 -0.029 0.000 0.265 369 G HA3 -0.288 3.654 3.960 -0.029 0.000 0.265 369 G C -0.015 175.016 174.900 0.217 0.000 1.041 369 G CA -0.302 44.870 45.100 0.120 0.000 0.807 369 G HN 0.705 nan 8.290 nan 0.000 0.502 370 R N 0.394 120.948 120.500 0.090 0.000 2.234 370 R HA 0.297 4.620 4.340 -0.029 0.000 0.324 370 R C -0.741 175.516 176.300 -0.072 0.000 1.054 370 R CA -1.368 54.737 56.100 0.009 0.000 0.912 370 R CB 1.207 31.501 30.300 -0.010 0.000 1.030 370 R HN 0.133 nan 8.270 nan 0.000 0.455 371 P HA -0.202 nan 4.420 nan 0.000 0.221 371 P C 0.164 177.386 177.300 -0.131 0.000 1.145 371 P CA 1.307 64.044 63.100 -0.606 0.000 0.795 371 P CB 0.278 31.450 31.700 -0.881 0.000 0.775 372 D N -0.546 119.834 120.400 -0.033 0.000 2.349 372 D HA -0.076 4.546 4.640 -0.029 0.000 0.215 372 D C 1.343 177.799 176.300 0.259 0.000 1.016 372 D CA 0.550 54.621 54.000 0.118 0.000 0.870 372 D CB -0.454 40.382 40.800 0.059 0.000 0.917 372 D HN 0.280 nan 8.370 nan 0.000 0.524 373 E N -0.453 119.819 120.200 0.119 0.000 2.434 373 E HA 0.396 4.729 4.350 -0.029 0.000 0.207 373 E C 0.993 177.420 176.600 -0.289 0.000 0.929 373 E CA 0.262 56.728 56.400 0.111 0.000 1.001 373 E CB 1.307 31.033 29.700 0.042 0.000 1.016 373 E HN 0.299 nan 8.360 nan 0.000 0.502 374 G N 1.472 109.884 108.800 -0.647 0.000 2.393 374 G HA2 0.259 4.202 3.960 -0.029 0.000 0.264 374 G HA3 0.259 4.202 3.960 -0.029 0.000 0.264 374 G C -1.121 173.225 174.900 -0.923 0.000 1.221 374 G CA -0.650 43.593 45.100 -1.428 0.000 0.912 374 G HN 0.100 nan 8.290 nan 0.000 0.483 375 I N -1.138 119.038 120.570 -0.657 0.000 3.156 375 I HA 0.632 4.785 4.170 -0.029 0.000 0.306 375 I C -2.403 173.508 176.117 -0.343 0.000 1.048 375 I CA -2.302 58.743 61.300 -0.425 0.000 1.207 375 I CB 1.661 39.443 38.000 -0.364 0.000 1.456 375 I HN 0.090 nan 8.210 nan 0.000 0.616 376 P HA 0.293 nan 4.420 nan 0.000 0.256 376 P C -1.041 176.135 177.300 -0.207 0.000 1.688 376 P CA 0.175 62.908 63.100 -0.613 0.000 1.162 376 P CB 0.130 31.357 31.700 -0.789 0.000 1.870 377 A N 2.014 124.767 122.820 -0.112 0.000 2.566 377 A HA 0.715 5.017 4.320 -0.029 0.000 0.292 377 A C -1.238 176.358 177.584 0.021 0.000 1.112 377 A CA -0.614 51.393 52.037 -0.050 0.000 0.707 377 A CB 1.507 20.467 19.000 -0.067 0.000 1.302 377 A HN 0.096 nan 8.150 nan 0.000 0.409 378 V N 0.059 120.011 119.914 0.063 0.000 2.487 378 V HA 0.601 4.704 4.120 -0.029 0.000 0.298 378 V C -0.664 175.548 176.094 0.198 0.000 1.028 378 V CA -0.487 61.916 62.300 0.172 0.000 0.860 378 V CB 1.055 32.991 31.823 0.188 0.000 0.991 378 V HN 1.140 nan 8.190 nan 0.000 0.427 379 C N 7.725 127.177 119.300 0.253 0.000 2.551 379 C HA 0.914 5.357 4.460 -0.029 0.000 0.332 379 C C -1.007 174.060 174.990 0.127 0.000 1.139 379 C CA -0.694 58.378 59.018 0.090 0.000 1.328 379 C CB 0.197 27.962 27.740 0.042 0.000 1.903 379 C HN 0.878 nan 8.230 nan 0.000 0.459 380 F N 3.799 123.573 119.950 -0.293 0.000 2.711 380 F HA 0.865 5.375 4.527 -0.029 0.000 0.313 380 F C -0.969 174.603 175.800 -0.379 0.000 1.141 380 F CA -0.987 56.736 58.000 -0.461 0.000 0.941 380 F CB 1.020 39.378 39.000 -1.070 0.000 1.349 380 F HN 0.662 nan 8.300 nan 0.000 0.464 381 K N 0.939 121.238 120.400 -0.169 0.000 2.466 381 K HA 0.751 5.053 4.320 -0.029 0.000 0.260 381 K C -1.699 174.931 176.600 0.051 0.000 1.011 381 K CA -1.035 55.153 56.287 -0.166 0.000 0.871 381 K CB 2.306 34.724 32.500 -0.138 0.000 1.404 381 K HN 0.813 nan 8.250 nan 0.000 0.450 382 L N 2.019 123.271 121.223 0.049 0.000 2.397 382 L HA 0.227 4.550 4.340 -0.029 0.000 0.271 382 L C 0.169 177.065 176.870 0.042 0.000 1.148 382 L CA -0.576 54.336 54.840 0.119 0.000 0.825 382 L CB 0.510 42.581 42.059 0.020 0.000 1.117 382 L HN 0.577 nan 8.230 nan 0.000 0.456 383 K N 2.203 122.625 120.400 0.037 0.000 2.489 383 K HA 0.009 4.311 4.320 -0.029 0.000 0.278 383 K C -0.504 176.091 176.600 -0.009 0.000 1.000 383 K CA -0.415 55.879 56.287 0.013 0.000 1.012 383 K CB 0.227 32.728 32.500 0.002 0.000 0.903 383 K HN 0.450 nan 8.250 nan 0.000 0.485 384 D N 1.596 121.993 120.400 -0.005 0.000 2.586 384 D HA -0.052 4.570 4.640 -0.029 0.000 0.234 384 D C 1.344 177.634 176.300 -0.017 0.000 1.132 384 D CA 1.470 55.463 54.000 -0.012 0.000 0.860 384 D CB 0.798 41.595 40.800 -0.005 0.000 1.159 384 D HN 0.851 nan 8.370 nan 0.000 0.490 385 G N 2.274 111.060 108.800 -0.023 0.000 2.284 385 G HA2 -0.256 3.687 3.960 -0.029 0.000 0.247 385 G HA3 -0.256 3.687 3.960 -0.029 0.000 0.247 385 G C 0.209 175.087 174.900 -0.037 0.000 1.012 385 G CA -0.123 44.962 45.100 -0.025 0.000 0.618 385 G HN 0.499 nan 8.290 nan 0.000 0.521 386 E N 1.258 121.430 120.200 -0.047 0.000 2.331 386 E HA 0.505 4.838 4.350 -0.029 0.000 0.272 386 E C -0.778 175.767 176.600 -0.092 0.000 1.036 386 E CA -0.380 55.979 56.400 -0.068 0.000 0.864 386 E CB 1.552 31.205 29.700 -0.078 0.000 1.035 386 E HN 0.343 nan 8.360 nan 0.000 0.408 387 D N 3.360 123.697 120.400 -0.105 0.000 2.375 387 D HA 0.163 4.785 4.640 -0.029 0.000 0.259 387 D C -1.790 174.409 176.300 -0.169 0.000 1.235 387 D CA -1.603 52.317 54.000 -0.132 0.000 0.924 387 D CB 1.129 41.880 40.800 -0.082 0.000 1.143 387 D HN 0.108 nan 8.370 nan 0.000 0.529 388 P HA 0.149 nan 4.420 nan 0.000 0.242 388 P C 0.851 178.029 177.300 -0.203 0.000 1.197 388 P CA 0.548 63.462 63.100 -0.311 0.000 0.765 388 P CB 0.355 31.715 31.700 -0.566 0.000 0.936 389 G N -0.371 108.324 108.800 -0.176 0.000 2.144 389 G HA2 -0.188 3.755 3.960 -0.029 0.000 0.218 389 G HA3 -0.188 3.755 3.960 -0.029 0.000 0.218 389 G C -0.207 174.762 174.900 0.116 0.000 0.988 389 G CA 0.025 45.128 45.100 0.005 0.000 0.659 389 G HN 0.585 nan 8.290 nan 0.000 0.522 390 Y N -1.843 118.483 120.300 0.044 0.000 2.677 390 Y HA 0.744 5.277 4.550 -0.028 0.000 0.334 390 Y C -0.177 175.754 175.900 0.051 0.000 1.196 390 Y CA -0.862 57.270 58.100 0.053 0.000 1.059 390 Y CB 0.408 38.901 38.460 0.056 0.000 1.315 390 Y HN 0.736 nan 8.280 nan 0.000 0.455 391 T N -0.906 113.799 114.554 0.253 0.000 2.952 391 T HA 0.475 4.808 4.350 -0.029 0.000 0.286 391 T C 0.545 175.369 174.700 0.206 0.000 1.024 391 T CA -0.985 61.199 62.100 0.139 0.000 1.029 391 T CB 1.390 70.350 68.868 0.155 0.000 1.094 391 T HN 0.856 nan 8.240 nan 0.000 0.515 392 L N -0.098 121.114 121.223 -0.019 0.000 2.275 392 L HA -0.028 4.295 4.340 -0.029 0.000 0.215 392 L C 2.174 178.986 176.870 -0.097 0.000 1.119 392 L CA 1.106 55.888 54.840 -0.097 0.000 0.790 392 L CB -0.675 41.184 42.059 -0.333 0.000 0.919 392 L HN 0.692 nan 8.230 nan 0.000 0.443 393 Y N 0.319 120.630 120.300 0.017 0.000 2.181 393 Y HA -0.246 4.286 4.550 -0.029 0.000 0.288 393 Y C 2.439 178.349 175.900 0.018 0.000 1.146 393 Y CA 1.058 59.165 58.100 0.013 0.000 1.164 393 Y CB -0.610 37.862 38.460 0.020 0.000 0.982 393 Y HN 0.224 nan 8.280 nan 0.000 0.515 394 D N -0.334 120.191 120.400 0.208 0.000 2.097 394 D HA -0.153 4.470 4.640 -0.029 0.000 0.195 394 D C 2.239 178.558 176.300 0.032 0.000 0.989 394 D CA 0.947 55.023 54.000 0.126 0.000 0.827 394 D CB -0.655 40.242 40.800 0.161 0.000 0.966 394 D HN 0.208 nan 8.370 nan 0.000 0.456 395 L N 0.744 121.958 121.223 -0.014 0.000 2.017 395 L HA -0.147 4.176 4.340 -0.029 0.000 0.208 395 L C 2.311 179.116 176.870 -0.109 0.000 1.073 395 L CA 1.651 56.394 54.840 -0.163 0.000 0.745 395 L CB -1.037 40.884 42.059 -0.230 0.000 0.894 395 L HN -0.053 nan 8.230 nan 0.000 0.432 396 S N -0.873 114.805 115.700 -0.037 0.000 2.359 396 S HA -0.306 4.147 4.470 -0.029 0.000 0.224 396 S C 2.099 176.710 174.600 0.019 0.000 1.035 396 S CA 1.745 59.946 58.200 0.002 0.000 1.018 396 S CB -0.468 62.762 63.200 0.049 0.000 0.876 396 S HN 0.661 nan 8.310 nan 0.000 0.448 397 E N -0.054 120.163 120.200 0.028 0.000 2.110 397 E HA -0.180 4.152 4.350 -0.029 0.000 0.193 397 E C 2.284 178.871 176.600 -0.022 0.000 0.988 397 E CA 0.860 57.269 56.400 0.015 0.000 0.804 397 E CB -0.046 29.668 29.700 0.023 0.000 0.745 397 E HN 0.305 nan 8.360 nan 0.000 0.458 398 R N 0.390 120.857 120.500 -0.055 0.000 2.081 398 R HA -0.096 4.227 4.340 -0.029 0.000 0.235 398 R C 2.547 178.814 176.300 -0.055 0.000 1.131 398 R CA 0.892 56.929 56.100 -0.104 0.000 0.960 398 R CB -0.960 29.253 30.300 -0.146 0.000 0.856 398 R HN 0.338 nan 8.270 nan 0.000 0.436 399 L N 0.272 121.484 121.223 -0.017 0.000 2.131 399 L HA -0.075 4.248 4.340 -0.029 0.000 0.210 399 L C 2.735 179.707 176.870 0.170 0.000 1.092 399 L CA 1.099 55.998 54.840 0.097 0.000 0.759 399 L CB -0.391 41.708 42.059 0.067 0.000 0.903 399 L HN 0.146 nan 8.230 nan 0.000 0.435 400 R N 0.588 121.140 120.500 0.087 0.000 2.189 400 R HA -0.120 4.202 4.340 -0.029 0.000 0.223 400 R C 2.146 178.455 176.300 0.015 0.000 1.092 400 R CA 0.813 56.952 56.100 0.065 0.000 0.989 400 R CB -0.104 30.219 30.300 0.038 0.000 0.876 400 R HN 0.378 nan 8.270 nan 0.000 0.457 401 L N 0.057 121.276 121.223 -0.006 0.000 2.362 401 L HA -0.094 4.229 4.340 -0.029 0.000 0.219 401 L C 1.784 178.630 176.870 -0.041 0.000 1.134 401 L CA 1.024 55.838 54.840 -0.043 0.000 0.807 401 L CB -0.095 41.912 42.059 -0.087 0.000 0.927 401 L HN 0.114 nan 8.230 nan 0.000 0.447 402 R N -0.469 120.027 120.500 -0.007 0.000 2.468 402 R HA 0.203 4.526 4.340 -0.029 0.000 0.280 402 R C 1.136 177.286 176.300 -0.249 0.000 0.963 402 R CA 0.645 56.709 56.100 -0.059 0.000 1.083 402 R CB 0.818 31.165 30.300 0.078 0.000 1.200 402 R HN 0.376 nan 8.270 nan 0.000 0.541 403 G N 0.650 109.342 108.800 -0.180 0.000 2.213 403 G HA2 -0.238 3.704 3.960 -0.029 0.000 0.236 403 G HA3 -0.238 3.704 3.960 -0.029 0.000 0.236 403 G C -0.260 174.511 174.900 -0.214 0.000 0.991 403 G CA -0.322 44.633 45.100 -0.242 0.000 0.629 403 G HN 0.308 nan 8.290 nan 0.000 0.517 404 W N 1.432 122.722 121.300 -0.017 0.000 2.238 404 W HA 0.629 5.273 4.660 -0.027 0.000 0.321 404 W C 0.796 177.290 176.519 -0.041 0.000 1.293 404 W CA -0.533 56.788 57.345 -0.040 0.000 1.204 404 W CB 0.628 30.064 29.460 -0.040 0.000 1.167 404 W HN 0.070 nan 8.180 nan 0.000 0.553 405 Q N 2.440 122.367 119.800 0.212 0.000 2.462 405 Q HA 0.344 4.666 4.340 -0.029 0.000 0.247 405 Q C -1.008 175.037 176.000 0.075 0.000 1.044 405 Q CA -0.520 55.347 55.803 0.106 0.000 0.803 405 Q CB 1.454 30.226 28.738 0.057 0.000 1.190 405 Q HN 0.252 nan 8.270 nan 0.000 0.507 406 V N 5.035 124.991 119.914 0.070 0.000 2.326 406 V HA 0.315 4.418 4.120 -0.029 0.000 0.281 406 V C -1.959 174.163 176.094 0.046 0.000 1.015 406 V CA -1.815 60.500 62.300 0.026 0.000 0.823 406 V CB 1.088 32.912 31.823 0.002 0.000 1.009 406 V HN 0.586 nan 8.190 nan 0.000 0.436 407 P HA 0.354 nan 4.420 nan 0.000 0.271 407 P C -0.707 176.683 177.300 0.150 0.000 1.216 407 P CA -0.016 63.190 63.100 0.177 0.000 0.776 407 P CB 1.556 33.408 31.700 0.253 0.000 0.881 408 A N 4.047 126.964 122.820 0.160 0.000 2.330 408 A HA 0.817 5.120 4.320 -0.029 0.000 0.313 408 A C -0.802 176.873 177.584 0.152 0.000 1.124 408 A CA -0.531 51.458 52.037 -0.080 0.000 0.774 408 A CB 0.516 19.427 19.000 -0.149 0.000 1.198 408 A HN 0.558 nan 8.150 nan 0.000 0.465 409 F N -0.495 119.414 119.950 -0.067 0.000 2.713 409 F HA 0.750 5.260 4.527 -0.029 0.000 0.311 409 F C -0.073 175.726 175.800 -0.002 0.000 1.141 409 F CA -0.560 57.479 58.000 0.064 0.000 0.939 409 F CB 0.949 40.004 39.000 0.093 0.000 1.325 409 F HN 0.520 nan 8.300 nan 0.000 0.453 410 T N 0.610 115.323 114.554 0.265 0.000 2.909 410 T HA 0.679 5.012 4.350 -0.029 0.000 0.289 410 T C -0.103 174.713 174.700 0.193 0.000 1.005 410 T CA -0.729 61.446 62.100 0.125 0.000 1.084 410 T CB 1.128 70.073 68.868 0.129 0.000 0.975 410 T HN 0.755 nan 8.240 nan 0.000 0.509 411 L N 1.598 122.866 121.223 0.075 0.000 2.475 411 L HA 0.585 4.907 4.340 -0.029 0.000 0.253 411 L C 1.448 178.309 176.870 -0.015 0.000 1.198 411 L CA -0.704 54.168 54.840 0.052 0.000 0.814 411 L CB 0.141 42.211 42.059 0.017 0.000 1.134 411 L HN 0.976 nan 8.230 nan 0.000 0.478 412 G N -1.316 107.422 108.800 -0.103 0.000 2.641 412 G HA2 0.526 4.469 3.960 -0.029 0.000 0.239 412 G HA3 0.526 4.469 3.960 -0.029 0.000 0.239 412 G C 0.412 175.275 174.900 -0.061 0.000 1.402 412 G CA -0.089 44.953 45.100 -0.098 0.000 1.046 412 G HN 0.964 nan 8.290 nan 0.000 0.565 413 G N -0.072 108.698 108.800 -0.049 0.000 2.660 413 G HA2 -0.329 3.614 3.960 -0.029 0.000 0.321 413 G HA3 -0.329 3.614 3.960 -0.029 0.000 0.321 413 G C 0.719 175.604 174.900 -0.024 0.000 1.246 413 G CA 0.927 46.008 45.100 -0.031 0.000 1.000 413 G HN 0.738 nan 8.290 nan 0.000 0.550 414 E N 1.403 121.587 120.200 -0.026 0.000 2.437 414 E HA 0.521 4.854 4.350 -0.029 0.000 0.195 414 E C 1.180 177.768 176.600 -0.019 0.000 1.029 414 E CA 0.403 56.790 56.400 -0.021 0.000 0.948 414 E CB 0.508 30.193 29.700 -0.025 0.000 1.082 414 E HN 0.762 nan 8.360 nan 0.000 0.456 415 A N 0.581 123.390 122.820 -0.019 0.000 2.610 415 A HA 0.047 4.350 4.320 -0.029 0.000 0.291 415 A C 1.683 179.260 177.584 -0.010 0.000 1.116 415 A CA -0.261 51.768 52.037 -0.015 0.000 0.963 415 A CB -0.299 18.693 19.000 -0.014 0.000 1.220 415 A HN 0.226 nan 8.150 nan 0.000 0.530 416 T N -1.407 113.144 114.554 -0.006 0.000 3.077 416 T HA -0.158 4.174 4.350 -0.029 0.000 0.269 416 T C 1.168 175.877 174.700 0.016 0.000 1.146 416 T CA 1.443 63.547 62.100 0.007 0.000 1.091 416 T CB -0.331 68.540 68.868 0.006 0.000 0.892 416 T HN 0.594 nan 8.240 nan 0.000 0.533 417 D N 0.480 120.884 120.400 0.005 0.000 2.360 417 D HA 0.043 4.666 4.640 -0.029 0.000 0.210 417 D C 0.542 176.837 176.300 -0.008 0.000 1.047 417 D CA -0.310 53.695 54.000 0.008 0.000 0.854 417 D CB -0.081 40.721 40.800 0.003 0.000 0.936 417 D HN 0.444 nan 8.370 nan 0.000 0.514 418 I N 1.657 122.213 120.570 -0.023 0.000 2.395 418 I HA 0.144 4.297 4.170 -0.029 0.000 0.289 418 I C -0.240 175.819 176.117 -0.097 0.000 1.023 418 I CA -0.716 60.550 61.300 -0.056 0.000 1.350 418 I CB 2.047 40.016 38.000 -0.052 0.000 1.409 418 I HN -0.246 nan 8.210 nan 0.000 0.507 419 V N 7.216 127.030 119.914 -0.166 0.000 2.417 419 V HA 0.459 4.562 4.120 -0.029 0.000 0.291 419 V C 0.007 175.851 176.094 -0.417 0.000 1.024 419 V CA -0.579 61.544 62.300 -0.296 0.000 0.861 419 V CB 1.866 33.453 31.823 -0.393 0.000 0.985 419 V HN 0.560 nan 8.190 nan 0.000 0.436 420 V N 2.797 122.353 119.914 -0.597 0.000 3.046 420 V HA 0.778 4.881 4.120 -0.029 0.000 0.316 420 V C -0.591 174.961 176.094 -0.903 0.000 1.104 420 V CA -0.960 60.909 62.300 -0.718 0.000 1.006 420 V CB 2.122 33.559 31.823 -0.642 0.000 1.058 420 V HN 0.888 nan 8.190 nan 0.000 0.440 421 M N 3.162 122.209 119.600 -0.921 0.000 2.321 421 M HA 0.657 5.119 4.480 -0.029 0.000 0.315 421 M C -0.815 175.130 176.300 -0.591 0.000 1.052 421 M CA -0.619 54.217 55.300 -0.773 0.000 0.936 421 M CB 1.675 33.715 32.600 -0.933 0.000 1.639 421 M HN 0.964 nan 8.290 nan 0.000 0.433 422 R N 5.325 125.678 120.500 -0.246 0.000 2.561 422 R HA 0.688 5.011 4.340 -0.029 0.000 0.297 422 R C -1.989 174.290 176.300 -0.034 0.000 0.969 422 R CA -0.503 55.557 56.100 -0.065 0.000 0.879 422 R CB 1.427 31.804 30.300 0.129 0.000 1.178 422 R HN 0.847 nan 8.270 nan 0.000 0.445 423 I N 4.672 125.225 120.570 -0.029 0.000 2.389 423 I HA 0.294 4.447 4.170 -0.029 0.000 0.288 423 I C -0.435 175.610 176.117 -0.120 0.000 0.999 423 I CA -0.973 60.283 61.300 -0.073 0.000 1.129 423 I CB 1.968 39.956 38.000 -0.020 0.000 1.288 423 I HN 0.506 nan 8.210 nan 0.000 0.444 424 M N 6.763 126.230 119.600 -0.221 0.000 2.157 424 M HA 0.336 4.798 4.480 -0.029 0.000 0.354 424 M C -0.976 175.201 176.300 -0.205 0.000 1.170 424 M CA -0.060 55.085 55.300 -0.258 0.000 1.060 424 M CB 0.637 32.982 32.600 -0.425 0.000 1.615 424 M HN 0.589 nan 8.290 nan 0.000 0.460 425 C N 6.332 125.607 119.300 -0.041 0.000 2.170 425 C HA 0.521 4.964 4.460 -0.029 0.000 0.339 425 C C 0.475 175.557 174.990 0.153 0.000 1.056 425 C CA -0.886 58.215 59.018 0.139 0.000 1.535 425 C CB -1.310 26.549 27.740 0.198 0.000 1.785 425 C HN 0.834 nan 8.230 nan 0.000 0.440 426 R N 0.845 121.399 120.500 0.090 0.000 2.549 426 R HA 0.480 4.802 4.340 -0.029 0.000 0.259 426 R C 0.535 176.923 176.300 0.146 0.000 1.095 426 R CA -0.803 55.342 56.100 0.075 0.000 1.148 426 R CB 0.810 31.069 30.300 -0.069 0.000 1.181 426 R HN 0.603 nan 8.270 nan 0.000 0.571 427 R N 0.185 120.754 120.500 0.115 0.000 2.522 427 R HA 0.048 4.371 4.340 -0.029 0.000 0.284 427 R C 0.291 176.650 176.300 0.097 0.000 1.032 427 R CA 1.392 57.554 56.100 0.103 0.000 1.049 427 R CB 0.072 30.438 30.300 0.109 0.000 0.956 427 R HN 0.892 nan 8.270 nan 0.000 0.422 428 G N 3.412 112.221 108.800 0.015 0.000 2.179 428 G HA2 -0.253 3.690 3.960 -0.029 0.000 0.220 428 G HA3 -0.253 3.690 3.960 -0.029 0.000 0.220 428 G C -0.389 174.650 174.900 0.232 0.000 0.990 428 G CA 0.006 45.077 45.100 -0.048 0.000 0.646 428 G HN 0.576 nan 8.290 nan 0.000 0.517 429 F N 3.780 123.775 119.950 0.076 0.000 2.438 429 F HA 0.450 4.959 4.527 -0.030 0.000 0.315 429 F C 0.757 176.619 175.800 0.104 0.000 1.258 429 F CA -1.807 56.284 58.000 0.152 0.000 1.180 429 F CB 0.015 39.043 39.000 0.047 0.000 1.412 429 F HN 0.311 nan 8.300 nan 0.000 0.544 430 E N 1.580 121.790 120.200 0.018 0.000 2.408 430 E HA -0.072 4.260 4.350 -0.029 0.000 0.259 430 E C 1.262 177.726 176.600 -0.226 0.000 1.110 430 E CA -0.300 56.036 56.400 -0.106 0.000 0.929 430 E CB 0.754 30.401 29.700 -0.087 0.000 0.971 430 E HN 0.560 nan 8.360 nan 0.000 0.438 431 M N 1.786 121.248 119.600 -0.229 0.000 2.103 431 M HA -0.275 4.187 4.480 -0.029 0.000 0.255 431 M C 1.524 177.675 176.300 -0.248 0.000 1.074 431 M CA 2.673 57.791 55.300 -0.303 0.000 1.090 431 M CB -0.779 31.636 32.600 -0.308 0.000 1.325 431 M HN 0.807 nan 8.290 nan 0.000 0.403 432 D N -1.232 119.083 120.400 -0.140 0.000 2.117 432 D HA -0.207 4.416 4.640 -0.029 0.000 0.197 432 D C 1.775 178.117 176.300 0.069 0.000 0.987 432 D CA 1.271 55.239 54.000 -0.053 0.000 0.829 432 D CB -0.238 40.537 40.800 -0.042 0.000 0.961 432 D HN 0.400 nan 8.370 nan 0.000 0.460 433 F N 1.120 120.993 119.950 -0.129 0.000 2.134 433 F HA 0.040 4.551 4.527 -0.027 0.000 0.299 433 F C 2.197 177.946 175.800 -0.084 0.000 1.097 433 F CA 1.207 59.197 58.000 -0.017 0.000 1.264 433 F CB -0.986 38.027 39.000 0.020 0.000 1.001 433 F HN 0.045 nan 8.300 nan 0.000 0.479 434 A N -0.322 122.251 122.820 -0.411 0.000 1.969 434 A HA -0.187 4.115 4.320 -0.029 0.000 0.218 434 A C 2.255 179.783 177.584 -0.094 0.000 1.169 434 A CA 1.540 53.237 52.037 -0.567 0.000 0.635 434 A CB -0.816 17.757 19.000 -0.712 0.000 0.810 434 A HN 0.407 nan 8.150 nan 0.000 0.445 435 E N 0.417 120.624 120.200 0.011 0.000 2.153 435 E HA -0.157 4.176 4.350 -0.029 0.000 0.194 435 E C 1.895 178.565 176.600 0.116 0.000 0.988 435 E CA 1.020 57.493 56.400 0.122 0.000 0.811 435 E CB -0.247 29.492 29.700 0.065 0.000 0.746 435 E HN 0.673 nan 8.360 nan 0.000 0.466 436 L N 0.410 121.734 121.223 0.167 0.000 2.056 436 L HA -0.190 4.133 4.340 -0.029 0.000 0.207 436 L C 2.776 179.775 176.870 0.215 0.000 1.078 436 L CA 0.717 55.715 54.840 0.264 0.000 0.749 436 L CB -0.503 41.834 42.059 0.464 0.000 0.901 436 L HN 0.198 nan 8.230 nan 0.000 0.433 437 L N -0.009 121.207 121.223 -0.012 0.000 2.017 437 L HA -0.222 4.101 4.340 -0.029 0.000 0.208 437 L C 2.344 179.113 176.870 -0.169 0.000 1.073 437 L CA 1.640 56.204 54.840 -0.460 0.000 0.745 437 L CB -0.557 41.022 42.059 -0.800 0.000 0.894 437 L HN 0.114 nan 8.230 nan 0.000 0.432 438 L N -0.067 121.111 121.223 -0.076 0.000 2.079 438 L HA -0.209 4.114 4.340 -0.029 0.000 0.210 438 L C 2.395 179.297 176.870 0.054 0.000 1.081 438 L CA 1.856 56.672 54.840 -0.040 0.000 0.752 438 L CB -0.784 41.235 42.059 -0.067 0.000 0.896 438 L HN 0.464 nan 8.230 nan 0.000 0.433 439 E N -0.726 119.521 120.200 0.079 0.000 2.077 439 E HA -0.220 4.113 4.350 -0.029 0.000 0.193 439 E C 1.681 178.351 176.600 0.118 0.000 0.989 439 E CA 1.341 57.802 56.400 0.103 0.000 0.800 439 E CB -0.247 29.524 29.700 0.118 0.000 0.746 439 E HN 0.567 nan 8.360 nan 0.000 0.452 440 D N -0.059 120.422 120.400 0.135 0.000 2.219 440 D HA -0.130 4.493 4.640 -0.029 0.000 0.205 440 D C 1.623 177.974 176.300 0.084 0.000 0.970 440 D CA 0.713 54.794 54.000 0.136 0.000 0.851 440 D CB -0.187 40.758 40.800 0.242 0.000 0.943 440 D HN 0.188 nan 8.370 nan 0.000 0.488 441 Y N 1.855 122.128 120.300 -0.045 0.000 2.163 441 Y HA -0.133 4.400 4.550 -0.029 0.000 0.288 441 Y C 2.095 177.980 175.900 -0.025 0.000 1.136 441 Y CA 1.470 59.537 58.100 -0.056 0.000 1.147 441 Y CB 0.121 38.531 38.460 -0.082 0.000 0.987 441 Y HN -0.189 nan 8.280 nan 0.000 0.509 442 K N -0.287 120.254 120.400 0.234 0.000 2.057 442 K HA -0.177 4.126 4.320 -0.029 0.000 0.207 442 K C 2.314 178.963 176.600 0.081 0.000 1.049 442 K CA 1.219 57.600 56.287 0.156 0.000 0.931 442 K CB -0.399 32.170 32.500 0.115 0.000 0.714 442 K HN 0.372 nan 8.250 nan 0.000 0.440 443 A N 1.046 123.907 122.820 0.069 0.000 1.902 443 A HA -0.151 4.152 4.320 -0.029 0.000 0.217 443 A C 2.224 179.829 177.584 0.034 0.000 1.181 443 A CA 1.826 53.898 52.037 0.059 0.000 0.623 443 A CB -0.539 18.497 19.000 0.060 0.000 0.818 443 A HN 0.174 nan 8.150 nan 0.000 0.443 444 S N -0.045 115.632 115.700 -0.039 0.000 2.382 444 S HA -0.095 4.358 4.470 -0.029 0.000 0.228 444 S C 1.808 176.339 174.600 -0.115 0.000 1.027 444 S CA 1.421 59.559 58.200 -0.105 0.000 0.991 444 S CB -0.447 62.613 63.200 -0.234 0.000 0.823 444 S HN 0.514 nan 8.310 nan 0.000 0.469 445 L N 1.133 122.261 121.223 -0.159 0.000 2.046 445 L HA -0.106 4.217 4.340 -0.029 0.000 0.208 445 L C 2.540 179.401 176.870 -0.014 0.000 1.077 445 L CA 1.303 56.050 54.840 -0.155 0.000 0.747 445 L CB -0.450 41.575 42.059 -0.056 0.000 0.896 445 L HN 0.285 nan 8.230 nan 0.000 0.432 446 K N -0.511 119.915 120.400 0.043 0.000 2.148 446 K HA -0.238 4.065 4.320 -0.029 0.000 0.204 446 K C 2.226 178.889 176.600 0.104 0.000 1.050 446 K CA 1.257 57.588 56.287 0.073 0.000 0.942 446 K CB -0.154 32.393 32.500 0.080 0.000 0.724 446 K HN 0.156 nan 8.250 nan 0.000 0.446 447 Y N 1.083 121.385 120.300 0.004 0.000 2.220 447 Y HA -0.100 4.433 4.550 -0.028 0.000 0.291 447 Y C 1.613 177.557 175.900 0.074 0.000 1.129 447 Y CA 1.337 59.449 58.100 0.019 0.000 1.161 447 Y CB 0.062 38.466 38.460 -0.093 0.000 0.997 447 Y HN -0.026 nan 8.280 nan 0.000 0.522 448 L N -0.381 120.926 121.223 0.141 0.000 2.083 448 L HA -0.210 4.113 4.340 -0.029 0.000 0.209 448 L C 2.643 179.574 176.870 0.101 0.000 1.083 448 L CA 1.553 56.456 54.840 0.106 0.000 0.752 448 L CB -0.801 41.255 42.059 -0.004 0.000 0.899 448 L HN 0.324 nan 8.230 nan 0.000 0.433 449 S N -1.399 114.349 115.700 0.080 0.000 2.428 449 S HA -0.133 4.320 4.470 -0.029 0.000 0.230 449 S C 1.397 176.004 174.600 0.012 0.000 1.014 449 S CA 1.035 59.276 58.200 0.069 0.000 0.957 449 S CB -0.250 62.989 63.200 0.065 0.000 0.784 449 S HN 0.353 nan 8.310 nan 0.000 0.499 450 D N 0.925 121.323 120.400 -0.004 0.000 2.348 450 D HA 0.107 4.730 4.640 -0.029 0.000 0.211 450 D C -0.243 175.842 176.300 -0.358 0.000 0.998 450 D CA 0.741 54.664 54.000 -0.128 0.000 0.873 450 D CB -0.039 40.703 40.800 -0.096 0.000 0.925 450 D HN 0.589 nan 8.370 nan 0.000 0.524 451 H N -1.292 117.638 119.070 -0.235 0.000 2.380 451 H HA 0.262 4.801 4.556 -0.028 0.000 0.231 451 H C -1.932 173.361 175.328 -0.058 0.000 1.415 451 H CA -1.605 54.332 56.048 -0.185 0.000 1.433 451 H CB 1.089 30.660 29.762 -0.318 0.000 1.544 451 H HN -0.111 nan 8.280 nan 0.000 0.503 452 P HA -0.155 nan 4.420 nan 0.000 0.224 452 P C 1.028 178.366 177.300 0.065 0.000 1.142 452 P CA 1.186 64.318 63.100 0.054 0.000 0.778 452 P CB 0.340 32.051 31.700 0.018 0.000 0.764 453 K N -0.897 119.544 120.400 0.068 0.000 2.365 453 K HA 0.077 4.380 4.320 -0.029 0.000 0.197 453 K C 1.692 178.344 176.600 0.088 0.000 1.042 453 K CA 0.546 56.873 56.287 0.067 0.000 0.987 453 K CB -0.293 32.242 32.500 0.058 0.000 0.779 453 K HN 0.234 nan 8.250 nan 0.000 0.484 454 L N 1.105 122.399 121.223 0.118 0.000 2.362 454 L HA -0.104 4.219 4.340 -0.029 0.000 0.219 454 L C 1.343 178.284 176.870 0.119 0.000 1.134 454 L CA 0.490 55.404 54.840 0.124 0.000 0.807 454 L CB -0.334 41.819 42.059 0.156 0.000 0.927 454 L HN 0.275 nan 8.230 nan 0.000 0.447 455 Q N 0.971 120.843 119.800 0.120 0.000 2.244 455 Q HA 0.364 4.687 4.340 -0.029 0.000 0.276 455 Q C 0.083 176.136 176.000 0.088 0.000 1.122 455 Q CA 0.655 56.528 55.803 0.117 0.000 0.920 455 Q CB 0.303 29.099 28.738 0.097 0.000 1.186 455 Q HN 0.291 nan 8.270 nan 0.000 0.393 456 G N 0.000 108.858 108.800 0.097 0.000 5.446 456 G HA2 0.000 3.943 3.960 -0.029 0.000 0.244 456 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 456 G CA 0.000 45.144 45.100 0.074 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925