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 1pmm_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 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 1.746 122.143 120.400 -0.006 0.000 2.152 4 K HA -0.192 4.111 4.320 -0.027 0.000 0.206 4 K C 1.859 178.453 176.600 -0.010 0.000 1.048 4 K CA 2.011 58.294 56.287 -0.007 0.000 0.933 4 K CB 0.030 32.526 32.500 -0.006 0.000 0.721 4 K HN 0.304 nan 8.250 nan 0.000 0.447 5 Q N 0.304 120.096 119.800 -0.012 0.000 2.119 5 Q HA -0.111 4.212 4.340 -0.027 0.000 0.201 5 Q C 1.837 177.828 176.000 -0.016 0.000 0.972 5 Q CA 1.280 57.073 55.803 -0.017 0.000 0.847 5 Q CB 0.202 28.929 28.738 -0.018 0.000 0.903 5 Q HN 0.191 nan 8.270 nan 0.000 0.433 6 V N 0.790 120.696 119.914 -0.012 0.000 2.358 6 V HA -0.241 3.863 4.120 -0.027 0.000 0.246 6 V C 2.562 178.650 176.094 -0.010 0.000 1.047 6 V CA 2.083 64.377 62.300 -0.011 0.000 1.035 6 V CB -1.067 30.751 31.823 -0.008 0.000 0.658 6 V HN 0.672 nan 8.190 nan 0.000 0.452 7 T N -2.449 112.100 114.554 -0.009 0.000 2.821 7 T HA -0.201 4.133 4.350 -0.027 0.000 0.267 7 T C 1.580 176.275 174.700 -0.009 0.000 1.046 7 T CA 1.497 63.593 62.100 -0.007 0.000 1.139 7 T CB -0.402 68.463 68.868 -0.005 0.000 0.871 7 T HN 0.401 nan 8.240 nan 0.000 0.454 8 D N 1.095 121.489 120.400 -0.011 0.000 2.117 8 D HA -0.008 4.616 4.640 -0.027 0.000 0.198 8 D C 2.029 178.320 176.300 -0.016 0.000 0.982 8 D CA 0.693 54.684 54.000 -0.014 0.000 0.828 8 D CB -0.343 40.446 40.800 -0.018 0.000 0.967 8 D HN 0.274 nan 8.370 nan 0.000 0.464 9 L N 1.349 122.562 121.223 -0.017 0.000 2.056 9 L HA -0.097 4.227 4.340 -0.027 0.000 0.207 9 L C 2.319 179.181 176.870 -0.014 0.000 1.078 9 L CA 1.516 56.345 54.840 -0.018 0.000 0.749 9 L CB -0.467 41.581 42.059 -0.018 0.000 0.901 9 L HN -0.135 nan 8.230 nan 0.000 0.433 10 R N -1.167 119.326 120.500 -0.011 0.000 2.091 10 R HA -0.147 4.177 4.340 -0.027 0.000 0.238 10 R C 2.148 178.443 176.300 -0.008 0.000 1.136 10 R CA 1.780 57.874 56.100 -0.009 0.000 0.959 10 R CB -0.252 30.045 30.300 -0.006 0.000 0.856 10 R HN 0.413 nan 8.270 nan 0.000 0.437 11 S N 0.674 116.369 115.700 -0.008 0.000 2.383 11 S HA -0.096 4.357 4.470 -0.027 0.000 0.227 11 S C 1.529 176.123 174.600 -0.010 0.000 1.026 11 S CA 1.312 59.508 58.200 -0.007 0.000 0.981 11 S CB -0.088 63.109 63.200 -0.005 0.000 0.818 11 S HN 0.460 nan 8.310 nan 0.000 0.472 12 E N 0.582 120.774 120.200 -0.013 0.000 2.153 12 E HA -0.150 4.183 4.350 -0.027 0.000 0.194 12 E C 2.008 178.598 176.600 -0.017 0.000 0.988 12 E CA 0.876 57.266 56.400 -0.017 0.000 0.811 12 E CB -0.181 29.507 29.700 -0.020 0.000 0.746 12 E HN 0.310 nan 8.360 nan 0.000 0.466 13 L N 0.280 121.494 121.223 -0.014 0.000 2.068 13 L HA -0.055 4.268 4.340 -0.027 0.000 0.204 13 L C 1.909 178.771 176.870 -0.012 0.000 1.076 13 L CA 1.479 56.311 54.840 -0.014 0.000 0.753 13 L CB 0.001 42.053 42.059 -0.012 0.000 0.910 13 L HN 0.036 nan 8.230 nan 0.000 0.439 14 L N -0.938 120.279 121.223 -0.009 0.000 2.416 14 L HA 0.112 4.435 4.340 -0.027 0.000 0.216 14 L C 0.113 176.980 176.870 -0.004 0.000 1.098 14 L CA -0.370 54.466 54.840 -0.006 0.000 0.840 14 L CB -0.552 41.505 42.059 -0.003 0.000 0.981 14 L HN 0.133 nan 8.230 nan 0.000 0.462 15 D N 1.447 121.844 120.400 -0.006 0.000 2.472 15 D HA 0.043 4.666 4.640 -0.027 0.000 0.237 15 D C 0.629 176.925 176.300 -0.006 0.000 1.141 15 D CA 0.253 54.252 54.000 -0.002 0.000 0.875 15 D CB 0.877 41.674 40.800 -0.004 0.000 1.192 15 D HN 0.109 nan 8.370 nan 0.000 0.450 16 S N 2.059 117.763 115.700 0.008 0.000 2.596 16 S HA 0.090 4.543 4.470 -0.027 0.000 0.260 16 S C 1.303 175.885 174.600 -0.029 0.000 1.336 16 S CA -0.604 57.602 58.200 0.010 0.000 0.993 16 S CB 1.279 64.510 63.200 0.052 0.000 0.923 16 S HN 0.420 nan 8.310 nan 0.000 0.567 17 R N 0.527 120.978 120.500 -0.081 0.000 2.112 17 R HA -0.095 4.228 4.340 -0.027 0.000 0.242 17 R C 1.447 177.505 176.300 -0.404 0.000 1.137 17 R CA 2.196 58.123 56.100 -0.289 0.000 0.944 17 R CB -1.083 28.954 30.300 -0.439 0.000 0.857 17 R HN 0.785 nan 8.270 nan 0.000 0.435 18 F N -1.677 118.285 119.950 0.019 0.000 2.776 18 F HA 0.329 4.838 4.527 -0.029 0.000 0.300 18 F C 1.931 177.737 175.800 0.010 0.000 1.116 18 F CA 0.576 58.585 58.000 0.015 0.000 1.375 18 F CB 0.275 39.285 39.000 0.015 0.000 1.109 18 F HN 0.200 nan 8.300 nan 0.000 0.585 19 G N -0.140 108.736 108.800 0.126 0.000 3.088 19 G HA2 0.342 4.286 3.960 -0.027 0.000 0.217 19 G HA3 0.342 4.286 3.960 -0.027 0.000 0.217 19 G C 0.681 175.605 174.900 0.040 0.000 1.159 19 G CA 0.287 45.436 45.100 0.081 0.000 0.760 19 G HN 0.295 nan 8.290 nan 0.000 0.550 20 A N 0.366 123.195 122.820 0.015 0.000 2.445 20 A HA 0.419 4.723 4.320 -0.027 0.000 0.242 20 A C 1.465 179.051 177.584 0.003 0.000 1.075 20 A CA 0.129 52.162 52.037 -0.005 0.000 0.777 20 A CB 0.638 19.616 19.000 -0.035 0.000 1.013 20 A HN 0.259 nan 8.150 nan 0.000 0.493 21 K N 1.090 121.490 120.400 -0.000 0.000 2.097 21 K HA -0.142 4.162 4.320 -0.027 0.000 0.205 21 K C 1.944 178.545 176.600 0.000 0.000 1.050 21 K CA 1.842 58.131 56.287 0.003 0.000 0.938 21 K CB -0.175 32.324 32.500 -0.001 0.000 0.718 21 K HN 0.852 nan 8.250 nan 0.000 0.442 22 S N 0.482 116.177 115.700 -0.008 0.000 2.469 22 S HA -0.141 4.312 4.470 -0.027 0.000 0.238 22 S C 1.682 176.276 174.600 -0.010 0.000 0.998 22 S CA 0.910 59.104 58.200 -0.010 0.000 0.957 22 S CB -0.256 62.934 63.200 -0.017 0.000 0.764 22 S HN 0.440 nan 8.310 nan 0.000 0.514 23 I N 2.082 122.646 120.570 -0.010 0.000 3.904 23 I HA 0.118 4.272 4.170 -0.027 0.000 0.333 23 I C 1.516 177.652 176.117 0.032 0.000 1.361 23 I CA 0.204 61.504 61.300 0.000 0.000 1.116 23 I CB 0.120 38.105 38.000 -0.025 0.000 1.028 23 I HN 0.430 nan 8.210 nan 0.000 0.398 24 S N -1.065 114.650 115.700 0.025 0.000 2.593 24 S HA 0.079 4.533 4.470 -0.027 0.000 0.217 24 S C 0.840 175.454 174.600 0.023 0.000 0.966 24 S CA 0.148 58.367 58.200 0.031 0.000 0.914 24 S CB -0.613 62.602 63.200 0.025 0.000 0.776 24 S HN 0.461 nan 8.310 nan 0.000 0.523 25 T N -0.764 113.801 114.554 0.017 0.000 2.926 25 T HA 0.708 5.042 4.350 -0.027 0.000 0.289 25 T C -0.210 174.495 174.700 0.008 0.000 1.054 25 T CA -1.088 61.020 62.100 0.012 0.000 1.015 25 T CB 0.816 69.689 68.868 0.008 0.000 1.167 25 T HN 0.175 nan 8.240 nan 0.000 0.526 26 I N 1.690 122.262 120.570 0.004 0.000 2.529 26 I HA 0.439 4.593 4.170 -0.027 0.000 0.284 26 I C 1.199 177.309 176.117 -0.011 0.000 1.082 26 I CA -0.800 60.498 61.300 -0.002 0.000 1.406 26 I CB 0.809 38.808 38.000 -0.003 0.000 1.405 26 I HN 0.931 nan 8.210 nan 0.000 0.548 27 A N 5.070 127.879 122.820 -0.019 0.000 2.511 27 A HA 0.059 4.362 4.320 -0.027 0.000 0.242 27 A C 0.239 177.802 177.584 -0.036 0.000 1.069 27 A CA -0.181 51.837 52.037 -0.032 0.000 0.763 27 A CB 0.090 19.064 19.000 -0.043 0.000 1.001 27 A HN 0.741 nan 8.150 nan 0.000 0.498 28 E N 1.094 121.267 120.200 -0.046 0.000 2.413 28 E HA 0.214 4.547 4.350 -0.027 0.000 0.263 28 E C 0.816 177.383 176.600 -0.055 0.000 1.015 28 E CA 1.090 57.461 56.400 -0.049 0.000 0.916 28 E CB 0.384 30.044 29.700 -0.066 0.000 0.947 28 E HN 0.688 nan 8.360 nan 0.000 0.440 29 S N 2.275 117.950 115.700 -0.041 0.000 2.820 29 S HA 0.248 4.702 4.470 -0.027 0.000 0.265 29 S C 0.589 175.174 174.600 -0.026 0.000 1.043 29 S CA -0.459 57.718 58.200 -0.038 0.000 1.245 29 S CB 0.212 63.395 63.200 -0.029 0.000 1.187 29 S HN 0.455 nan 8.310 nan 0.000 0.673 30 K N 0.554 120.942 120.400 -0.019 0.000 2.403 30 K HA 0.384 4.688 4.320 -0.027 0.000 0.199 30 K C 0.340 176.945 176.600 0.009 0.000 1.199 30 K CA 0.052 56.336 56.287 -0.005 0.000 0.924 30 K CB 0.653 33.152 32.500 -0.002 0.000 1.137 30 K HN 0.117 nan 8.250 nan 0.000 0.510 31 R N 0.211 120.716 120.500 0.009 0.000 2.854 31 R HA 0.301 4.624 4.340 -0.027 0.000 0.271 31 R C -1.189 175.141 176.300 0.050 0.000 0.994 31 R CA -0.875 55.251 56.100 0.044 0.000 0.945 31 R CB 1.363 31.688 30.300 0.042 0.000 1.194 31 R HN -0.131 nan 8.270 nan 0.000 0.476 32 F N 2.839 122.775 119.950 -0.023 0.000 2.578 32 F HA 0.160 4.671 4.527 -0.027 0.000 0.376 32 F C -1.561 174.219 175.800 -0.032 0.000 1.085 32 F CA -1.175 56.810 58.000 -0.025 0.000 1.260 32 F CB 0.464 39.448 39.000 -0.027 0.000 1.095 32 F HN 0.292 nan 8.300 nan 0.000 0.573 33 P HA -0.008 nan 4.420 nan 0.000 0.267 33 P C 0.700 178.045 177.300 0.075 0.000 1.200 33 P CA 0.037 63.109 63.100 -0.047 0.000 0.772 33 P CB 0.703 32.315 31.700 -0.146 0.000 0.855 34 L N 1.781 122.993 121.223 -0.019 0.000 2.145 34 L HA 0.025 4.349 4.340 -0.027 0.000 0.201 34 L C 0.794 177.494 176.870 -0.282 0.000 1.075 34 L CA 0.999 55.739 54.840 -0.168 0.000 0.773 34 L CB 0.029 41.906 42.059 -0.303 0.000 0.936 34 L HN 0.437 nan 8.230 nan 0.000 0.451 35 H N -0.132 118.965 119.070 0.044 0.000 2.676 35 H HA 0.367 4.907 4.556 -0.028 0.000 0.352 35 H C -0.642 174.701 175.328 0.025 0.000 1.193 35 H CA -0.774 55.294 56.048 0.033 0.000 1.243 35 H CB 0.990 30.764 29.762 0.019 0.000 1.751 35 H HN 0.155 nan 8.280 nan 0.000 0.567 36 E N 1.014 121.320 120.200 0.177 0.000 2.342 36 E HA 0.408 4.742 4.350 -0.027 0.000 0.257 36 E C 0.132 176.771 176.600 0.065 0.000 1.150 36 E CA -0.477 55.977 56.400 0.090 0.000 0.926 36 E CB 1.292 31.033 29.700 0.068 0.000 1.074 36 E HN 0.437 nan 8.360 nan 0.000 0.449 37 M N -1.481 118.139 119.600 0.032 0.000 2.721 37 M HA 0.495 4.958 4.480 -0.027 0.000 0.271 37 M C -0.972 175.330 176.300 0.003 0.000 1.259 37 M CA -1.042 54.267 55.300 0.014 0.000 0.835 37 M CB 1.680 34.285 32.600 0.009 0.000 1.689 37 M HN 0.103 nan 8.290 nan 0.000 0.470 38 R N 1.946 122.442 120.500 -0.008 0.000 2.504 38 R HA -0.027 4.296 4.340 -0.027 0.000 0.291 38 R C 0.392 176.687 176.300 -0.008 0.000 0.974 38 R CA 0.597 56.689 56.100 -0.013 0.000 1.077 38 R CB 0.209 30.494 30.300 -0.025 0.000 0.926 38 R HN 0.789 nan 8.270 nan 0.000 0.407 39 D N 2.556 122.952 120.400 -0.005 0.000 2.218 39 D HA -0.228 4.395 4.640 -0.027 0.000 0.204 39 D C 0.991 177.305 176.300 0.023 0.000 0.976 39 D CA 1.470 55.474 54.000 0.006 0.000 0.853 39 D CB -0.159 40.636 40.800 -0.008 0.000 0.939 39 D HN 0.646 nan 8.370 nan 0.000 0.481 40 D N 1.079 121.478 120.400 -0.000 0.000 2.183 40 D HA -0.122 4.502 4.640 -0.027 0.000 0.203 40 D C 2.033 178.348 176.300 0.024 0.000 0.969 40 D CA 0.456 54.464 54.000 0.014 0.000 0.842 40 D CB -0.429 40.351 40.800 -0.032 0.000 0.957 40 D HN 0.259 nan 8.370 nan 0.000 0.484 41 V N 1.476 121.376 119.914 -0.023 0.000 2.379 41 V HA -0.108 3.995 4.120 -0.027 0.000 0.245 41 V C 2.933 179.011 176.094 -0.027 0.000 1.044 41 V CA 1.514 63.778 62.300 -0.060 0.000 1.036 41 V CB -0.714 31.069 31.823 -0.066 0.000 0.664 41 V HN 0.346 nan 8.190 nan 0.000 0.453 42 A N -0.169 122.653 122.820 0.005 0.000 1.883 42 A HA -0.262 4.041 4.320 -0.027 0.000 0.217 42 A C 2.123 179.720 177.584 0.021 0.000 1.186 42 A CA 2.166 54.205 52.037 0.004 0.000 0.624 42 A CB -0.745 18.264 19.000 0.015 0.000 0.822 42 A HN 0.537 nan 8.150 nan 0.000 0.444 43 F N 0.467 120.376 119.950 -0.067 0.000 2.102 43 F HA -0.182 4.335 4.527 -0.016 0.000 0.298 43 F C 2.407 178.166 175.800 -0.069 0.000 1.105 43 F CA 2.289 60.250 58.000 -0.065 0.000 1.239 43 F CB -0.421 38.544 39.000 -0.058 0.000 0.991 43 F HN 0.304 nan 8.300 nan 0.000 0.474 44 Q N 0.993 120.766 119.800 -0.046 0.000 2.061 44 Q HA -0.193 4.130 4.340 -0.027 0.000 0.204 44 Q C 2.118 178.015 176.000 -0.171 0.000 0.984 44 Q CA 2.572 58.295 55.803 -0.132 0.000 0.846 44 Q CB -0.631 28.043 28.738 -0.108 0.000 0.902 44 Q HN 0.639 nan 8.270 nan 0.000 0.421 45 I N -0.286 120.211 120.570 -0.123 0.000 2.127 45 I HA -0.308 3.846 4.170 -0.027 0.000 0.241 45 I C 2.143 178.167 176.117 -0.154 0.000 1.075 45 I CA 1.318 62.564 61.300 -0.091 0.000 1.334 45 I CB -0.352 37.609 38.000 -0.066 0.000 1.040 45 I HN 0.256 nan 8.210 nan 0.000 0.405 46 I N 0.594 121.036 120.570 -0.214 0.000 2.202 46 I HA -0.308 3.845 4.170 -0.027 0.000 0.242 46 I C 2.354 178.251 176.117 -0.367 0.000 1.091 46 I CA 1.770 62.921 61.300 -0.248 0.000 1.368 46 I CB -0.612 37.255 38.000 -0.222 0.000 1.058 46 I HN 0.327 nan 8.210 nan 0.000 0.410 47 N N 1.187 119.540 118.700 -0.577 0.000 2.061 47 N HA -0.250 4.474 4.740 -0.027 0.000 0.193 47 N C 1.476 176.597 175.510 -0.648 0.000 1.030 47 N CA 2.000 54.637 53.050 -0.688 0.000 0.856 47 N CB -0.034 37.910 38.487 -0.906 0.000 1.023 47 N HN 0.210 nan 8.380 nan 0.000 0.424 48 D N 0.123 120.282 120.400 -0.400 0.000 2.144 48 D HA -0.111 4.513 4.640 -0.027 0.000 0.200 48 D C 1.623 177.824 176.300 -0.165 0.000 0.978 48 D CA 0.826 54.693 54.000 -0.222 0.000 0.833 48 D CB -0.316 40.520 40.800 0.059 0.000 0.961 48 D HN 0.529 nan 8.370 nan 0.000 0.470 49 E N 0.419 120.522 120.200 -0.161 0.000 2.110 49 E HA -0.101 4.232 4.350 -0.027 0.000 0.193 49 E C 2.241 178.769 176.600 -0.120 0.000 0.988 49 E CA 0.370 56.711 56.400 -0.099 0.000 0.804 49 E CB -0.113 29.529 29.700 -0.097 0.000 0.745 49 E HN 0.311 nan 8.360 nan 0.000 0.458 50 L N 0.279 121.361 121.223 -0.234 0.000 2.353 50 L HA -0.173 4.150 4.340 -0.027 0.000 0.220 50 L C 1.919 178.710 176.870 -0.131 0.000 1.133 50 L CA 0.604 55.320 54.840 -0.207 0.000 0.798 50 L CB -0.410 41.487 42.059 -0.269 0.000 0.922 50 L HN 0.153 nan 8.230 nan 0.000 0.445 51 Y N -0.762 119.511 120.300 -0.045 0.000 2.483 51 Y HA -0.170 4.362 4.550 -0.031 0.000 0.291 51 Y C 2.148 178.029 175.900 -0.032 0.000 1.143 51 Y CA 0.427 58.506 58.100 -0.035 0.000 1.289 51 Y CB -0.231 38.209 38.460 -0.033 0.000 0.983 51 Y HN 0.110 nan 8.280 nan 0.000 0.556 52 L N -0.127 121.154 121.223 0.097 0.000 2.552 52 L HA -0.032 4.291 4.340 -0.027 0.000 0.227 52 L C 0.127 177.012 176.870 0.026 0.000 1.146 52 L CA 0.890 55.759 54.840 0.049 0.000 0.858 52 L CB -0.947 41.126 42.059 0.023 0.000 0.969 52 L HN 0.096 nan 8.230 nan 0.000 0.451 53 D N -0.164 120.249 120.400 0.022 0.000 2.329 53 D HA 0.288 4.911 4.640 -0.027 0.000 0.246 53 D C 0.636 176.951 176.300 0.025 0.000 1.111 53 D CA 0.063 54.069 54.000 0.011 0.000 0.941 53 D CB 1.430 42.228 40.800 -0.003 0.000 1.169 53 D HN 0.058 nan 8.370 nan 0.000 0.441 54 G N 0.808 109.619 108.800 0.018 0.000 2.483 54 G HA2 0.011 3.954 3.960 -0.027 0.000 0.248 54 G HA3 0.011 3.954 3.960 -0.027 0.000 0.248 54 G C 0.415 175.331 174.900 0.028 0.000 1.248 54 G CA -0.468 44.644 45.100 0.020 0.000 0.838 54 G HN 0.417 nan 8.290 nan 0.000 0.566 55 N N 1.501 120.214 118.700 0.022 0.000 2.434 55 N HA 0.070 4.794 4.740 -0.027 0.000 0.268 55 N C 1.485 177.028 175.510 0.056 0.000 1.256 55 N CA 0.319 53.391 53.050 0.037 0.000 0.914 55 N CB 1.221 39.714 38.487 0.011 0.000 1.088 55 N HN 0.437 nan 8.380 nan 0.000 0.478 56 A N 6.072 128.933 122.820 0.069 0.000 1.940 56 A HA -0.170 4.133 4.320 -0.027 0.000 0.219 56 A C 2.061 179.716 177.584 0.118 0.000 1.176 56 A CA 1.021 53.104 52.037 0.077 0.000 0.631 56 A CB -0.130 18.913 19.000 0.072 0.000 0.814 56 A HN 0.718 nan 8.150 nan 0.000 0.446 57 R N -0.251 120.351 120.500 0.171 0.000 2.148 57 R HA -0.072 4.251 4.340 -0.027 0.000 0.227 57 R C 1.563 178.060 176.300 0.328 0.000 1.103 57 R CA 1.319 57.592 56.100 0.289 0.000 0.983 57 R CB -0.516 29.984 30.300 0.333 0.000 0.874 57 R HN 0.738 nan 8.270 nan 0.000 0.451 58 Q N 0.369 120.280 119.800 0.184 0.000 2.319 58 Q HA 0.047 4.371 4.340 -0.027 0.000 0.202 58 Q C -0.069 176.024 176.000 0.154 0.000 0.896 58 Q CA -0.285 55.590 55.803 0.119 0.000 0.942 58 Q CB 0.206 28.829 28.738 -0.192 0.000 1.083 58 Q HN 0.066 nan 8.270 nan 0.000 0.510 59 N N 1.293 120.044 118.700 0.085 0.000 2.415 59 N HA 0.046 4.769 4.740 -0.027 0.000 0.250 59 N C -0.077 175.425 175.510 -0.013 0.000 1.127 59 N CA 0.136 53.217 53.050 0.051 0.000 0.945 59 N CB 0.458 38.968 38.487 0.039 0.000 1.196 59 N HN 0.194 nan 8.380 nan 0.000 0.499 60 L N 2.145 123.346 121.223 -0.036 0.000 2.653 60 L HA 0.278 4.602 4.340 -0.027 0.000 0.231 60 L C 1.566 178.394 176.870 -0.070 0.000 1.153 60 L CA -0.094 54.651 54.840 -0.158 0.000 0.933 60 L CB -0.035 41.870 42.059 -0.256 0.000 1.175 60 L HN 0.494 nan 8.230 nan 0.000 0.473 61 A N -0.774 122.050 122.820 0.007 0.000 1.973 61 A HA 0.043 4.346 4.320 -0.027 0.000 0.210 61 A C 1.360 179.024 177.584 0.134 0.000 1.200 61 A CA 0.471 52.551 52.037 0.071 0.000 0.707 61 A CB 0.023 19.067 19.000 0.074 0.000 0.862 61 A HN 0.252 nan 8.150 nan 0.000 0.461 62 T N -1.617 112.994 114.554 0.094 0.000 2.898 62 T HA 0.358 4.691 4.350 -0.027 0.000 0.301 62 T C 0.204 175.031 174.700 0.212 0.000 1.049 62 T CA -0.081 62.112 62.100 0.155 0.000 1.095 62 T CB 0.074 68.975 68.868 0.054 0.000 0.976 62 T HN 0.169 nan 8.240 nan 0.000 0.539 63 F N 1.194 121.094 119.950 -0.082 0.000 2.731 63 F HA 0.328 4.838 4.527 -0.028 0.000 0.298 63 F C 1.435 177.123 175.800 -0.187 0.000 1.106 63 F CA -0.831 57.099 58.000 -0.117 0.000 1.329 63 F CB -0.224 38.760 39.000 -0.027 0.000 1.100 63 F HN 0.449 nan 8.300 nan 0.000 0.592 64 C N 1.385 120.719 119.300 0.056 0.000 2.534 64 C HA 0.298 4.742 4.460 -0.027 0.000 0.385 64 C C 0.639 175.601 174.990 -0.046 0.000 1.264 64 C CA -1.204 57.800 59.018 -0.024 0.000 2.342 64 C CB 0.284 27.950 27.740 -0.124 0.000 2.564 64 C HN 0.172 nan 8.230 nan 0.000 0.603 65 Q N 1.549 121.334 119.800 -0.025 0.000 2.283 65 Q HA 0.065 4.388 4.340 -0.027 0.000 0.301 65 Q C 1.072 177.091 176.000 0.032 0.000 1.063 65 Q CA 0.779 56.590 55.803 0.013 0.000 0.952 65 Q CB 0.407 29.167 28.738 0.036 0.000 1.166 65 Q HN 0.985 nan 8.270 nan 0.000 0.381 66 T N -1.361 113.252 114.554 0.098 0.000 3.132 66 T HA 0.356 4.690 4.350 -0.027 0.000 0.274 66 T C -0.218 174.631 174.700 0.249 0.000 1.011 66 T CA -0.546 61.631 62.100 0.130 0.000 0.899 66 T CB 0.105 69.049 68.868 0.126 0.000 1.089 66 T HN 0.537 nan 8.240 nan 0.000 0.543 67 W N 1.327 122.651 121.300 0.040 0.000 3.372 67 W HA 0.557 5.203 4.660 -0.023 0.000 0.315 67 W C -2.293 174.260 176.519 0.057 0.000 1.223 67 W CA -0.608 56.778 57.345 0.068 0.000 1.202 67 W CB 1.501 31.002 29.460 0.069 0.000 1.367 67 W HN -0.048 nan 8.180 nan 0.000 0.531 68 D N 3.466 123.395 120.400 -0.784 0.000 2.732 68 D HA 0.136 4.759 4.640 -0.027 0.000 0.229 68 D C -0.709 174.807 176.300 -1.307 0.000 1.152 68 D CA -0.385 53.176 54.000 -0.731 0.000 0.854 68 D CB 2.141 42.632 40.800 -0.515 0.000 1.590 68 D HN 0.426 nan 8.370 nan 0.000 0.468 69 D N -0.444 119.453 120.400 -0.839 0.000 2.371 69 D HA -0.045 4.578 4.640 -0.027 0.000 0.242 69 D C 0.918 177.090 176.300 -0.212 0.000 1.218 69 D CA -0.236 53.441 54.000 -0.538 0.000 0.945 69 D CB 1.168 41.982 40.800 0.024 0.000 1.137 69 D HN 0.479 nan 8.370 nan 0.000 0.464 70 E N 0.003 120.133 120.200 -0.115 0.000 2.160 70 E HA -0.277 4.056 4.350 -0.027 0.000 0.195 70 E C 1.136 177.682 176.600 -0.090 0.000 0.991 70 E CA 1.113 57.462 56.400 -0.084 0.000 0.810 70 E CB 0.021 29.683 29.700 -0.063 0.000 0.742 70 E HN 0.382 nan 8.360 nan 0.000 0.466 71 N N 0.003 118.609 118.700 -0.158 0.000 2.244 71 N HA -0.116 4.607 4.740 -0.027 0.000 0.183 71 N C 1.791 177.052 175.510 -0.415 0.000 1.016 71 N CA 0.930 53.786 53.050 -0.324 0.000 0.866 71 N CB -0.096 38.064 38.487 -0.545 0.000 0.980 71 N HN 0.082 nan 8.380 nan 0.000 0.430 72 V N 1.282 120.974 119.914 -0.370 0.000 2.453 72 V HA -0.173 3.930 4.120 -0.027 0.000 0.247 72 V C 2.107 178.052 176.094 -0.247 0.000 1.048 72 V CA 1.282 63.394 62.300 -0.313 0.000 1.049 72 V CB -0.549 31.127 31.823 -0.245 0.000 0.672 72 V HN 0.406 nan 8.190 nan 0.000 0.457 73 H N 0.495 119.427 119.070 -0.230 0.000 2.352 73 H HA -0.140 4.403 4.556 -0.022 0.000 0.299 73 H C 2.397 177.640 175.328 -0.143 0.000 1.097 73 H CA 1.752 57.694 56.048 -0.177 0.000 1.311 73 H CB 0.130 29.785 29.762 -0.179 0.000 1.377 73 H HN 0.443 nan 8.280 nan 0.000 0.504 74 K N 0.427 120.805 120.400 -0.036 0.000 2.025 74 K HA -0.069 4.234 4.320 -0.027 0.000 0.207 74 K C 2.448 179.001 176.600 -0.079 0.000 1.049 74 K CA 0.730 56.982 56.287 -0.059 0.000 0.933 74 K CB -0.054 32.400 32.500 -0.077 0.000 0.714 74 K HN 0.132 nan 8.250 nan 0.000 0.438 75 L N 0.553 121.701 121.223 -0.125 0.000 2.083 75 L HA -0.186 4.138 4.340 -0.027 0.000 0.209 75 L C 2.582 179.406 176.870 -0.077 0.000 1.083 75 L CA 0.813 55.593 54.840 -0.100 0.000 0.752 75 L CB -0.333 41.646 42.059 -0.133 0.000 0.899 75 L HN 0.262 nan 8.230 nan 0.000 0.433 76 M N -0.613 118.927 119.600 -0.101 0.000 2.099 76 M HA -0.223 4.240 4.480 -0.027 0.000 0.262 76 M C 1.951 178.213 176.300 -0.064 0.000 1.067 76 M CA 1.729 56.973 55.300 -0.092 0.000 1.124 76 M CB -1.063 31.454 32.600 -0.139 0.000 1.353 76 M HN 0.214 nan 8.290 nan 0.000 0.410 77 D N 0.360 120.729 120.400 -0.052 0.000 2.144 77 D HA -0.114 4.510 4.640 -0.027 0.000 0.199 77 D C 2.085 178.369 176.300 -0.027 0.000 0.984 77 D CA 0.987 54.968 54.000 -0.032 0.000 0.834 77 D CB 0.034 40.822 40.800 -0.020 0.000 0.955 77 D HN 0.287 nan 8.370 nan 0.000 0.465 78 L N -0.372 120.833 121.223 -0.028 0.000 2.217 78 L HA -0.026 4.298 4.340 -0.027 0.000 0.211 78 L C 1.806 178.668 176.870 -0.013 0.000 1.107 78 L CA 0.816 55.647 54.840 -0.016 0.000 0.783 78 L CB -0.012 42.039 42.059 -0.013 0.000 0.919 78 L HN -0.011 nan 8.230 nan 0.000 0.442 79 S N -0.721 114.963 115.700 -0.027 0.000 2.540 79 S HA 0.117 4.571 4.470 -0.027 0.000 0.218 79 S C 1.694 176.261 174.600 -0.056 0.000 0.977 79 S CA -0.240 57.937 58.200 -0.038 0.000 0.918 79 S CB 0.159 63.339 63.200 -0.035 0.000 0.806 79 S HN 0.299 nan 8.310 nan 0.000 0.496 80 I N 2.233 122.776 120.570 -0.044 0.000 2.381 80 I HA -0.277 3.876 4.170 -0.027 0.000 0.255 80 I C 0.657 176.744 176.117 -0.050 0.000 1.140 80 I CA 1.350 62.623 61.300 -0.044 0.000 1.404 80 I CB -0.041 37.941 38.000 -0.030 0.000 1.075 80 I HN 0.321 nan 8.210 nan 0.000 0.433 81 N N -0.278 118.390 118.700 -0.054 0.000 2.187 81 N HA 0.130 4.853 4.740 -0.027 0.000 0.212 81 N C -0.459 174.951 175.510 -0.166 0.000 1.152 81 N CA -0.249 52.765 53.050 -0.059 0.000 0.872 81 N CB 0.513 39.000 38.487 0.000 0.000 1.025 81 N HN 0.138 nan 8.380 nan 0.000 0.514 82 K N 1.384 121.625 120.400 -0.265 0.000 2.276 82 K HA 0.162 4.465 4.320 -0.027 0.000 0.285 82 K C -0.675 175.559 176.600 -0.611 0.000 1.062 82 K CA -0.482 55.411 56.287 -0.656 0.000 0.918 82 K CB 0.646 32.918 32.500 -0.381 0.000 1.055 82 K HN -0.005 nan 8.250 nan 0.000 0.477 83 N N 2.809 120.957 118.700 -0.920 0.000 2.406 83 N HA -0.016 4.707 4.740 -0.027 0.000 0.251 83 N C 0.322 175.718 175.510 -0.190 0.000 1.069 83 N CA -0.274 52.567 53.050 -0.349 0.000 0.947 83 N CB 0.417 38.822 38.487 -0.136 0.000 1.111 83 N HN 0.672 nan 8.380 nan 0.000 0.497 84 W N 4.886 126.047 121.300 -0.231 0.000 2.331 84 W HA -0.169 4.473 4.660 -0.029 0.000 0.291 84 W C 1.531 177.951 176.519 -0.165 0.000 1.214 84 W CA 0.733 57.976 57.345 -0.169 0.000 1.228 84 W CB 0.002 29.367 29.460 -0.157 0.000 1.135 84 W HN 0.618 nan 8.180 nan 0.000 0.537 85 I N 0.508 121.052 120.570 -0.043 0.000 2.761 85 I HA -0.105 4.048 4.170 -0.027 0.000 0.261 85 I C 0.349 176.263 176.117 -0.337 0.000 1.198 85 I CA 1.130 62.236 61.300 -0.323 0.000 1.482 85 I CB -0.437 37.172 38.000 -0.651 0.000 1.100 85 I HN -0.244 nan 8.210 nan 0.000 0.445 86 D N 1.046 121.365 120.400 -0.134 0.000 2.558 86 D HA 0.032 4.655 4.640 -0.027 0.000 0.221 86 D C 1.312 177.629 176.300 0.029 0.000 1.143 86 D CA 0.024 54.034 54.000 0.016 0.000 1.010 86 D CB 0.745 41.674 40.800 0.215 0.000 1.068 86 D HN 0.055 nan 8.370 nan 0.000 0.511 87 K N 0.599 120.948 120.400 -0.085 0.000 2.152 87 K HA -0.170 4.134 4.320 -0.027 0.000 0.206 87 K C 1.754 178.452 176.600 0.163 0.000 1.048 87 K CA 0.892 57.145 56.287 -0.056 0.000 0.933 87 K CB 0.177 32.555 32.500 -0.203 0.000 0.721 87 K HN 0.141 nan 8.250 nan 0.000 0.447 88 E N 0.545 120.814 120.200 0.115 0.000 2.170 88 E HA -0.061 4.272 4.350 -0.027 0.000 0.191 88 E C 1.180 177.764 176.600 -0.026 0.000 0.981 88 E CA 0.972 57.415 56.400 0.072 0.000 0.830 88 E CB 0.219 29.945 29.700 0.044 0.000 0.775 88 E HN 0.360 nan 8.360 nan 0.000 0.470 89 E N -1.247 118.909 120.200 -0.073 0.000 2.170 89 E HA -0.060 4.274 4.350 -0.027 0.000 0.191 89 E C -0.184 176.063 176.600 -0.587 0.000 0.981 89 E CA 0.521 56.731 56.400 -0.318 0.000 0.830 89 E CB 0.235 29.728 29.700 -0.344 0.000 0.775 89 E HN 0.280 nan 8.360 nan 0.000 0.470 90 Y N 0.266 120.564 120.300 -0.003 0.000 2.511 90 Y HA 0.198 4.732 4.550 -0.028 0.000 0.356 90 Y C -1.859 174.048 175.900 0.012 0.000 1.002 90 Y CA -2.039 56.058 58.100 -0.005 0.000 1.127 90 Y CB 0.950 39.395 38.460 -0.024 0.000 1.137 90 Y HN 0.028 nan 8.280 nan 0.000 0.652 91 P HA -0.209 nan 4.420 nan 0.000 0.220 91 P C 1.319 178.727 177.300 0.181 0.000 1.148 91 P CA 1.335 64.558 63.100 0.205 0.000 0.803 91 P CB 0.713 32.447 31.700 0.057 0.000 0.782 92 Q N 0.166 120.029 119.800 0.107 0.000 2.269 92 Q HA 0.037 4.360 4.340 -0.027 0.000 0.201 92 Q C 2.347 178.381 176.000 0.058 0.000 0.946 92 Q CA 1.276 57.126 55.803 0.078 0.000 0.877 92 Q CB -0.912 27.862 28.738 0.061 0.000 0.963 92 Q HN 0.059 nan 8.270 nan 0.000 0.472 93 S N -0.013 115.731 115.700 0.073 0.000 2.383 93 S HA -0.091 4.363 4.470 -0.027 0.000 0.227 93 S C 1.834 176.416 174.600 -0.031 0.000 1.026 93 S CA 0.933 59.155 58.200 0.037 0.000 0.981 93 S CB -0.399 62.829 63.200 0.048 0.000 0.818 93 S HN 0.578 nan 8.310 nan 0.000 0.472 94 A N 1.524 124.307 122.820 -0.063 0.000 1.902 94 A HA 0.098 4.402 4.320 -0.027 0.000 0.217 94 A C 2.341 179.847 177.584 -0.129 0.000 1.181 94 A CA 1.713 53.627 52.037 -0.207 0.000 0.623 94 A CB -1.061 17.769 19.000 -0.284 0.000 0.818 94 A HN 0.512 nan 8.150 nan 0.000 0.443 95 A N -0.066 122.758 122.820 0.007 0.000 1.902 95 A HA -0.076 4.227 4.320 -0.027 0.000 0.217 95 A C 2.122 179.665 177.584 -0.070 0.000 1.181 95 A CA 1.490 53.542 52.037 0.025 0.000 0.623 95 A CB -0.607 18.443 19.000 0.083 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 I N -0.102 120.398 120.570 -0.117 0.000 2.208 96 I HA -0.265 3.889 4.170 -0.027 0.000 0.245 96 I C 2.410 178.429 176.117 -0.164 0.000 1.097 96 I CA 1.846 62.971 61.300 -0.292 0.000 1.363 96 I CB -0.377 37.481 38.000 -0.236 0.000 1.051 96 I HN 0.493 nan 8.210 nan 0.000 0.413 97 D N 1.257 121.659 120.400 0.003 0.000 2.123 97 D HA -0.191 4.433 4.640 -0.027 0.000 0.196 97 D C 2.285 178.695 176.300 0.183 0.000 0.992 97 D CA 1.363 55.478 54.000 0.191 0.000 0.833 97 D CB 0.065 40.984 40.800 0.199 0.000 0.954 97 D HN 0.319 nan 8.370 nan 0.000 0.455 98 L N 0.218 121.473 121.223 0.053 0.000 2.141 98 L HA -0.089 4.234 4.340 -0.027 0.000 0.209 98 L C 2.898 179.793 176.870 0.042 0.000 1.094 98 L CA 0.710 55.582 54.840 0.053 0.000 0.763 98 L CB -0.230 41.827 42.059 -0.004 0.000 0.908 98 L HN -0.035 nan 8.230 nan 0.000 0.437 99 R N -0.990 119.504 120.500 -0.010 0.000 2.075 99 R HA -0.123 4.201 4.340 -0.027 0.000 0.232 99 R C 2.416 178.754 176.300 0.064 0.000 1.126 99 R CA 1.566 57.664 56.100 -0.002 0.000 0.963 99 R CB -0.710 29.520 30.300 -0.116 0.000 0.858 99 R HN 0.381 nan 8.270 nan 0.000 0.435 100 C N 0.266 119.620 119.300 0.090 0.000 2.429 100 C HA -0.065 4.379 4.460 -0.027 0.000 0.277 100 C C 2.741 177.619 174.990 -0.187 0.000 1.262 100 C CA 0.411 59.480 59.018 0.085 0.000 1.733 100 C CB -0.673 27.114 27.740 0.079 0.000 2.010 100 C HN 0.288 nan 8.230 nan 0.000 0.483 101 V N 1.955 121.834 119.914 -0.058 0.000 2.287 101 V HA -0.248 3.855 4.120 -0.027 0.000 0.248 101 V C 2.254 178.300 176.094 -0.080 0.000 1.053 101 V CA 2.235 64.522 62.300 -0.022 0.000 1.027 101 V CB -0.713 31.217 31.823 0.179 0.000 0.646 101 V HN 0.530 nan 8.190 nan 0.000 0.447 102 N N -0.051 118.627 118.700 -0.038 0.000 2.069 102 N HA -0.156 4.568 4.740 -0.027 0.000 0.191 102 N C 1.807 177.240 175.510 -0.128 0.000 1.031 102 N CA 1.824 54.841 53.050 -0.056 0.000 0.852 102 N CB -0.411 38.065 38.487 -0.018 0.000 1.018 102 N HN 0.451 nan 8.380 nan 0.000 0.423 103 M N -0.105 119.413 119.600 -0.136 0.000 2.159 103 M HA -0.088 4.376 4.480 -0.027 0.000 0.263 103 M C 2.043 178.084 176.300 -0.432 0.000 1.063 103 M CA 0.967 56.124 55.300 -0.237 0.000 1.110 103 M CB -0.170 32.322 32.600 -0.180 0.000 1.374 103 M HN -0.090 nan 8.290 nan 0.000 0.411 104 V N 0.319 119.923 119.914 -0.515 0.000 2.379 104 V HA -0.194 3.910 4.120 -0.027 0.000 0.245 104 V C 2.659 178.259 176.094 -0.823 0.000 1.044 104 V CA 1.877 63.676 62.300 -0.834 0.000 1.036 104 V CB -1.158 30.086 31.823 -0.966 0.000 0.664 104 V HN 0.501 nan 8.190 nan 0.000 0.453 105 A N 0.319 122.892 122.820 -0.412 0.000 1.902 105 A HA -0.315 3.988 4.320 -0.027 0.000 0.217 105 A C 2.042 179.547 177.584 -0.132 0.000 1.181 105 A CA 2.291 54.241 52.037 -0.145 0.000 0.623 105 A CB -0.719 18.241 19.000 -0.066 0.000 0.818 105 A HN 0.626 nan 8.150 nan 0.000 0.443 106 D N -0.790 119.483 120.400 -0.212 0.000 2.144 106 D HA -0.140 4.483 4.640 -0.027 0.000 0.200 106 D C 1.740 177.858 176.300 -0.303 0.000 0.978 106 D CA 1.174 55.048 54.000 -0.210 0.000 0.833 106 D CB -0.184 40.500 40.800 -0.193 0.000 0.961 106 D HN 0.244 nan 8.370 nan 0.000 0.470 107 L N -0.330 120.657 121.223 -0.393 0.000 2.127 107 L HA -0.076 4.247 4.340 -0.027 0.000 0.211 107 L C 0.963 177.708 176.870 -0.208 0.000 1.089 107 L CA 1.229 55.820 54.840 -0.415 0.000 0.757 107 L CB -0.372 41.339 42.059 -0.580 0.000 0.899 107 L HN 0.256 nan 8.230 nan 0.000 0.434 108 W N -0.397 120.763 121.300 -0.232 0.000 3.325 108 W HA 0.249 4.892 4.660 -0.027 0.000 0.370 108 W C 0.517 177.012 176.519 -0.039 0.000 1.169 108 W CA -0.217 56.988 57.345 -0.233 0.000 1.874 108 W CB -1.507 27.806 29.460 -0.245 0.000 1.076 108 W HN 0.425 nan 8.180 nan 0.000 0.684 109 H N -1.331 117.782 119.070 0.071 0.000 2.820 109 H HA -0.111 4.428 4.556 -0.027 0.000 0.295 109 H C 0.954 176.342 175.328 0.099 0.000 1.187 109 H CA 0.524 56.589 56.048 0.029 0.000 1.144 109 H CB -1.527 28.199 29.762 -0.059 0.000 1.354 109 H HN 0.088 nan 8.280 nan 0.000 0.395 110 A N 0.517 123.443 122.820 0.176 0.000 2.445 110 A HA 0.413 4.717 4.320 -0.027 0.000 0.242 110 A C -1.628 175.889 177.584 -0.112 0.000 1.075 110 A CA -0.988 50.962 52.037 -0.145 0.000 0.777 110 A CB 0.255 19.059 19.000 -0.326 0.000 1.013 110 A HN 0.148 nan 8.150 nan 0.000 0.493 111 P HA 0.215 nan 4.420 nan 0.000 0.264 111 P C -0.123 177.131 177.300 -0.076 0.000 1.193 111 P CA 0.550 63.601 63.100 -0.081 0.000 0.763 111 P CB 0.493 32.142 31.700 -0.084 0.000 0.810 112 A N 6.208 128.999 122.820 -0.048 0.000 2.548 112 A HA 0.205 4.508 4.320 -0.027 0.000 0.247 112 A C -1.603 175.958 177.584 -0.038 0.000 1.067 112 A CA -0.706 51.305 52.037 -0.042 0.000 0.757 112 A CB -1.037 17.945 19.000 -0.030 0.000 0.996 112 A HN 0.431 nan 8.150 nan 0.000 0.504 113 P HA 0.155 nan 4.420 nan 0.000 0.276 113 P C 0.258 177.548 177.300 -0.016 0.000 1.253 113 P CA -0.235 62.850 63.100 -0.025 0.000 0.766 113 P CB 1.049 32.738 31.700 -0.017 0.000 0.845 114 K N 2.664 123.056 120.400 -0.014 0.000 2.103 114 K HA -0.153 4.150 4.320 -0.027 0.000 0.207 114 K C 1.341 177.938 176.600 -0.005 0.000 1.048 114 K CA 1.723 58.005 56.287 -0.010 0.000 0.930 114 K CB -0.153 32.341 32.500 -0.010 0.000 0.716 114 K HN 0.548 nan 8.250 nan 0.000 0.444 115 N N -0.341 118.357 118.700 -0.003 0.000 2.383 115 N HA -0.006 4.718 4.740 -0.027 0.000 0.192 115 N C 0.893 176.407 175.510 0.007 0.000 1.141 115 N CA 0.916 53.967 53.050 0.002 0.000 0.851 115 N CB 0.454 38.943 38.487 0.003 0.000 0.976 115 N HN 0.237 nan 8.380 nan 0.000 0.465 116 G N -0.772 108.030 108.800 0.003 0.000 2.179 116 G HA2 -0.307 3.637 3.960 -0.027 0.000 0.260 116 G HA3 -0.307 3.637 3.960 -0.027 0.000 0.260 116 G C -0.247 174.659 174.900 0.011 0.000 0.977 116 G CA 0.480 45.584 45.100 0.006 0.000 0.641 116 G HN 0.683 nan 8.290 nan 0.000 0.533 117 Q N 0.299 120.107 119.800 0.013 0.000 2.303 117 Q HA 0.758 5.082 4.340 -0.027 0.000 0.267 117 Q C 0.163 176.178 176.000 0.024 0.000 1.011 117 Q CA 0.355 56.171 55.803 0.022 0.000 0.740 117 Q CB 1.234 29.990 28.738 0.030 0.000 1.250 117 Q HN 1.158 nan 8.270 nan 0.000 0.458 118 A N 2.796 125.632 122.820 0.026 0.000 2.406 118 A HA 0.444 4.747 4.320 -0.027 0.000 0.243 118 A C -0.443 177.196 177.584 0.091 0.000 1.082 118 A CA -0.357 51.700 52.037 0.034 0.000 0.786 118 A CB 0.510 19.520 19.000 0.017 0.000 1.029 118 A HN 0.592 nan 8.150 nan 0.000 0.495 119 V N 2.035 122.020 119.914 0.118 0.000 2.389 119 V HA 0.612 4.716 4.120 -0.027 0.000 0.264 119 V C 0.854 177.196 176.094 0.413 0.000 1.049 119 V CA 0.986 63.408 62.300 0.205 0.000 0.932 119 V CB -0.182 31.743 31.823 0.171 0.000 1.011 119 V HN 1.455 nan 8.190 nan 0.000 0.475 120 G N 3.121 112.198 108.800 0.461 0.000 2.322 120 G HA2 0.564 4.508 3.960 -0.027 0.000 0.295 120 G HA3 0.564 4.508 3.960 -0.027 0.000 0.295 120 G C -1.059 174.176 174.900 0.558 0.000 1.369 120 G CA 0.070 45.552 45.100 0.637 0.000 0.821 120 G HN 0.698 nan 8.290 nan 0.000 0.536 121 T N -0.671 114.239 114.554 0.594 0.000 2.853 121 T HA 0.515 4.849 4.350 -0.027 0.000 0.311 121 T C -1.058 173.900 174.700 0.430 0.000 1.307 121 T CA -0.650 61.762 62.100 0.521 0.000 1.019 121 T CB 1.718 70.874 68.868 0.481 0.000 1.264 121 T HN 0.795 nan 8.240 nan 0.000 0.497 122 N N 1.124 119.988 118.700 0.272 0.000 2.493 122 N HA 0.555 5.279 4.740 -0.027 0.000 0.275 122 N C -0.410 174.811 175.510 -0.480 0.000 1.186 122 N CA 0.031 52.830 53.050 -0.417 0.000 0.978 122 N CB 1.424 39.606 38.487 -0.509 0.000 1.184 122 N HN 0.887 nan 8.380 nan 0.000 0.487 123 T N -0.718 113.449 114.554 -0.645 0.000 2.812 123 T HA 0.354 4.687 4.350 -0.027 0.000 0.294 123 T C 1.333 175.716 174.700 -0.529 0.000 1.159 123 T CA -0.784 61.003 62.100 -0.521 0.000 1.008 123 T CB 0.717 69.404 68.868 -0.302 0.000 1.289 123 T HN 0.248 nan 8.240 nan 0.000 0.514 124 I N 0.819 121.160 120.570 -0.382 0.000 2.439 124 I HA 0.243 4.397 4.170 -0.027 0.000 0.251 124 I C 1.437 177.452 176.117 -0.171 0.000 1.139 124 I CA 1.652 62.791 61.300 -0.269 0.000 1.438 124 I CB -1.100 36.795 38.000 -0.175 0.000 1.085 124 I HN 1.019 nan 8.210 nan 0.000 0.427 125 G N -1.635 107.055 108.800 -0.183 0.000 2.489 125 G HA2 0.209 4.153 3.960 -0.027 0.000 0.305 125 G HA3 0.209 4.153 3.960 -0.027 0.000 0.305 125 G C 0.189 175.014 174.900 -0.125 0.000 1.311 125 G CA 0.070 45.081 45.100 -0.150 0.000 0.813 125 G HN -0.149 nan 8.290 nan 0.000 0.480 126 S N -0.531 115.134 115.700 -0.059 0.000 2.423 126 S HA -0.082 4.372 4.470 -0.027 0.000 0.231 126 S C 2.551 177.092 174.600 -0.098 0.000 1.014 126 S CA 1.800 59.985 58.200 -0.026 0.000 0.965 126 S CB -0.193 63.031 63.200 0.040 0.000 0.785 126 S HN 0.666 nan 8.310 nan 0.000 0.495 127 S N 1.352 116.992 115.700 -0.100 0.000 2.353 127 S HA -0.199 4.254 4.470 -0.027 0.000 0.222 127 S C 1.952 176.456 174.600 -0.160 0.000 1.035 127 S CA 1.773 59.882 58.200 -0.152 0.000 1.025 127 S CB -0.393 62.760 63.200 -0.078 0.000 0.902 127 S HN 0.681 nan 8.310 nan 0.000 0.440 128 E N 0.276 120.408 120.200 -0.112 0.000 2.077 128 E HA -0.097 4.236 4.350 -0.027 0.000 0.193 128 E C 2.101 178.602 176.600 -0.165 0.000 0.989 128 E CA 1.012 57.344 56.400 -0.113 0.000 0.800 128 E CB -0.444 29.184 29.700 -0.119 0.000 0.746 128 E HN 0.577 nan 8.360 nan 0.000 0.452 129 A N 0.588 123.319 122.820 -0.147 0.000 1.908 129 A HA -0.211 4.092 4.320 -0.027 0.000 0.218 129 A C 2.476 179.954 177.584 -0.176 0.000 1.181 129 A CA 1.519 53.489 52.037 -0.110 0.000 0.627 129 A CB -0.987 18.002 19.000 -0.018 0.000 0.818 129 A HN 0.546 nan 8.150 nan 0.000 0.445 130 C N -0.684 118.448 119.300 -0.280 0.000 2.440 130 C HA -0.078 4.365 4.460 -0.027 0.000 0.278 130 C C 2.895 177.431 174.990 -0.756 0.000 1.295 130 C CA 1.239 59.912 59.018 -0.575 0.000 1.738 130 C CB -0.991 26.157 27.740 -0.987 0.000 1.987 130 C HN 0.585 nan 8.230 nan 0.000 0.492 131 M N 0.320 119.608 119.600 -0.520 0.000 2.175 131 M HA -0.033 4.430 4.480 -0.027 0.000 0.264 131 M C 2.050 178.119 176.300 -0.384 0.000 1.063 131 M CA 1.520 56.565 55.300 -0.426 0.000 1.119 131 M CB -1.284 31.248 32.600 -0.113 0.000 1.377 131 M HN 0.379 nan 8.290 nan 0.000 0.415 132 L N -0.395 120.663 121.223 -0.275 0.000 2.027 132 L HA -0.089 4.234 4.340 -0.027 0.000 0.206 132 L C 2.725 179.738 176.870 0.238 0.000 1.074 132 L CA 1.366 56.110 54.840 -0.159 0.000 0.745 132 L CB -1.399 40.488 42.059 -0.286 0.000 0.898 132 L HN 0.362 nan 8.230 nan 0.000 0.433 133 G N -0.298 108.496 108.800 -0.010 0.000 2.422 133 G HA2 -0.181 3.762 3.960 -0.027 0.000 0.218 133 G HA3 -0.181 3.762 3.960 -0.027 0.000 0.218 133 G C 1.570 176.399 174.900 -0.118 0.000 1.146 133 G CA 0.753 45.814 45.100 -0.065 0.000 0.769 133 G HN 0.489 nan 8.290 nan 0.000 0.547 134 G N 0.530 109.088 108.800 -0.403 0.000 2.402 134 G HA2 -0.138 3.805 3.960 -0.027 0.000 0.216 134 G HA3 -0.138 3.805 3.960 -0.027 0.000 0.216 134 G C 1.871 176.720 174.900 -0.086 0.000 1.162 134 G CA 0.807 45.538 45.100 -0.615 0.000 0.777 134 G HN 0.391 nan 8.290 nan 0.000 0.539 135 M N 0.739 120.333 119.600 -0.010 0.000 2.117 135 M HA -0.020 4.444 4.480 -0.027 0.000 0.262 135 M C 3.049 179.542 176.300 0.323 0.000 1.065 135 M CA 1.376 56.766 55.300 0.150 0.000 1.114 135 M CB -0.212 32.471 32.600 0.140 0.000 1.361 135 M HN 0.338 nan 8.290 nan 0.000 0.408 136 A N 0.101 123.136 122.820 0.358 0.000 1.902 136 A HA -0.175 4.128 4.320 -0.027 0.000 0.217 136 A C 2.124 179.929 177.584 0.369 0.000 1.181 136 A CA 1.499 53.746 52.037 0.351 0.000 0.623 136 A CB -0.590 18.718 19.000 0.513 0.000 0.818 136 A HN 0.437 nan 8.150 nan 0.000 0.443 137 M N -0.924 118.868 119.600 0.320 0.000 2.080 137 M HA -0.193 4.270 4.480 -0.027 0.000 0.260 137 M C 2.352 178.861 176.300 0.348 0.000 1.068 137 M CA 2.169 57.642 55.300 0.288 0.000 1.109 137 M CB -0.330 32.375 32.600 0.175 0.000 1.342 137 M HN 0.501 nan 8.290 nan 0.000 0.405 138 K N -0.256 120.363 120.400 0.364 0.000 2.063 138 K HA -0.246 4.057 4.320 -0.027 0.000 0.208 138 K C 2.073 178.961 176.600 0.481 0.000 1.048 138 K CA 1.543 58.082 56.287 0.420 0.000 0.928 138 K CB -0.295 32.448 32.500 0.406 0.000 0.713 138 K HN 0.478 nan 8.250 nan 0.000 0.442 139 W N 2.083 123.537 121.300 0.258 0.000 2.358 139 W HA -0.156 4.488 4.660 -0.027 0.000 0.303 139 W C 1.716 178.335 176.519 0.166 0.000 1.208 139 W CA 1.399 58.858 57.345 0.189 0.000 1.274 139 W CB -0.176 29.354 29.460 0.117 0.000 1.138 139 W HN 0.111 nan 8.180 nan 0.000 0.515 140 R N -1.037 119.744 120.500 0.470 0.000 2.096 140 R HA -0.221 4.103 4.340 -0.027 0.000 0.235 140 R C 2.083 178.538 176.300 0.257 0.000 1.127 140 R CA 2.005 58.305 56.100 0.334 0.000 0.968 140 R CB -1.311 29.167 30.300 0.297 0.000 0.861 140 R HN 0.233 nan 8.270 nan 0.000 0.440 141 W N 2.050 123.426 121.300 0.128 0.000 2.355 141 W HA -0.129 4.514 4.660 -0.028 0.000 0.309 141 W C 1.971 178.510 176.519 0.032 0.000 1.206 141 W CA 1.167 58.563 57.345 0.084 0.000 1.284 141 W CB -0.106 29.412 29.460 0.097 0.000 1.145 141 W HN -0.145 nan 8.180 nan 0.000 0.502 142 R N 0.376 120.830 120.500 -0.077 0.000 2.091 142 R HA -0.168 4.156 4.340 -0.027 0.000 0.238 142 R C 2.232 178.304 176.300 -0.379 0.000 1.136 142 R CA 1.951 57.801 56.100 -0.417 0.000 0.959 142 R CB -0.534 29.601 30.300 -0.275 0.000 0.856 142 R HN 0.236 nan 8.270 nan 0.000 0.437 143 K N 0.127 120.393 120.400 -0.222 0.000 2.057 143 K HA -0.159 4.145 4.320 -0.027 0.000 0.207 143 K C 2.229 178.744 176.600 -0.141 0.000 1.049 143 K CA 1.045 57.248 56.287 -0.141 0.000 0.931 143 K CB -0.139 32.365 32.500 0.006 0.000 0.714 143 K HN 0.108 nan 8.250 nan 0.000 0.440 144 R N 0.472 120.886 120.500 -0.144 0.000 2.073 144 R HA -0.098 4.225 4.340 -0.027 0.000 0.234 144 R C 2.261 178.428 176.300 -0.221 0.000 1.134 144 R CA 1.337 57.358 56.100 -0.131 0.000 0.952 144 R CB -0.001 30.258 30.300 -0.069 0.000 0.850 144 R HN 0.103 nan 8.270 nan 0.000 0.433 145 M N 0.681 120.027 119.600 -0.424 0.000 2.086 145 M HA -0.152 4.311 4.480 -0.027 0.000 0.261 145 M C 1.891 178.025 176.300 -0.277 0.000 1.067 145 M CA 1.702 56.745 55.300 -0.428 0.000 1.116 145 M CB -0.975 31.167 32.600 -0.762 0.000 1.348 145 M HN 0.186 nan 8.290 nan 0.000 0.407 146 E N 0.240 120.275 120.200 -0.275 0.000 2.160 146 E HA -0.133 4.200 4.350 -0.027 0.000 0.195 146 E C 1.973 178.498 176.600 -0.125 0.000 0.991 146 E CA 1.236 57.525 56.400 -0.185 0.000 0.810 146 E CB -0.174 29.417 29.700 -0.182 0.000 0.742 146 E HN 0.523 nan 8.360 nan 0.000 0.466 147 A N 0.836 123.587 122.820 -0.115 0.000 2.070 147 A HA -0.026 4.278 4.320 -0.027 0.000 0.220 147 A C 2.061 179.605 177.584 -0.066 0.000 1.159 147 A CA 1.485 53.477 52.037 -0.074 0.000 0.656 147 A CB -0.156 18.809 19.000 -0.058 0.000 0.800 147 A HN 0.250 nan 8.150 nan 0.000 0.453 148 A N -2.037 120.734 122.820 -0.082 0.000 2.503 148 A HA 0.474 4.777 4.320 -0.027 0.000 0.263 148 A C 1.527 179.072 177.584 -0.066 0.000 1.258 148 A CA 0.889 52.887 52.037 -0.065 0.000 0.936 148 A CB -0.746 18.216 19.000 -0.063 0.000 1.070 148 A HN 1.765 nan 8.150 nan 0.000 0.522 149 G N 0.186 108.940 108.800 -0.077 0.000 2.179 149 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.257 149 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.257 149 G C 0.167 175.024 174.900 -0.073 0.000 1.010 149 G CA 0.832 45.891 45.100 -0.069 0.000 0.736 149 G HN 0.579 nan 8.290 nan 0.000 0.513 150 K N 0.884 121.225 120.400 -0.098 0.000 2.098 150 K HA 0.464 4.767 4.320 -0.027 0.000 0.261 150 K C -1.918 174.613 176.600 -0.115 0.000 0.987 150 K CA -1.670 54.563 56.287 -0.090 0.000 0.916 150 K CB 1.470 33.920 32.500 -0.084 0.000 1.039 150 K HN 0.097 nan 8.250 nan 0.000 0.455 151 P HA -0.015 nan 4.420 nan 0.000 0.269 151 P C -0.124 177.139 177.300 -0.062 0.000 1.215 151 P CA 0.057 63.131 63.100 -0.043 0.000 0.780 151 P CB 0.569 32.275 31.700 0.010 0.000 0.898 152 T N -3.388 111.144 114.554 -0.036 0.000 3.296 152 T HA 0.101 4.435 4.350 -0.027 0.000 0.285 152 T C 0.594 175.468 174.700 0.290 0.000 1.014 152 T CA -0.368 61.744 62.100 0.019 0.000 0.920 152 T CB -0.598 68.162 68.868 -0.179 0.000 1.143 152 T HN 0.378 nan 8.240 nan 0.000 0.522 153 D N 1.401 121.927 120.400 0.211 0.000 2.349 153 D HA -0.004 4.620 4.640 -0.027 0.000 0.215 153 D C 0.690 177.094 176.300 0.174 0.000 1.016 153 D CA 0.032 54.135 54.000 0.172 0.000 0.870 153 D CB 0.115 40.975 40.800 0.100 0.000 0.917 153 D HN 0.394 nan 8.370 nan 0.000 0.524 154 K N 1.612 122.150 120.400 0.230 0.000 3.205 154 K HA 0.253 4.557 4.320 -0.027 0.000 0.202 154 K C -2.562 174.049 176.600 0.018 0.000 1.160 154 K CA -1.388 54.973 56.287 0.124 0.000 0.995 154 K CB 1.643 34.210 32.500 0.111 0.000 1.041 154 K HN 0.166 nan 8.250 nan 0.000 0.507 155 P HA 0.004 nan 4.420 nan 0.000 0.271 155 P C -1.096 176.010 177.300 -0.324 0.000 1.216 155 P CA -0.156 62.580 63.100 -0.606 0.000 0.776 155 P CB 0.765 32.043 31.700 -0.703 0.000 0.881 156 N N 1.710 120.196 118.700 -0.357 0.000 2.321 156 N HA 0.596 5.319 4.740 -0.027 0.000 0.290 156 N C -1.752 173.651 175.510 -0.179 0.000 1.212 156 N CA -1.003 51.937 53.050 -0.183 0.000 0.767 156 N CB 1.126 39.542 38.487 -0.118 0.000 1.494 156 N HN 0.227 nan 8.380 nan 0.000 0.479 157 L N 0.875 122.041 121.223 -0.094 0.000 2.381 157 L HA 0.658 4.981 4.340 -0.027 0.000 0.274 157 L C -1.517 175.284 176.870 -0.115 0.000 0.988 157 L CA -0.867 53.919 54.840 -0.090 0.000 0.824 157 L CB 1.895 43.955 42.059 0.002 0.000 1.263 157 L HN 0.538 nan 8.230 nan 0.000 0.410 158 V N 4.707 124.538 119.914 -0.139 0.000 2.439 158 V HA 0.674 4.778 4.120 -0.027 0.000 0.282 158 V C 0.129 176.121 176.094 -0.171 0.000 1.039 158 V CA -0.107 62.111 62.300 -0.136 0.000 0.913 158 V CB 0.973 32.720 31.823 -0.128 0.000 0.983 158 V HN 1.082 nan 8.190 nan 0.000 0.460 159 C N 2.541 121.750 119.300 -0.152 0.000 3.314 159 C HA 0.974 5.418 4.460 -0.027 0.000 0.344 159 C C 0.521 175.460 174.990 -0.084 0.000 1.461 159 C CA -0.076 58.842 59.018 -0.166 0.000 1.249 159 C CB 1.168 28.742 27.740 -0.276 0.000 1.632 159 C HN 0.954 nan 8.230 nan 0.000 0.452 160 G N -0.394 108.379 108.800 -0.044 0.000 3.019 160 G HA2 0.749 4.692 3.960 -0.027 0.000 0.152 160 G HA3 0.749 4.692 3.960 -0.027 0.000 0.152 160 G C -2.528 172.412 174.900 0.067 0.000 1.320 160 G CA -0.738 44.377 45.100 0.026 0.000 1.013 160 G HN 0.810 nan 8.290 nan 0.000 0.593 161 P HA 0.162 nan 4.420 nan 0.000 0.249 161 P C 0.464 177.974 177.300 0.350 0.000 1.737 161 P CA -0.103 63.129 63.100 0.221 0.000 1.128 161 P CB -0.120 31.723 31.700 0.238 0.000 1.942 162 V N 0.014 120.097 119.914 0.281 0.000 3.185 162 V HA 0.231 4.335 4.120 -0.027 0.000 0.305 162 V C 0.659 177.001 176.094 0.414 0.000 1.090 162 V CA -0.646 61.839 62.300 0.308 0.000 1.107 162 V CB 0.433 32.402 31.823 0.243 0.000 1.061 162 V HN 0.269 nan 8.190 nan 0.000 0.480 163 Q N 0.451 120.449 119.800 0.330 0.000 2.368 163 Q HA 0.200 4.523 4.340 -0.027 0.000 0.237 163 Q C 0.803 176.975 176.000 0.287 0.000 0.987 163 Q CA -0.330 55.578 55.803 0.174 0.000 0.896 163 Q CB 1.277 30.031 28.738 0.026 0.000 1.241 163 Q HN 0.869 nan 8.270 nan 0.000 0.485 164 I N 2.560 123.229 120.570 0.165 0.000 2.399 164 I HA -0.310 3.844 4.170 -0.027 0.000 0.254 164 I C 2.282 178.486 176.117 0.146 0.000 1.146 164 I CA 1.469 62.865 61.300 0.160 0.000 1.412 164 I CB -0.448 37.557 38.000 0.008 0.000 1.076 164 I HN 0.834 nan 8.210 nan 0.000 0.432 165 C N -1.383 117.930 119.300 0.021 0.000 2.410 165 C HA -0.161 4.283 4.460 -0.027 0.000 0.281 165 C C 2.425 177.325 174.990 -0.151 0.000 1.318 165 C CA 0.109 59.055 59.018 -0.121 0.000 1.776 165 C CB -2.255 25.324 27.740 -0.268 0.000 1.942 165 C HN 0.674 nan 8.230 nan 0.000 0.508 166 W N -0.060 121.311 121.300 0.119 0.000 2.518 166 W HA 0.076 4.720 4.660 -0.027 0.000 0.273 166 W C 2.929 179.501 176.519 0.089 0.000 1.247 166 W CA 0.980 58.387 57.345 0.104 0.000 1.288 166 W CB -0.487 28.986 29.460 0.022 0.000 1.107 166 W HN 0.477 nan 8.180 nan 0.000 0.586 167 H N 0.256 119.461 119.070 0.225 0.000 2.395 167 H HA -0.041 4.499 4.556 -0.028 0.000 0.299 167 H C 1.810 177.123 175.328 -0.025 0.000 1.070 167 H CA 1.272 57.386 56.048 0.109 0.000 1.356 167 H CB 0.068 29.868 29.762 0.062 0.000 1.401 167 H HN 0.233 nan 8.280 nan 0.000 0.524 168 K N 0.313 120.711 120.400 -0.004 0.000 2.057 168 K HA -0.115 4.188 4.320 -0.027 0.000 0.206 168 K C 2.063 178.411 176.600 -0.421 0.000 1.050 168 K CA 0.928 56.949 56.287 -0.443 0.000 0.935 168 K CB -0.213 32.018 32.500 -0.448 0.000 0.715 168 K HN 0.084 nan 8.250 nan 0.000 0.439 169 F N 2.201 122.090 119.950 -0.102 0.000 2.095 169 F HA -0.228 4.282 4.527 -0.028 0.000 0.298 169 F C 2.218 178.190 175.800 0.285 0.000 1.104 169 F CA 1.502 59.621 58.000 0.199 0.000 1.232 169 F CB -0.536 38.517 39.000 0.088 0.000 0.987 169 F HN -0.025 nan 8.300 nan 0.000 0.475 170 A N 0.433 123.272 122.820 0.033 0.000 1.908 170 A HA -0.236 4.067 4.320 -0.027 0.000 0.218 170 A C 2.233 179.766 177.584 -0.084 0.000 1.181 170 A CA 2.039 54.037 52.037 -0.065 0.000 0.627 170 A CB -0.826 18.211 19.000 0.062 0.000 0.818 170 A HN 0.444 nan 8.150 nan 0.000 0.445 171 R N -1.144 119.310 120.500 -0.077 0.000 2.066 171 R HA -0.100 4.223 4.340 -0.027 0.000 0.232 171 R C 1.810 178.139 176.300 0.048 0.000 1.131 171 R CA 1.802 57.882 56.100 -0.032 0.000 0.955 171 R CB -0.923 29.344 30.300 -0.054 0.000 0.851 171 R HN 0.536 nan 8.270 nan 0.000 0.432 172 Y N -1.468 118.766 120.300 -0.111 0.000 2.352 172 Y HA -0.101 4.432 4.550 -0.028 0.000 0.292 172 Y C 1.383 176.972 175.900 -0.517 0.000 1.136 172 Y CA 0.160 58.056 58.100 -0.340 0.000 1.227 172 Y CB -0.389 37.781 38.460 -0.484 0.000 0.991 172 Y HN 0.196 nan 8.280 nan 0.000 0.545 173 W N 0.650 121.868 121.300 -0.137 0.000 2.966 173 W HA 0.168 4.811 4.660 -0.028 0.000 0.406 173 W C -0.405 176.020 176.519 -0.157 0.000 1.027 173 W CA -0.108 57.125 57.345 -0.187 0.000 1.930 173 W CB 0.088 29.305 29.460 -0.405 0.000 1.144 173 W HN 0.089 nan 8.180 nan 0.000 0.626 174 D N 0.964 121.368 120.400 0.007 0.000 2.697 174 D HA -0.149 4.475 4.640 -0.027 0.000 0.238 174 D C -0.431 175.871 176.300 0.004 0.000 1.152 174 D CA 0.753 54.759 54.000 0.010 0.000 0.666 174 D CB -1.565 39.254 40.800 0.032 0.000 1.037 174 D HN -0.123 nan 8.370 nan 0.000 0.423 175 V N 0.608 120.498 119.914 -0.040 0.000 2.495 175 V HA 0.196 4.299 4.120 -0.027 0.000 0.298 175 V C 0.634 176.715 176.094 -0.021 0.000 1.031 175 V CA -0.861 61.417 62.300 -0.036 0.000 0.871 175 V CB 2.204 34.013 31.823 -0.023 0.000 0.988 175 V HN 0.161 nan 8.190 nan 0.000 0.432 176 E N 3.730 123.911 120.200 -0.031 0.000 2.265 176 E HA 0.188 4.522 4.350 -0.027 0.000 0.272 176 E C -0.866 175.720 176.600 -0.024 0.000 1.067 176 E CA -0.591 55.796 56.400 -0.022 0.000 0.900 176 E CB 0.954 30.637 29.700 -0.027 0.000 1.017 176 E HN 0.543 nan 8.360 nan 0.000 0.431 177 L N 5.930 127.143 121.223 -0.017 0.000 2.278 177 L HA 0.213 4.537 4.340 -0.027 0.000 0.287 177 L C -0.204 176.636 176.870 -0.051 0.000 1.072 177 L CA 0.131 54.949 54.840 -0.037 0.000 0.819 177 L CB 0.483 42.497 42.059 -0.074 0.000 1.176 177 L HN 0.502 nan 8.230 nan 0.000 0.435 178 R N 4.632 125.095 120.500 -0.062 0.000 2.755 178 R HA 0.168 4.492 4.340 -0.027 0.000 0.268 178 R C -0.482 175.778 176.300 -0.067 0.000 1.295 178 R CA -0.204 55.862 56.100 -0.057 0.000 1.379 178 R CB 0.263 30.526 30.300 -0.061 0.000 1.170 178 R HN 0.611 nan 8.270 nan 0.000 0.584 179 E N 3.691 123.856 120.200 -0.057 0.000 2.152 179 E HA 0.101 4.434 4.350 -0.027 0.000 0.285 179 E C -0.405 176.179 176.600 -0.028 0.000 1.043 179 E CA -0.441 55.931 56.400 -0.048 0.000 0.839 179 E CB 0.631 30.313 29.700 -0.030 0.000 1.069 179 E HN 0.402 nan 8.360 nan 0.000 0.399 180 I N 8.117 128.667 120.570 -0.034 0.000 2.517 180 I HA 0.113 4.267 4.170 -0.027 0.000 0.285 180 I C -1.655 174.446 176.117 -0.026 0.000 1.106 180 I CA -1.702 59.578 61.300 -0.034 0.000 1.402 180 I CB 0.430 38.405 38.000 -0.041 0.000 1.399 180 I HN 0.462 nan 8.210 nan 0.000 0.535 181 P HA 0.150 nan 4.420 nan 0.000 0.274 181 P C -0.702 176.566 177.300 -0.053 0.000 1.231 181 P CA -0.448 62.632 63.100 -0.033 0.000 0.790 181 P CB 0.893 32.574 31.700 -0.031 0.000 0.951 182 M N 2.561 122.133 119.600 -0.047 0.000 2.242 182 M HA 0.256 4.720 4.480 -0.027 0.000 0.344 182 M C 0.978 177.241 176.300 -0.063 0.000 1.140 182 M CA 0.478 55.745 55.300 -0.055 0.000 1.160 182 M CB 0.397 32.983 32.600 -0.023 0.000 1.491 182 M HN 0.380 nan 8.290 nan 0.000 0.459 183 R N 1.630 122.080 120.500 -0.083 0.000 2.707 183 R HA 0.624 4.948 4.340 -0.027 0.000 0.272 183 R C -3.216 173.048 176.300 -0.061 0.000 1.011 183 R CA -2.110 53.950 56.100 -0.067 0.000 0.893 183 R CB 0.429 30.684 30.300 -0.074 0.000 1.233 183 R HN 0.235 nan 8.270 nan 0.000 0.464 184 P HA -0.053 nan 4.420 nan 0.000 0.257 184 P C 0.640 177.927 177.300 -0.023 0.000 1.162 184 P CA 2.242 65.330 63.100 -0.020 0.000 0.762 184 P CB 0.501 32.193 31.700 -0.015 0.000 0.753 185 G N 2.807 111.607 108.800 -0.000 0.000 2.279 185 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.223 185 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.223 185 G C -0.176 174.722 174.900 -0.002 0.000 1.015 185 G CA 0.242 45.349 45.100 0.013 0.000 0.621 185 G HN 0.704 nan 8.290 nan 0.000 0.506 186 Q N 0.039 119.765 119.800 -0.123 0.000 2.961 186 Q HA 0.638 4.962 4.340 -0.027 0.000 0.223 186 Q C -0.165 175.574 176.000 -0.436 0.000 0.859 186 Q CA -0.858 54.681 55.803 -0.441 0.000 0.771 186 Q CB 0.433 28.728 28.738 -0.738 0.000 1.389 186 Q HN 0.325 nan 8.270 nan 0.000 0.460 187 L N 3.845 125.026 121.223 -0.071 0.000 2.955 187 L HA 0.398 4.722 4.340 -0.027 0.000 0.238 187 L C -0.775 176.228 176.870 0.221 0.000 1.359 187 L CA -0.088 54.797 54.840 0.074 0.000 1.214 187 L CB -1.154 41.010 42.059 0.175 0.000 1.600 187 L HN 0.572 nan 8.230 nan 0.000 0.442 188 F N -2.757 117.229 119.950 0.060 0.000 2.773 188 F HA 0.427 4.938 4.527 -0.028 0.000 0.314 188 F C -0.582 175.244 175.800 0.044 0.000 1.160 188 F CA -1.597 56.440 58.000 0.062 0.000 0.920 188 F CB 1.350 40.397 39.000 0.078 0.000 1.323 188 F HN -0.166 nan 8.300 nan 0.000 0.457 189 M N 3.924 123.677 119.600 0.255 0.000 2.156 189 M HA 0.239 4.702 4.480 -0.027 0.000 0.345 189 M C -1.001 175.452 176.300 0.255 0.000 1.398 189 M CA -0.210 55.170 55.300 0.133 0.000 1.148 189 M CB 0.066 32.717 32.600 0.085 0.000 1.663 189 M HN 0.702 nan 8.290 nan 0.000 0.464 190 D N 5.527 126.000 120.400 0.122 0.000 2.294 190 D HA 0.324 4.947 4.640 -0.027 0.000 0.250 190 D C -2.496 173.863 176.300 0.097 0.000 1.058 190 D CA -1.713 52.403 54.000 0.194 0.000 0.950 190 D CB 0.676 41.527 40.800 0.084 0.000 1.158 190 D HN 0.293 nan 8.370 nan 0.000 0.453 191 P HA -0.217 nan 4.420 nan 0.000 0.216 191 P C 1.479 178.781 177.300 0.004 0.000 1.157 191 P CA 1.838 64.965 63.100 0.046 0.000 0.880 191 P CB 0.172 31.909 31.700 0.061 0.000 0.791 192 K N -0.191 120.216 120.400 0.012 0.000 2.002 192 K HA -0.149 4.155 4.320 -0.027 0.000 0.209 192 K C 2.188 178.769 176.600 -0.032 0.000 1.048 192 K CA 1.429 57.712 56.287 -0.007 0.000 0.930 192 K CB -0.170 32.332 32.500 0.003 0.000 0.714 192 K HN -0.054 nan 8.250 nan 0.000 0.438 193 R N 0.205 120.684 120.500 -0.034 0.000 2.115 193 R HA -0.077 4.246 4.340 -0.027 0.000 0.230 193 R C 2.428 178.686 176.300 -0.068 0.000 1.111 193 R CA 1.393 57.464 56.100 -0.049 0.000 0.976 193 R CB -0.265 30.003 30.300 -0.054 0.000 0.870 193 R HN 0.401 nan 8.270 nan 0.000 0.445 194 M N 0.770 120.329 119.600 -0.069 0.000 2.086 194 M HA -0.180 4.284 4.480 -0.027 0.000 0.261 194 M C 1.732 177.923 176.300 -0.183 0.000 1.067 194 M CA 1.729 56.967 55.300 -0.104 0.000 1.116 194 M CB 0.043 32.594 32.600 -0.083 0.000 1.348 194 M HN 0.027 nan 8.290 nan 0.000 0.407 195 I N 0.937 121.386 120.570 -0.201 0.000 2.286 195 I HA -0.246 3.907 4.170 -0.027 0.000 0.248 195 I C 2.137 178.102 176.117 -0.253 0.000 1.115 195 I CA 1.579 62.675 61.300 -0.340 0.000 1.392 195 I CB -1.561 36.306 38.000 -0.220 0.000 1.065 195 I HN 0.444 nan 8.210 nan 0.000 0.418 196 E N 0.944 121.071 120.200 -0.123 0.000 2.110 196 E HA -0.174 4.159 4.350 -0.027 0.000 0.193 196 E C 2.252 178.810 176.600 -0.069 0.000 0.988 196 E CA 1.416 57.777 56.400 -0.064 0.000 0.804 196 E CB -0.105 29.572 29.700 -0.038 0.000 0.745 196 E HN 0.488 nan 8.360 nan 0.000 0.458 197 A N 0.671 123.433 122.820 -0.097 0.000 2.067 197 A HA -0.035 4.269 4.320 -0.027 0.000 0.217 197 A C 1.232 178.758 177.584 -0.097 0.000 1.156 197 A CA 0.157 52.145 52.037 -0.082 0.000 0.683 197 A CB -0.148 18.802 19.000 -0.083 0.000 0.808 197 A HN 0.235 nan 8.150 nan 0.000 0.455 198 C N 1.571 120.762 119.300 -0.182 0.000 2.601 198 C HA 0.536 4.979 4.460 -0.027 0.000 0.409 198 C C 0.223 175.216 174.990 0.005 0.000 1.293 198 C CA -0.091 58.813 59.018 -0.189 0.000 2.101 198 C CB -0.120 27.315 27.740 -0.509 0.000 2.639 198 C HN 0.775 nan 8.230 nan 0.000 0.592 199 D N -0.037 120.445 120.400 0.136 0.000 2.838 199 D HA 0.143 4.766 4.640 -0.027 0.000 0.334 199 D C 0.507 176.961 176.300 0.258 0.000 1.315 199 D CA -0.636 53.514 54.000 0.251 0.000 0.917 199 D CB 0.053 40.945 40.800 0.153 0.000 1.435 199 D HN 0.591 nan 8.370 nan 0.000 0.517 200 E N -0.513 119.823 120.200 0.227 0.000 2.265 200 E HA -0.186 4.148 4.350 -0.027 0.000 0.196 200 E C 0.409 177.249 176.600 0.401 0.000 0.996 200 E CA 0.891 57.444 56.400 0.255 0.000 0.832 200 E CB -0.405 29.402 29.700 0.177 0.000 0.756 200 E HN 0.273 nan 8.360 nan 0.000 0.491 201 N N 0.710 119.588 118.700 0.296 0.000 2.336 201 N HA 0.014 4.738 4.740 -0.027 0.000 0.189 201 N C -0.409 174.979 175.510 -0.202 0.000 1.113 201 N CA 0.380 53.584 53.050 0.257 0.000 0.858 201 N CB 0.615 39.191 38.487 0.148 0.000 0.970 201 N HN 0.069 nan 8.380 nan 0.000 0.471 202 T N 1.919 116.429 114.554 -0.072 0.000 2.779 202 T HA 0.140 4.473 4.350 -0.027 0.000 0.296 202 T C 1.917 176.434 174.700 -0.307 0.000 0.938 202 T CA -0.302 61.686 62.100 -0.187 0.000 1.119 202 T CB 0.658 69.499 68.868 -0.045 0.000 0.891 202 T HN 0.224 nan 8.240 nan 0.000 0.526 203 I N 0.851 121.132 120.570 -0.482 0.000 2.928 203 I HA 0.418 4.572 4.170 -0.027 0.000 0.266 203 I C 0.917 177.032 176.117 -0.005 0.000 1.234 203 I CA 0.117 61.228 61.300 -0.315 0.000 1.483 203 I CB -0.036 37.814 38.000 -0.249 0.000 1.097 203 I HN 0.664 nan 8.210 nan 0.000 0.455 204 G N 0.133 108.905 108.800 -0.046 0.000 2.316 204 G HA2 0.415 4.358 3.960 -0.027 0.000 0.296 204 G HA3 0.415 4.358 3.960 -0.027 0.000 0.296 204 G C -1.766 173.086 174.900 -0.080 0.000 1.399 204 G CA -0.472 44.620 45.100 -0.013 0.000 0.833 204 G HN -0.074 nan 8.290 nan 0.000 0.565 205 V N -0.118 119.747 119.914 -0.081 0.000 2.555 205 V HA 0.647 4.750 4.120 -0.027 0.000 0.302 205 V C -0.188 175.808 176.094 -0.163 0.000 1.038 205 V CA -0.691 61.533 62.300 -0.127 0.000 0.887 205 V CB 1.759 33.521 31.823 -0.101 0.000 0.991 205 V HN 0.725 nan 8.190 nan 0.000 0.434 206 V N 7.123 126.882 119.914 -0.258 0.000 2.284 206 V HA 0.350 4.454 4.120 -0.027 0.000 0.274 206 V C -2.477 173.472 176.094 -0.242 0.000 1.023 206 V CA -1.672 60.428 62.300 -0.334 0.000 0.808 206 V CB 1.440 32.793 31.823 -0.783 0.000 1.035 206 V HN 0.741 nan 8.190 nan 0.000 0.445 207 P HA 0.319 nan 4.420 nan 0.000 0.279 207 P C -0.235 177.039 177.300 -0.044 0.000 1.239 207 P CA -0.112 62.947 63.100 -0.067 0.000 0.789 207 P CB 0.700 32.374 31.700 -0.043 0.000 0.933 208 T N 3.363 117.924 114.554 0.010 0.000 2.832 208 T HA 0.251 4.585 4.350 -0.027 0.000 0.313 208 T C -0.318 174.432 174.700 0.084 0.000 1.035 208 T CA -0.032 62.101 62.100 0.055 0.000 0.950 208 T CB -0.577 68.336 68.868 0.076 0.000 0.984 208 T HN 0.158 nan 8.240 nan 0.000 0.486 209 F N 3.733 123.596 119.950 -0.145 0.000 2.661 209 F HA 0.495 5.005 4.527 -0.028 0.000 0.356 209 F C 1.044 176.828 175.800 -0.027 0.000 1.244 209 F CA -0.778 57.069 58.000 -0.255 0.000 1.290 209 F CB -0.574 38.084 39.000 -0.570 0.000 1.677 209 F HN 0.776 nan 8.300 nan 0.000 0.649 210 G N 2.796 111.585 108.800 -0.017 0.000 2.328 210 G HA2 0.017 3.960 3.960 -0.027 0.000 0.244 210 G HA3 0.017 3.960 3.960 -0.027 0.000 0.244 210 G C -1.248 173.674 174.900 0.037 0.000 1.317 210 G CA -0.832 44.253 45.100 -0.025 0.000 1.261 210 G HN 0.301 nan 8.290 nan 0.000 0.648 211 V N 2.435 122.367 119.914 0.029 0.000 2.479 211 V HA 0.256 4.360 4.120 -0.027 0.000 0.281 211 V C 2.240 178.365 176.094 0.053 0.000 1.031 211 V CA 0.940 63.281 62.300 0.068 0.000 1.038 211 V CB 0.743 32.651 31.823 0.142 0.000 0.981 211 V HN 1.059 nan 8.190 nan 0.000 0.478 212 T N 2.324 116.792 114.554 -0.142 0.000 2.720 212 T HA -0.274 4.060 4.350 -0.027 0.000 0.268 212 T C 1.448 176.074 174.700 -0.123 0.000 1.037 212 T CA 1.945 63.877 62.100 -0.280 0.000 1.144 212 T CB -0.564 67.830 68.868 -0.790 0.000 0.864 212 T HN 0.592 nan 8.240 nan 0.000 0.444 213 Y N 2.685 123.073 120.300 0.148 0.000 2.293 213 Y HA 0.037 4.571 4.550 -0.027 0.000 0.291 213 Y C 3.056 179.150 175.900 0.323 0.000 1.137 213 Y CA 1.200 59.449 58.100 0.249 0.000 1.202 213 Y CB -0.829 37.762 38.460 0.219 0.000 0.990 213 Y HN 0.588 nan 8.280 nan 0.000 0.537 214 T N -6.284 108.466 114.554 0.327 0.000 2.954 214 T HA 0.458 4.791 4.350 -0.027 0.000 0.252 214 T C 1.781 176.561 174.700 0.133 0.000 0.983 214 T CA 0.432 62.665 62.100 0.222 0.000 0.941 214 T CB 0.297 69.282 68.868 0.194 0.000 1.141 214 T HN 0.377 nan 8.240 nan 0.000 0.500 215 G N 1.914 110.781 108.800 0.112 0.000 2.176 215 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.253 215 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.253 215 G C -0.115 174.694 174.900 -0.151 0.000 0.979 215 G CA -0.062 45.041 45.100 0.005 0.000 0.641 215 G HN 0.628 nan 8.290 nan 0.000 0.530 216 N N -0.108 118.530 118.700 -0.103 0.000 2.508 216 N HA 0.535 5.258 4.740 -0.027 0.000 0.285 216 N C -0.420 174.935 175.510 -0.259 0.000 1.144 216 N CA -0.293 52.630 53.050 -0.211 0.000 0.978 216 N CB 0.548 38.990 38.487 -0.074 0.000 1.180 216 N HN 0.081 nan 8.380 nan 0.000 0.484 217 Y N 0.557 120.593 120.300 -0.441 0.000 2.309 217 Y HA 0.140 4.673 4.550 -0.028 0.000 0.327 217 Y C 0.989 176.501 175.900 -0.647 0.000 1.172 217 Y CA -0.176 57.497 58.100 -0.711 0.000 1.280 217 Y CB 0.522 38.256 38.460 -1.210 0.000 1.234 217 Y HN 0.269 nan 8.280 nan 0.000 0.512 218 E N 3.212 123.296 120.200 -0.193 0.000 2.115 218 E HA 0.222 4.556 4.350 -0.027 0.000 0.282 218 E C -1.333 175.193 176.600 -0.123 0.000 0.987 218 E CA -0.526 55.810 56.400 -0.108 0.000 0.797 218 E CB 0.641 30.365 29.700 0.040 0.000 1.086 218 E HN 0.361 nan 8.360 nan 0.000 0.397 219 F N 4.414 124.412 119.950 0.080 0.000 2.444 219 F HA 0.174 4.685 4.527 -0.027 0.000 0.360 219 F C -1.399 174.420 175.800 0.032 0.000 1.106 219 F CA -2.046 56.002 58.000 0.081 0.000 1.170 219 F CB 0.728 39.753 39.000 0.042 0.000 1.113 219 F HN 0.420 nan 8.300 nan 0.000 0.521 220 P HA -0.197 nan 4.420 nan 0.000 0.218 220 P C 1.619 178.971 177.300 0.087 0.000 1.149 220 P CA 1.066 64.197 63.100 0.052 0.000 0.817 220 P CB 0.166 31.831 31.700 -0.057 0.000 0.785 221 Q N -0.293 119.555 119.800 0.080 0.000 2.061 221 Q HA -0.140 4.183 4.340 -0.027 0.000 0.204 221 Q C -0.622 175.432 176.000 0.090 0.000 0.984 221 Q CA 2.515 58.347 55.803 0.048 0.000 0.846 221 Q CB -1.518 27.217 28.738 -0.005 0.000 0.902 221 Q HN 0.222 nan 8.270 nan 0.000 0.421 222 P HA -0.150 nan 4.420 nan 0.000 0.217 222 P C 0.823 178.177 177.300 0.091 0.000 1.150 222 P CA 1.153 64.302 63.100 0.081 0.000 0.832 222 P CB -0.022 31.726 31.700 0.081 0.000 0.787 223 L N -1.820 119.463 121.223 0.100 0.000 2.093 223 L HA -0.177 4.147 4.340 -0.027 0.000 0.208 223 L C 2.714 179.621 176.870 0.062 0.000 1.085 223 L CA 1.254 56.135 54.840 0.067 0.000 0.755 223 L CB -1.145 40.947 42.059 0.055 0.000 0.904 223 L HN 0.154 nan 8.230 nan 0.000 0.435 224 H N 0.687 119.760 119.070 0.004 0.000 2.353 224 H HA -0.172 4.367 4.556 -0.028 0.000 0.300 224 H C 1.613 176.950 175.328 0.016 0.000 1.090 224 H CA 1.806 57.854 56.048 0.000 0.000 1.327 224 H CB 0.195 29.945 29.762 -0.019 0.000 1.383 224 H HN 0.322 nan 8.280 nan 0.000 0.508 225 D N 0.459 120.967 120.400 0.181 0.000 2.117 225 D HA -0.107 4.516 4.640 -0.027 0.000 0.197 225 D C 2.259 178.602 176.300 0.072 0.000 0.987 225 D CA 1.287 55.361 54.000 0.125 0.000 0.829 225 D CB -0.471 40.382 40.800 0.087 0.000 0.961 225 D HN 0.456 nan 8.370 nan 0.000 0.460 226 A N 0.711 123.562 122.820 0.053 0.000 1.902 226 A HA -0.117 4.187 4.320 -0.027 0.000 0.217 226 A C 2.397 180.009 177.584 0.047 0.000 1.181 226 A CA 0.888 52.950 52.037 0.040 0.000 0.623 226 A CB -0.759 18.248 19.000 0.011 0.000 0.818 226 A HN 0.215 nan 8.150 nan 0.000 0.443 227 L N -0.637 120.584 121.223 -0.004 0.000 2.141 227 L HA -0.162 4.161 4.340 -0.027 0.000 0.209 227 L C 1.938 178.840 176.870 0.054 0.000 1.094 227 L CA 1.137 55.986 54.840 0.014 0.000 0.763 227 L CB -0.590 41.409 42.059 -0.101 0.000 0.908 227 L HN 0.304 nan 8.230 nan 0.000 0.437 228 D N 0.196 120.597 120.400 0.001 0.000 2.097 228 D HA -0.194 4.430 4.640 -0.027 0.000 0.197 228 D C 2.111 178.451 176.300 0.066 0.000 0.984 228 D CA 1.141 55.157 54.000 0.027 0.000 0.826 228 D CB 0.014 40.845 40.800 0.052 0.000 0.973 228 D HN 0.180 nan 8.370 nan 0.000 0.460 229 K N -0.409 120.042 120.400 0.086 0.000 2.097 229 K HA -0.148 4.155 4.320 -0.027 0.000 0.206 229 K C 2.094 178.772 176.600 0.131 0.000 1.049 229 K CA 0.599 56.940 56.287 0.091 0.000 0.933 229 K CB -0.223 32.331 32.500 0.090 0.000 0.717 229 K HN -0.010 nan 8.250 nan 0.000 0.442 230 F N 2.239 122.187 119.950 -0.004 0.000 2.102 230 F HA -0.205 4.306 4.527 -0.027 0.000 0.298 230 F C 2.472 178.273 175.800 0.002 0.000 1.105 230 F CA 1.822 59.822 58.000 -0.000 0.000 1.239 230 F CB -0.424 38.573 39.000 -0.005 0.000 0.991 230 F HN 0.159 nan 8.300 nan 0.000 0.474 231 Q N -0.222 119.596 119.800 0.030 0.000 2.124 231 Q HA -0.158 4.165 4.340 -0.027 0.000 0.202 231 Q C 2.283 178.232 176.000 -0.085 0.000 0.977 231 Q CA 1.412 57.173 55.803 -0.070 0.000 0.850 231 Q CB -0.315 28.427 28.738 0.006 0.000 0.901 231 Q HN 0.473 nan 8.270 nan 0.000 0.429 232 A N 0.889 123.689 122.820 -0.034 0.000 1.933 232 A HA -0.194 4.109 4.320 -0.027 0.000 0.218 232 A C 1.566 179.117 177.584 -0.055 0.000 1.175 232 A CA 1.789 53.809 52.037 -0.029 0.000 0.628 232 A CB -0.369 18.632 19.000 0.001 0.000 0.814 232 A HN 0.418 nan 8.150 nan 0.000 0.444 233 D N -1.199 119.156 120.400 -0.075 0.000 2.213 233 D HA -0.049 4.575 4.640 -0.027 0.000 0.205 233 D C 1.943 178.147 176.300 -0.160 0.000 0.961 233 D CA 1.937 55.885 54.000 -0.087 0.000 0.853 233 D CB -0.111 40.663 40.800 -0.044 0.000 0.967 233 D HN 0.636 nan 8.370 nan 0.000 0.496 234 T N -4.539 109.838 114.554 -0.294 0.000 2.958 234 T HA 0.377 4.710 4.350 -0.027 0.000 0.256 234 T C 1.644 176.197 174.700 -0.243 0.000 0.983 234 T CA 0.744 62.645 62.100 -0.332 0.000 0.924 234 T CB 1.065 69.547 68.868 -0.643 0.000 1.136 234 T HN 0.136 nan 8.240 nan 0.000 0.506 235 G N 1.827 110.505 108.800 -0.204 0.000 2.179 235 G HA2 -0.203 3.741 3.960 -0.027 0.000 0.260 235 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.260 235 G C 0.019 174.856 174.900 -0.106 0.000 0.977 235 G CA 0.144 45.173 45.100 -0.119 0.000 0.641 235 G HN 0.677 nan 8.290 nan 0.000 0.533 236 I N 1.643 122.103 120.570 -0.184 0.000 2.337 236 I HA 0.289 4.443 4.170 -0.027 0.000 0.291 236 I C -0.260 175.879 176.117 0.036 0.000 1.046 236 I CA -0.469 60.791 61.300 -0.066 0.000 1.324 236 I CB 1.126 39.080 38.000 -0.076 0.000 1.409 236 I HN 0.023 nan 8.210 nan 0.000 0.494 237 D N 8.510 128.957 120.400 0.079 0.000 2.412 237 D HA 0.433 5.056 4.640 -0.027 0.000 0.224 237 D C -0.566 175.817 176.300 0.137 0.000 1.093 237 D CA -0.198 53.858 54.000 0.094 0.000 0.850 237 D CB 0.685 41.523 40.800 0.064 0.000 1.046 237 D HN 0.288 nan 8.370 nan 0.000 0.507 238 I N 3.192 123.846 120.570 0.140 0.000 2.404 238 I HA 0.256 4.410 4.170 -0.027 0.000 0.293 238 I C 0.297 176.456 176.117 0.070 0.000 0.992 238 I CA -0.948 60.428 61.300 0.126 0.000 1.149 238 I CB 1.627 39.701 38.000 0.122 0.000 1.315 238 I HN 0.205 nan 8.210 nan 0.000 0.446 239 D N 6.261 126.716 120.400 0.091 0.000 2.388 239 D HA 0.562 5.185 4.640 -0.027 0.000 0.254 239 D C -0.321 176.008 176.300 0.049 0.000 1.111 239 D CA -0.225 53.825 54.000 0.083 0.000 0.993 239 D CB 1.444 42.327 40.800 0.139 0.000 1.118 239 D HN 0.298 nan 8.370 nan 0.000 0.502 240 M N -0.049 119.580 119.600 0.049 0.000 2.530 240 M HA 0.280 4.744 4.480 -0.027 0.000 0.307 240 M C -0.961 175.359 176.300 0.034 0.000 1.161 240 M CA -0.727 54.578 55.300 0.009 0.000 0.903 240 M CB 2.582 35.169 32.600 -0.022 0.000 1.711 240 M HN 0.345 nan 8.290 nan 0.000 0.451 241 H N 2.265 121.284 119.070 -0.086 0.000 2.658 241 H HA 0.514 5.053 4.556 -0.028 0.000 0.337 241 H C -1.636 173.614 175.328 -0.130 0.000 1.009 241 H CA -0.624 55.372 56.048 -0.087 0.000 1.231 241 H CB 1.028 30.759 29.762 -0.052 0.000 1.508 241 H HN 0.501 nan 8.280 nan 0.000 0.517 242 I N 4.163 124.338 120.570 -0.659 0.000 2.325 242 I HA 0.095 4.248 4.170 -0.027 0.000 0.291 242 I C 0.257 176.143 176.117 -0.384 0.000 1.019 242 I CA -0.417 60.630 61.300 -0.422 0.000 1.302 242 I CB 0.943 38.724 38.000 -0.365 0.000 1.401 242 I HN 0.736 nan 8.210 nan 0.000 0.485 243 D N 6.595 126.960 120.400 -0.058 0.000 2.441 243 D HA 0.337 4.961 4.640 -0.027 0.000 0.221 243 D C 0.282 176.613 176.300 0.052 0.000 1.156 243 D CA -0.218 53.871 54.000 0.148 0.000 0.896 243 D CB 0.890 41.913 40.800 0.372 0.000 1.028 243 D HN 0.610 nan 8.370 nan 0.000 0.509 244 A N 3.416 126.212 122.820 -0.039 0.000 2.842 244 A HA 0.522 4.826 4.320 -0.027 0.000 0.298 244 A C 1.739 179.359 177.584 0.061 0.000 1.293 244 A CA 0.262 52.258 52.037 -0.068 0.000 0.959 244 A CB -0.081 18.715 19.000 -0.340 0.000 1.119 244 A HN 0.554 nan 8.150 nan 0.000 0.564 245 A N 0.749 123.654 122.820 0.142 0.000 1.915 245 A HA -0.250 4.054 4.320 -0.027 0.000 0.220 245 A C 2.492 180.283 177.584 0.345 0.000 1.198 245 A CA 2.885 55.056 52.037 0.224 0.000 0.647 245 A CB -0.683 18.416 19.000 0.167 0.000 0.825 245 A HN 1.181 nan 8.150 nan 0.000 0.456 246 S N -1.940 113.957 115.700 0.329 0.000 2.444 246 S HA 0.248 4.701 4.470 -0.027 0.000 0.223 246 S C 2.143 176.915 174.600 0.287 0.000 1.054 246 S CA 0.980 59.477 58.200 0.494 0.000 0.947 246 S CB -1.187 62.336 63.200 0.538 0.000 0.850 246 S HN 0.794 nan 8.310 nan 0.000 0.527 247 G N 1.515 110.345 108.800 0.050 0.000 2.462 247 G HA2 0.024 3.967 3.960 -0.027 0.000 0.220 247 G HA3 0.024 3.967 3.960 -0.027 0.000 0.220 247 G C 1.391 176.171 174.900 -0.199 0.000 1.121 247 G CA 0.743 45.731 45.100 -0.186 0.000 0.758 247 G HN 0.692 nan 8.290 nan 0.000 0.559 248 G N -0.130 108.577 108.800 -0.155 0.000 2.470 248 G HA2 -0.064 3.880 3.960 -0.027 0.000 0.220 248 G HA3 -0.064 3.880 3.960 -0.027 0.000 0.220 248 G C 0.902 175.839 174.900 0.061 0.000 1.121 248 G CA 0.307 45.309 45.100 -0.163 0.000 0.766 248 G HN 0.373 nan 8.290 nan 0.000 0.553 249 F N -0.418 119.818 119.950 0.478 0.000 2.735 249 F HA 0.513 5.025 4.527 -0.025 0.000 0.304 249 F C 1.345 177.530 175.800 0.641 0.000 1.119 249 F CA -0.394 57.973 58.000 0.611 0.000 1.280 249 F CB 0.479 39.891 39.000 0.685 0.000 0.994 249 F HN -0.017 nan 8.300 nan 0.000 0.520 250 L N -1.434 120.081 121.223 0.488 0.000 2.862 250 L HA 0.305 4.629 4.340 -0.027 0.000 0.169 250 L C 2.429 179.503 176.870 0.340 0.000 1.164 250 L CA 0.774 55.869 54.840 0.425 0.000 0.858 250 L CB -0.872 41.291 42.059 0.173 0.000 1.329 250 L HN -0.016 nan 8.230 nan 0.000 0.514 251 A N 0.990 123.912 122.820 0.169 0.000 1.917 251 A HA -0.130 4.174 4.320 -0.027 0.000 0.219 251 A C -0.439 177.246 177.584 0.169 0.000 1.182 251 A CA 2.013 54.139 52.037 0.147 0.000 0.633 251 A CB -1.884 17.123 19.000 0.011 0.000 0.819 251 A HN 0.267 nan 8.150 nan 0.000 0.448 252 P HA -0.125 nan 4.420 nan 0.000 0.219 252 P C 0.701 177.842 177.300 -0.264 0.000 1.146 252 P CA 1.112 64.136 63.100 -0.125 0.000 0.808 252 P CB -0.098 31.369 31.700 -0.387 0.000 0.779 253 F N -1.705 118.379 119.950 0.223 0.000 2.383 253 F HA 0.028 4.540 4.527 -0.026 0.000 0.287 253 F C 2.051 177.943 175.800 0.153 0.000 1.069 253 F CA 0.596 58.709 58.000 0.189 0.000 1.402 253 F CB -1.169 37.977 39.000 0.244 0.000 1.116 253 F HN -0.246 nan 8.300 nan 0.000 0.549 254 V N -3.109 116.991 119.914 0.309 0.000 3.661 254 V HA 0.632 4.736 4.120 -0.027 0.000 0.271 254 V C 0.691 176.832 176.094 0.078 0.000 1.315 254 V CA 0.514 62.907 62.300 0.155 0.000 1.072 254 V CB -0.176 31.687 31.823 0.067 0.000 0.830 254 V HN 0.124 nan 8.190 nan 0.000 0.443 255 A N 1.250 124.142 122.820 0.119 0.000 3.453 255 A HA 0.608 4.912 4.320 -0.027 0.000 0.262 255 A C -1.300 176.373 177.584 0.149 0.000 1.026 255 A CA -0.387 51.718 52.037 0.114 0.000 0.938 255 A CB 0.210 19.291 19.000 0.134 0.000 1.246 255 A HN 0.292 nan 8.150 nan 0.000 0.546 256 P HA -0.156 nan 4.420 nan 0.000 0.221 256 P C 0.232 177.590 177.300 0.097 0.000 1.145 256 P CA 1.161 64.339 63.100 0.130 0.000 0.795 256 P CB 0.294 32.056 31.700 0.104 0.000 0.775 257 D N -0.137 120.310 120.400 0.077 0.000 2.347 257 D HA 0.049 4.673 4.640 -0.027 0.000 0.215 257 D C 1.042 177.375 176.300 0.055 0.000 0.976 257 D CA 0.302 54.325 54.000 0.039 0.000 0.884 257 D CB -0.253 40.562 40.800 0.025 0.000 0.915 257 D HN 0.300 nan 8.370 nan 0.000 0.526 258 I N 1.592 122.246 120.570 0.139 0.000 2.517 258 I HA -0.033 4.121 4.170 -0.027 0.000 0.285 258 I C 0.068 176.285 176.117 0.166 0.000 1.106 258 I CA -0.215 61.211 61.300 0.210 0.000 1.402 258 I CB 1.138 39.353 38.000 0.357 0.000 1.399 258 I HN -0.343 nan 8.210 nan 0.000 0.535 259 V N 8.082 128.019 119.914 0.039 0.000 2.322 259 V HA 0.088 4.191 4.120 -0.027 0.000 0.258 259 V C 0.517 176.519 176.094 -0.154 0.000 1.074 259 V CA -0.152 62.065 62.300 -0.138 0.000 0.909 259 V CB -0.087 31.635 31.823 -0.167 0.000 1.090 259 V HN 0.927 nan 8.190 nan 0.000 0.486 260 W N 3.324 124.359 121.300 -0.442 0.000 2.592 260 W HA 0.269 4.913 4.660 -0.028 0.000 0.306 260 W C -0.003 176.108 176.519 -0.681 0.000 0.991 260 W CA 0.181 57.129 57.345 -0.662 0.000 1.430 260 W CB -0.100 28.568 29.460 -1.320 0.000 1.017 260 W HN 0.621 nan 8.180 nan 0.000 0.557 261 D N 0.782 120.278 120.400 -1.506 0.000 2.466 261 D HA 0.170 4.793 4.640 -0.027 0.000 0.271 261 D C 0.830 176.622 176.300 -0.846 0.000 1.193 261 D CA -0.483 52.588 54.000 -1.548 0.000 1.103 261 D CB -0.564 39.086 40.800 -1.917 0.000 1.184 261 D HN -0.235 nan 8.370 nan 0.000 0.593 262 F N -0.449 119.230 119.950 -0.452 0.000 2.664 262 F HA 0.134 4.645 4.527 -0.028 0.000 0.297 262 F C 2.274 177.943 175.800 -0.219 0.000 1.164 262 F CA 0.357 58.215 58.000 -0.235 0.000 1.472 262 F CB -0.517 38.417 39.000 -0.109 0.000 1.108 262 F HN 0.045 nan 8.300 nan 0.000 0.596 263 R N -0.153 120.228 120.500 -0.198 0.000 2.237 263 R HA 0.006 4.330 4.340 -0.027 0.000 0.219 263 R C 0.269 176.433 176.300 -0.226 0.000 1.080 263 R CA 0.471 56.432 56.100 -0.231 0.000 0.995 263 R CB -0.157 29.908 30.300 -0.391 0.000 0.875 263 R HN 0.220 nan 8.270 nan 0.000 0.462 264 L N 1.247 122.313 121.223 -0.262 0.000 2.264 264 L HA 0.218 4.542 4.340 -0.027 0.000 0.289 264 L C -1.699 175.122 176.870 -0.083 0.000 1.044 264 L CA -2.108 52.530 54.840 -0.337 0.000 0.807 264 L CB 1.442 43.261 42.059 -0.399 0.000 1.192 264 L HN -0.200 nan 8.230 nan 0.000 0.425 265 P HA -0.199 nan 4.420 nan 0.000 0.216 265 P C 1.194 178.639 177.300 0.242 0.000 1.157 265 P CA 1.585 64.786 63.100 0.168 0.000 0.880 265 P CB 0.137 31.949 31.700 0.186 0.000 0.791 266 R N -1.019 119.728 120.500 0.412 0.000 2.237 266 R HA 0.018 4.342 4.340 -0.027 0.000 0.219 266 R C 0.179 176.565 176.300 0.143 0.000 1.080 266 R CA 0.245 56.449 56.100 0.173 0.000 0.995 266 R CB -0.573 29.683 30.300 -0.074 0.000 0.875 266 R HN 0.104 nan 8.270 nan 0.000 0.462 267 V N 2.768 122.766 119.914 0.140 0.000 2.397 267 V HA -0.001 4.102 4.120 -0.027 0.000 0.262 267 V C 0.829 177.052 176.094 0.215 0.000 1.047 267 V CA 0.529 62.859 62.300 0.050 0.000 1.003 267 V CB 1.078 32.802 31.823 -0.165 0.000 1.037 267 V HN 0.138 nan 8.190 nan 0.000 0.480 268 K N 2.594 123.133 120.400 0.231 0.000 2.354 268 K HA 0.209 4.513 4.320 -0.027 0.000 0.194 268 K C 0.580 177.451 176.600 0.451 0.000 1.038 268 K CA 0.334 56.831 56.287 0.349 0.000 1.052 268 K CB 0.683 33.365 32.500 0.304 0.000 0.861 268 K HN 0.768 nan 8.250 nan 0.000 0.535 269 S N -0.266 115.601 115.700 0.278 0.000 2.547 269 S HA 0.679 5.133 4.470 -0.027 0.000 0.270 269 S C -0.726 173.692 174.600 -0.304 0.000 1.150 269 S CA -0.997 57.255 58.200 0.086 0.000 0.850 269 S CB 1.630 64.753 63.200 -0.128 0.000 1.118 269 S HN 0.015 nan 8.310 nan 0.000 0.461 270 I N 1.730 122.098 120.570 -0.336 0.000 2.722 270 I HA 0.615 4.769 4.170 -0.027 0.000 0.295 270 I C -0.545 175.430 176.117 -0.238 0.000 1.161 270 I CA -0.620 60.316 61.300 -0.608 0.000 1.032 270 I CB 2.691 40.152 38.000 -0.898 0.000 1.244 270 I HN 0.943 nan 8.210 nan 0.000 0.421 271 S N 3.627 119.201 115.700 -0.210 0.000 2.599 271 S HA 0.998 5.451 4.470 -0.027 0.000 0.294 271 S C -0.767 173.917 174.600 0.140 0.000 1.094 271 S CA -0.708 57.573 58.200 0.134 0.000 0.931 271 S CB 2.659 66.007 63.200 0.247 0.000 1.093 271 S HN 0.975 nan 8.310 nan 0.000 0.488 272 A N 0.895 123.936 122.820 0.368 0.000 2.608 272 A HA 0.767 5.070 4.320 -0.027 0.000 0.292 272 A C -0.830 177.041 177.584 0.479 0.000 1.066 272 A CA -0.850 51.436 52.037 0.416 0.000 0.676 272 A CB 1.117 20.421 19.000 0.507 0.000 1.277 272 A HN 0.850 nan 8.150 nan 0.000 0.413 273 S N 0.524 116.486 115.700 0.437 0.000 2.422 273 S HA 0.450 4.904 4.470 -0.027 0.000 0.298 273 S C 1.374 176.190 174.600 0.361 0.000 1.118 273 S CA 0.092 58.417 58.200 0.209 0.000 1.083 273 S CB 1.342 64.626 63.200 0.140 0.000 0.971 273 S HN 1.306 nan 8.310 nan 0.000 0.478 274 G N 1.960 110.877 108.800 0.195 0.000 2.422 274 G HA2 -0.185 3.758 3.960 -0.027 0.000 0.218 274 G HA3 -0.185 3.758 3.960 -0.027 0.000 0.218 274 G C 1.009 175.956 174.900 0.078 0.000 1.140 274 G CA 0.372 45.589 45.100 0.195 0.000 0.775 274 G HN 0.939 nan 8.290 nan 0.000 0.545 275 H N -0.601 118.525 119.070 0.094 0.000 2.543 275 H HA 0.351 4.890 4.556 -0.028 0.000 0.269 275 H C 1.388 176.738 175.328 0.037 0.000 1.005 275 H CA 0.131 56.200 56.048 0.035 0.000 1.146 275 H CB 0.264 30.020 29.762 -0.011 0.000 1.353 275 H HN 0.250 nan 8.280 nan 0.000 0.595 276 K N 0.562 121.145 120.400 0.304 0.000 4.047 276 K HA 0.151 4.454 4.320 -0.027 0.000 0.172 276 K C 0.698 177.305 176.600 0.011 0.000 1.146 276 K CA -0.427 55.953 56.287 0.156 0.000 1.760 276 K CB 0.029 32.716 32.500 0.312 0.000 2.442 276 K HN 0.023 nan 8.250 nan 0.000 0.539 277 F N 1.362 121.521 119.950 0.348 0.000 2.802 277 F HA 0.052 4.563 4.527 -0.026 0.000 0.300 277 F C 1.822 177.845 175.800 0.372 0.000 1.168 277 F CA 0.420 58.625 58.000 0.343 0.000 1.433 277 F CB -0.291 38.935 39.000 0.378 0.000 1.115 277 F HN 0.461 nan 8.300 nan 0.000 0.582 278 G N -0.517 108.457 108.800 0.290 0.000 2.744 278 G HA2 0.016 3.960 3.960 -0.027 0.000 0.211 278 G HA3 0.016 3.960 3.960 -0.027 0.000 0.211 278 G C 1.141 176.102 174.900 0.102 0.000 1.143 278 G CA 0.195 45.129 45.100 -0.277 0.000 0.788 278 G HN 0.457 nan 8.290 nan 0.000 0.534 279 L N -2.097 119.203 121.223 0.127 0.000 4.696 279 L HA -0.198 4.125 4.340 -0.027 0.000 0.425 279 L C 1.151 178.061 176.870 0.065 0.000 1.115 279 L CA -0.022 54.865 54.840 0.078 0.000 0.996 279 L CB -2.287 39.762 42.059 -0.017 0.000 2.077 279 L HN 0.391 nan 8.230 nan 0.000 0.792 280 A N 0.402 123.261 122.820 0.064 0.000 2.286 280 A HA 0.783 5.086 4.320 -0.027 0.000 0.286 280 A C -1.886 175.727 177.584 0.048 0.000 1.097 280 A CA -1.088 50.976 52.037 0.045 0.000 0.821 280 A CB 0.423 19.447 19.000 0.041 0.000 1.076 280 A HN 0.072 nan 8.150 nan 0.000 0.490 281 P HA 0.180 nan 4.420 nan 0.000 0.274 281 P C -0.377 176.931 177.300 0.014 0.000 1.237 281 P CA -0.236 62.841 63.100 -0.038 0.000 0.793 281 P CB 0.445 32.075 31.700 -0.118 0.000 0.977 282 L N 1.201 122.404 121.223 -0.033 0.000 2.678 282 L HA 0.057 4.380 4.340 -0.027 0.000 0.285 282 L C 1.570 178.452 176.870 0.019 0.000 1.233 282 L CA 1.565 56.358 54.840 -0.077 0.000 0.920 282 L CB -1.126 40.828 42.059 -0.175 0.000 1.176 282 L HN 0.916 nan 8.230 nan 0.000 0.495 283 G N 2.206 111.146 108.800 0.233 0.000 2.186 283 G HA2 -0.163 3.781 3.960 -0.027 0.000 0.130 283 G HA3 -0.163 3.781 3.960 -0.027 0.000 0.130 283 G C -0.509 174.362 174.900 -0.047 0.000 1.031 283 G CA -0.324 44.818 45.100 0.071 0.000 0.697 283 G HN 0.747 nan 8.290 nan 0.000 0.494 284 C N 0.624 119.892 119.300 -0.052 0.000 2.516 284 C HA 0.904 5.347 4.460 -0.027 0.000 0.338 284 C C 0.608 175.242 174.990 -0.593 0.000 1.132 284 C CA 0.670 59.465 59.018 -0.371 0.000 1.310 284 C CB 0.612 28.209 27.740 -0.237 0.000 1.898 284 C HN 1.424 nan 8.230 nan 0.000 0.452 285 G N 3.330 111.730 108.800 -0.666 0.000 2.680 285 G HA2 0.827 4.771 3.960 -0.027 0.000 0.290 285 G HA3 0.827 4.771 3.960 -0.027 0.000 0.290 285 G C -2.121 172.384 174.900 -0.658 0.000 1.355 285 G CA -0.574 44.236 45.100 -0.483 0.000 0.903 285 G HN 0.740 nan 8.290 nan 0.000 0.474 286 W N -0.763 120.630 121.300 0.154 0.000 3.138 286 W HA 0.580 5.223 4.660 -0.029 0.000 0.331 286 W C -0.954 175.700 176.519 0.225 0.000 1.166 286 W CA -0.882 56.590 57.345 0.212 0.000 1.212 286 W CB 2.568 32.212 29.460 0.306 0.000 1.399 286 W HN 0.422 nan 8.180 nan 0.000 0.514 287 V N 5.701 125.871 119.914 0.427 0.000 2.623 287 V HA 0.635 4.739 4.120 -0.027 0.000 0.304 287 V C -1.369 174.825 176.094 0.166 0.000 1.054 287 V CA -0.771 61.642 62.300 0.188 0.000 0.882 287 V CB 1.158 32.921 31.823 -0.099 0.000 1.002 287 V HN 0.433 nan 8.190 nan 0.000 0.424 288 I N 6.083 126.770 120.570 0.195 0.000 2.569 288 I HA 0.532 4.685 4.170 -0.027 0.000 0.296 288 I C -0.559 175.686 176.117 0.212 0.000 1.028 288 I CA -0.577 60.918 61.300 0.326 0.000 1.082 288 I CB 2.097 40.425 38.000 0.546 0.000 1.264 288 I HN 0.604 nan 8.210 nan 0.000 0.429 289 W N 4.393 125.870 121.300 0.295 0.000 2.627 289 W HA 0.402 5.045 4.660 -0.028 0.000 0.339 289 W C 1.377 177.814 176.519 -0.138 0.000 1.058 289 W CA -0.618 56.849 57.345 0.203 0.000 1.223 289 W CB 1.969 31.524 29.460 0.158 0.000 1.389 289 W HN 0.654 nan 8.180 nan 0.000 0.541 290 R N 0.586 121.080 120.500 -0.010 0.000 2.096 290 R HA -0.226 4.098 4.340 -0.027 0.000 0.240 290 R C -0.135 176.037 176.300 -0.213 0.000 1.139 290 R CA 2.517 58.363 56.100 -0.423 0.000 0.952 290 R CB 0.036 30.314 30.300 -0.037 0.000 0.854 290 R HN 0.659 nan 8.270 nan 0.000 0.436 291 D N -4.145 116.250 120.400 -0.008 0.000 2.779 291 D HA 0.031 4.654 4.640 -0.027 0.000 0.331 291 D C -0.151 176.162 176.300 0.022 0.000 1.331 291 D CA -0.699 53.297 54.000 -0.007 0.000 0.866 291 D CB 0.155 40.941 40.800 -0.022 0.000 1.409 291 D HN -0.103 nan 8.370 nan 0.000 0.486 292 E N -0.556 119.636 120.200 -0.012 0.000 2.118 292 E HA -0.196 4.137 4.350 -0.027 0.000 0.195 292 E C 0.982 177.549 176.600 -0.055 0.000 0.992 292 E CA 1.444 57.816 56.400 -0.047 0.000 0.804 292 E CB -0.028 29.643 29.700 -0.048 0.000 0.741 292 E HN 0.445 nan 8.360 nan 0.000 0.458 293 E N 0.324 120.515 120.200 -0.015 0.000 2.204 293 E HA -0.137 4.196 4.350 -0.027 0.000 0.195 293 E C 1.694 178.310 176.600 0.026 0.000 0.990 293 E CA 0.983 57.384 56.400 0.001 0.000 0.821 293 E CB -0.074 29.639 29.700 0.023 0.000 0.750 293 E HN 0.262 nan 8.360 nan 0.000 0.477 294 A N 0.156 123.014 122.820 0.063 0.000 2.119 294 A HA 0.050 4.354 4.320 -0.027 0.000 0.216 294 A C 0.773 178.383 177.584 0.042 0.000 1.152 294 A CA 0.242 52.377 52.037 0.163 0.000 0.708 294 A CB 0.040 19.242 19.000 0.336 0.000 0.805 294 A HN 0.201 nan 8.150 nan 0.000 0.460 295 L N 0.637 121.726 121.223 -0.222 0.000 2.318 295 L HA 0.536 4.859 4.340 -0.027 0.000 0.277 295 L C -2.957 173.644 176.870 -0.449 0.000 1.008 295 L CA -2.510 51.989 54.840 -0.569 0.000 0.846 295 L CB 1.367 42.833 42.059 -0.988 0.000 1.220 295 L HN -0.168 nan 8.230 nan 0.000 0.423 296 P HA 0.083 nan 4.420 nan 0.000 0.262 296 P C 0.074 176.999 177.300 -0.624 0.000 1.199 296 P CA -0.044 62.740 63.100 -0.526 0.000 0.763 296 P CB 0.560 31.737 31.700 -0.871 0.000 0.790 297 Q N 2.383 121.919 119.800 -0.440 0.000 2.234 297 Q HA -0.234 4.089 4.340 -0.027 0.000 0.206 297 Q C 0.698 176.411 176.000 -0.479 0.000 0.980 297 Q CA 1.586 57.150 55.803 -0.397 0.000 0.869 297 Q CB -0.468 28.119 28.738 -0.253 0.000 0.912 297 Q HN 0.389 nan 8.270 nan 0.000 0.436 298 E N 0.962 120.816 120.200 -0.576 0.000 2.401 298 E HA -0.046 4.287 4.350 -0.027 0.000 0.199 298 E C 1.429 177.621 176.600 -0.679 0.000 1.023 298 E CA 0.805 56.849 56.400 -0.593 0.000 0.859 298 E CB 0.030 29.377 29.700 -0.589 0.000 0.780 298 E HN 0.425 nan 8.360 nan 0.000 0.523 299 L N -0.242 120.509 121.223 -0.787 0.000 2.554 299 L HA 0.138 4.461 4.340 -0.027 0.000 0.225 299 L C 0.024 176.601 176.870 -0.488 0.000 1.104 299 L CA -0.189 54.259 54.840 -0.654 0.000 0.866 299 L CB 0.584 42.034 42.059 -1.016 0.000 1.047 299 L HN -0.080 nan 8.230 nan 0.000 0.468 300 V N 0.168 119.792 119.914 -0.484 0.000 2.439 300 V HA 0.230 4.334 4.120 -0.027 0.000 0.282 300 V C -0.538 175.451 176.094 -0.176 0.000 1.039 300 V CA -0.312 61.851 62.300 -0.229 0.000 0.913 300 V CB 1.291 32.952 31.823 -0.270 0.000 0.983 300 V HN -0.064 nan 8.190 nan 0.000 0.460 301 F N 3.116 123.067 119.950 0.002 0.000 2.375 301 F HA 0.426 4.937 4.527 -0.027 0.000 0.361 301 F C 0.764 176.588 175.800 0.040 0.000 1.117 301 F CA -0.534 57.488 58.000 0.037 0.000 1.037 301 F CB 0.744 39.803 39.000 0.099 0.000 1.192 301 F HN 0.475 nan 8.300 nan 0.000 0.452 302 N N 2.112 120.875 118.700 0.105 0.000 2.530 302 N HA 0.532 5.256 4.740 -0.027 0.000 0.273 302 N C -1.010 174.568 175.510 0.114 0.000 1.173 302 N CA -0.427 52.670 53.050 0.079 0.000 0.967 302 N CB 1.405 39.906 38.487 0.022 0.000 1.109 302 N HN 0.360 nan 8.380 nan 0.000 0.453 303 V N -1.413 118.556 119.914 0.092 0.000 3.007 303 V HA 0.432 4.535 4.120 -0.027 0.000 0.311 303 V C -0.781 175.369 176.094 0.092 0.000 1.120 303 V CA -1.213 61.145 62.300 0.096 0.000 0.980 303 V CB 1.972 33.848 31.823 0.087 0.000 1.033 303 V HN 0.417 nan 8.190 nan 0.000 0.429 304 D N 1.988 122.445 120.400 0.095 0.000 2.414 304 D HA 0.402 5.025 4.640 -0.027 0.000 0.242 304 D C -0.983 175.420 176.300 0.172 0.000 1.129 304 D CA 0.970 55.030 54.000 0.099 0.000 0.885 304 D CB 0.749 41.588 40.800 0.065 0.000 1.198 304 D HN 0.823 nan 8.370 nan 0.000 0.437 305 Y N 2.227 122.520 120.300 -0.013 0.000 2.287 305 Y HA 0.203 4.736 4.550 -0.028 0.000 0.321 305 Y C -0.876 175.010 175.900 -0.022 0.000 1.173 305 Y CA -1.007 57.078 58.100 -0.025 0.000 1.124 305 Y CB 0.338 38.779 38.460 -0.032 0.000 1.201 305 Y HN 0.201 nan 8.280 nan 0.000 0.421 306 L N 5.780 126.736 121.223 -0.445 0.000 3.677 306 L HA -0.167 4.156 4.340 -0.027 0.000 0.464 306 L C 1.270 178.028 176.870 -0.186 0.000 1.278 306 L CA 1.794 56.397 54.840 -0.396 0.000 0.806 306 L CB -1.546 40.132 42.059 -0.634 0.000 1.610 306 L HN 1.240 nan 8.230 nan 0.000 0.867 307 G N -2.729 106.008 108.800 -0.104 0.000 2.234 307 G HA2 -0.104 3.839 3.960 -0.027 0.000 0.260 307 G HA3 -0.104 3.839 3.960 -0.027 0.000 0.260 307 G C 0.773 175.658 174.900 -0.024 0.000 0.987 307 G CA 0.408 45.475 45.100 -0.055 0.000 0.625 307 G HN 1.322 nan 8.290 nan 0.000 0.532 308 G N -1.485 107.310 108.800 -0.010 0.000 3.212 308 G HA2 0.688 4.632 3.960 -0.027 0.000 0.188 308 G HA3 0.688 4.632 3.960 -0.027 0.000 0.188 308 G C -0.702 174.241 174.900 0.071 0.000 1.254 308 G CA -0.101 45.017 45.100 0.030 0.000 0.957 308 G HN 0.506 nan 8.290 nan 0.000 0.596 309 Q N -0.777 119.075 119.800 0.087 0.000 2.379 309 Q HA 0.503 4.826 4.340 -0.027 0.000 0.278 309 Q C -1.544 174.509 176.000 0.088 0.000 1.068 309 Q CA -0.595 55.264 55.803 0.093 0.000 0.816 309 Q CB 3.223 31.992 28.738 0.052 0.000 1.387 309 Q HN 0.545 nan 8.270 nan 0.000 0.413 310 I N -0.017 120.591 120.570 0.063 0.000 2.474 310 I HA 0.646 4.800 4.170 -0.027 0.000 0.294 310 I C -0.303 175.814 176.117 0.001 0.000 1.005 310 I CA -0.568 60.728 61.300 -0.006 0.000 1.113 310 I CB 1.558 39.463 38.000 -0.158 0.000 1.289 310 I HN 0.707 nan 8.210 nan 0.000 0.436 311 G N 3.993 112.797 108.800 0.006 0.000 2.415 311 G HA2 0.493 4.437 3.960 -0.027 0.000 0.269 311 G HA3 0.493 4.437 3.960 -0.027 0.000 0.269 311 G C -0.433 174.514 174.900 0.078 0.000 1.209 311 G CA -0.137 44.980 45.100 0.029 0.000 0.835 311 G HN 0.721 nan 8.290 nan 0.000 0.534 312 T N -1.095 113.549 114.554 0.149 0.000 2.861 312 T HA 0.652 4.985 4.350 -0.027 0.000 0.287 312 T C -1.395 173.535 174.700 0.382 0.000 1.003 312 T CA -0.837 61.405 62.100 0.237 0.000 0.977 312 T CB 1.846 70.838 68.868 0.207 0.000 0.996 312 T HN 0.502 nan 8.240 nan 0.000 0.448 313 F N 2.609 122.680 119.950 0.201 0.000 3.034 313 F HA 0.758 5.269 4.527 -0.027 0.000 0.371 313 F C -1.004 174.933 175.800 0.227 0.000 1.233 313 F CA -1.227 56.889 58.000 0.193 0.000 1.134 313 F CB 0.757 39.816 39.000 0.098 0.000 1.495 313 F HN 1.172 nan 8.300 nan 0.000 0.563 314 A N 5.692 128.625 122.820 0.188 0.000 2.604 314 A HA 0.661 4.964 4.320 -0.027 0.000 0.295 314 A C -0.346 177.267 177.584 0.048 0.000 1.067 314 A CA -0.574 51.481 52.037 0.031 0.000 0.683 314 A CB 0.987 20.072 19.000 0.141 0.000 1.281 314 A HN 0.574 nan 8.150 nan 0.000 0.407 315 I N 0.389 120.960 120.570 0.000 0.000 2.628 315 I HA 0.001 4.154 4.170 -0.027 0.000 0.255 315 I C 0.746 176.906 176.117 0.072 0.000 1.119 315 I CA 0.276 61.611 61.300 0.060 0.000 1.448 315 I CB -0.051 37.993 38.000 0.073 0.000 1.133 315 I HN 0.574 nan 8.210 nan 0.000 0.438 316 N N 0.300 119.023 118.700 0.038 0.000 2.445 316 N HA 0.136 4.860 4.740 -0.027 0.000 0.264 316 N C -0.000 175.618 175.510 0.181 0.000 1.227 316 N CA 0.043 53.131 53.050 0.063 0.000 0.963 316 N CB 1.623 40.089 38.487 -0.034 0.000 1.188 316 N HN -0.041 nan 8.380 nan 0.000 0.491 317 F N 0.160 120.129 119.950 0.031 0.000 2.138 317 F HA 0.275 4.786 4.527 -0.027 0.000 0.212 317 F C 0.681 176.551 175.800 0.116 0.000 1.162 317 F CA -0.156 57.893 58.000 0.082 0.000 1.251 317 F CB -0.426 38.600 39.000 0.044 0.000 1.676 317 F HN 0.201 nan 8.300 nan 0.000 0.409 318 S N 2.249 118.066 115.700 0.195 0.000 2.549 318 S HA 0.485 4.938 4.470 -0.027 0.000 0.283 318 S C -0.713 173.916 174.600 0.050 0.000 1.320 318 S CA -0.275 57.972 58.200 0.079 0.000 1.058 318 S CB -0.011 63.277 63.200 0.148 0.000 0.882 318 S HN 0.487 nan 8.310 nan 0.000 0.498 319 R N 1.266 121.780 120.500 0.024 0.000 2.753 319 R HA 0.360 4.683 4.340 -0.027 0.000 0.272 319 R C -3.635 172.657 176.300 -0.014 0.000 1.034 319 R CA -1.757 54.331 56.100 -0.019 0.000 0.869 319 R CB 0.297 30.544 30.300 -0.089 0.000 1.264 319 R HN 0.288 nan 8.270 nan 0.000 0.481 320 P HA 0.022 nan 4.420 nan 0.000 0.268 320 P C -0.071 177.218 177.300 -0.019 0.000 1.205 320 P CA 0.058 63.126 63.100 -0.053 0.000 0.771 320 P CB 1.304 32.965 31.700 -0.064 0.000 0.858 321 A N 3.119 125.938 122.820 -0.002 0.000 2.275 321 A HA 0.203 4.506 4.320 -0.027 0.000 0.212 321 A C 2.184 179.791 177.584 0.039 0.000 1.201 321 A CA 0.933 53.023 52.037 0.088 0.000 0.843 321 A CB -1.052 17.980 19.000 0.053 0.000 0.873 321 A HN 0.596 nan 8.150 nan 0.000 0.492 322 G N 0.084 108.874 108.800 -0.016 0.000 2.440 322 G HA2 -0.267 3.676 3.960 -0.027 0.000 0.218 322 G HA3 -0.267 3.676 3.960 -0.027 0.000 0.218 322 G C 1.452 176.339 174.900 -0.022 0.000 1.154 322 G CA 1.256 46.341 45.100 -0.025 0.000 0.767 322 G HN 0.540 nan 8.290 nan 0.000 0.552 323 Q N -0.359 119.416 119.800 -0.042 0.000 2.084 323 Q HA 0.004 4.328 4.340 -0.027 0.000 0.202 323 Q C 2.656 178.651 176.000 -0.008 0.000 0.978 323 Q CA 1.231 57.005 55.803 -0.048 0.000 0.844 323 Q CB -0.649 28.035 28.738 -0.089 0.000 0.898 323 Q HN 0.337 nan 8.270 nan 0.000 0.426 324 V N -0.005 119.921 119.914 0.020 0.000 2.548 324 V HA -0.162 3.941 4.120 -0.027 0.000 0.249 324 V C 1.726 177.917 176.094 0.161 0.000 1.055 324 V CA 1.202 63.576 62.300 0.123 0.000 1.065 324 V CB -0.170 31.778 31.823 0.208 0.000 0.681 324 V HN 0.385 nan 8.190 nan 0.000 0.462 325 I N 0.425 121.071 120.570 0.126 0.000 2.252 325 I HA -0.165 3.988 4.170 -0.027 0.000 0.245 325 I C 2.678 178.890 176.117 0.159 0.000 1.102 325 I CA 1.435 62.824 61.300 0.148 0.000 1.385 325 I CB -0.582 37.476 38.000 0.096 0.000 1.064 325 I HN 0.378 nan 8.210 nan 0.000 0.414 326 A N 0.151 123.022 122.820 0.084 0.000 1.930 326 A HA -0.281 4.023 4.320 -0.027 0.000 0.217 326 A C 2.232 179.876 177.584 0.100 0.000 1.175 326 A CA 1.877 53.959 52.037 0.076 0.000 0.627 326 A CB -0.600 18.397 19.000 -0.006 0.000 0.815 326 A HN 0.426 nan 8.150 nan 0.000 0.443 327 Q N -1.479 118.337 119.800 0.027 0.000 2.084 327 Q HA -0.221 4.103 4.340 -0.027 0.000 0.202 327 Q C 1.857 177.617 176.000 -0.399 0.000 0.978 327 Q CA 2.227 57.930 55.803 -0.167 0.000 0.844 327 Q CB -0.593 28.108 28.738 -0.062 0.000 0.898 327 Q HN 0.689 nan 8.270 nan 0.000 0.426 328 Y N -0.257 119.897 120.300 -0.242 0.000 2.181 328 Y HA -0.266 4.267 4.550 -0.029 0.000 0.288 328 Y C 2.015 177.930 175.900 0.024 0.000 1.146 328 Y CA 1.805 59.828 58.100 -0.128 0.000 1.164 328 Y CB -0.753 37.735 38.460 0.047 0.000 0.982 328 Y HN 0.389 nan 8.280 nan 0.000 0.515 329 Y N 1.022 121.295 120.300 -0.045 0.000 2.165 329 Y HA -0.213 4.324 4.550 -0.021 0.000 0.286 329 Y C 2.153 178.025 175.900 -0.048 0.000 1.155 329 Y CA 2.194 60.249 58.100 -0.075 0.000 1.164 329 Y CB -0.359 38.094 38.460 -0.012 0.000 0.978 329 Y HN 0.076 nan 8.280 nan 0.000 0.513 330 E N -0.030 120.111 120.200 -0.097 0.000 2.110 330 E HA -0.157 4.177 4.350 -0.027 0.000 0.193 330 E C 2.091 178.797 176.600 0.178 0.000 0.988 330 E CA 1.043 57.400 56.400 -0.072 0.000 0.804 330 E CB -0.627 29.135 29.700 0.104 0.000 0.745 330 E HN 0.472 nan 8.360 nan 0.000 0.458 331 F N 0.482 120.448 119.950 0.027 0.000 2.134 331 F HA -0.139 4.373 4.527 -0.026 0.000 0.299 331 F C 2.319 178.042 175.800 -0.128 0.000 1.097 331 F CA 0.567 58.568 58.000 0.003 0.000 1.264 331 F CB -1.049 37.924 39.000 -0.045 0.000 1.001 331 F HN 0.035 nan 8.300 nan 0.000 0.479 332 L N -0.315 120.839 121.223 -0.115 0.000 2.044 332 L HA -0.085 4.239 4.340 -0.027 0.000 0.205 332 L C 2.646 179.403 176.870 -0.189 0.000 1.075 332 L CA 1.439 56.148 54.840 -0.218 0.000 0.747 332 L CB -0.885 40.945 42.059 -0.381 0.000 0.903 332 L HN -0.021 nan 8.230 nan 0.000 0.435 333 R N -0.333 119.964 120.500 -0.339 0.000 2.075 333 R HA -0.077 4.247 4.340 -0.027 0.000 0.232 333 R C 2.072 178.272 176.300 -0.168 0.000 1.126 333 R CA 1.537 57.433 56.100 -0.340 0.000 0.963 333 R CB -0.221 29.633 30.300 -0.744 0.000 0.858 333 R HN 0.346 nan 8.270 nan 0.000 0.435 334 L N -0.777 120.384 121.223 -0.104 0.000 2.200 334 L HA 0.204 4.528 4.340 -0.027 0.000 0.200 334 L C 1.335 178.247 176.870 0.071 0.000 1.072 334 L CA 0.545 55.371 54.840 -0.023 0.000 0.787 334 L CB -0.594 41.411 42.059 -0.089 0.000 0.957 334 L HN 0.425 nan 8.230 nan 0.000 0.459 335 G N 0.389 109.274 108.800 0.142 0.000 2.806 335 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.236 335 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.236 335 G C 0.439 175.418 174.900 0.133 0.000 1.387 335 G CA 0.290 45.449 45.100 0.098 0.000 0.884 335 G HN 0.233 nan 8.290 nan 0.000 0.560 336 R N -0.018 120.552 120.500 0.116 0.000 2.105 336 R HA -0.078 4.246 4.340 -0.027 0.000 0.239 336 R C 2.571 178.951 176.300 0.133 0.000 1.135 336 R CA 1.785 58.008 56.100 0.204 0.000 0.967 336 R CB -0.266 30.178 30.300 0.241 0.000 0.861 336 R HN 0.741 nan 8.270 nan 0.000 0.442 337 E N 0.046 120.303 120.200 0.094 0.000 2.058 337 E HA -0.167 4.167 4.350 -0.027 0.000 0.194 337 E C 2.023 178.644 176.600 0.035 0.000 0.997 337 E CA 1.474 57.913 56.400 0.067 0.000 0.801 337 E CB -0.168 29.560 29.700 0.046 0.000 0.746 337 E HN 0.435 nan 8.360 nan 0.000 0.450 338 G N -0.565 108.247 108.800 0.020 0.000 2.402 338 G HA2 -0.251 3.692 3.960 -0.027 0.000 0.216 338 G HA3 -0.251 3.692 3.960 -0.027 0.000 0.216 338 G C 1.196 176.030 174.900 -0.109 0.000 1.162 338 G CA 0.762 45.840 45.100 -0.037 0.000 0.777 338 G HN 0.280 nan 8.290 nan 0.000 0.539 339 Y N 1.451 121.590 120.300 -0.268 0.000 2.181 339 Y HA -0.105 4.429 4.550 -0.027 0.000 0.288 339 Y C 3.352 179.052 175.900 -0.333 0.000 1.146 339 Y CA 1.801 59.615 58.100 -0.477 0.000 1.164 339 Y CB -0.506 37.181 38.460 -1.289 0.000 0.982 339 Y HN 0.143 nan 8.280 nan 0.000 0.515 340 T N -0.124 114.392 114.554 -0.064 0.000 2.720 340 T HA -0.199 4.135 4.350 -0.027 0.000 0.268 340 T C 1.806 176.561 174.700 0.092 0.000 1.037 340 T CA 1.714 63.882 62.100 0.112 0.000 1.144 340 T CB -0.191 68.779 68.868 0.169 0.000 0.864 340 T HN 0.286 nan 8.240 nan 0.000 0.444 341 K N 0.452 120.876 120.400 0.040 0.000 2.057 341 K HA -0.015 4.288 4.320 -0.027 0.000 0.206 341 K C 2.351 178.967 176.600 0.026 0.000 1.050 341 K CA 0.855 57.160 56.287 0.031 0.000 0.935 341 K CB -0.372 32.132 32.500 0.006 0.000 0.715 341 K HN 0.140 nan 8.250 nan 0.000 0.439 342 V N 1.842 121.750 119.914 -0.010 0.000 2.307 342 V HA -0.241 3.862 4.120 -0.027 0.000 0.245 342 V C 2.357 178.494 176.094 0.073 0.000 1.045 342 V CA 1.619 63.915 62.300 -0.007 0.000 1.024 342 V CB -0.412 31.358 31.823 -0.088 0.000 0.651 342 V HN 0.333 nan 8.190 nan 0.000 0.449 343 Q N -0.016 119.863 119.800 0.130 0.000 2.079 343 Q HA -0.172 4.151 4.340 -0.027 0.000 0.200 343 Q C 2.021 178.194 176.000 0.288 0.000 0.974 343 Q CA 1.577 57.518 55.803 0.231 0.000 0.840 343 Q CB -0.837 28.114 28.738 0.355 0.000 0.898 343 Q HN 0.733 nan 8.270 nan 0.000 0.430 344 N N 0.697 119.543 118.700 0.243 0.000 2.104 344 N HA -0.162 4.562 4.740 -0.027 0.000 0.190 344 N C 1.786 177.395 175.510 0.166 0.000 1.024 344 N CA 1.013 54.194 53.050 0.220 0.000 0.853 344 N CB -0.069 38.494 38.487 0.126 0.000 1.008 344 N HN 0.264 nan 8.380 nan 0.000 0.424 345 A N 0.505 123.385 122.820 0.100 0.000 1.902 345 A HA -0.133 4.171 4.320 -0.027 0.000 0.217 345 A C 2.374 179.993 177.584 0.059 0.000 1.181 345 A CA 1.547 53.615 52.037 0.052 0.000 0.623 345 A CB -0.663 18.346 19.000 0.015 0.000 0.818 345 A HN 0.186 nan 8.150 nan 0.000 0.443 346 S N -1.528 114.211 115.700 0.066 0.000 2.368 346 S HA -0.144 4.310 4.470 -0.027 0.000 0.225 346 S C 1.843 176.430 174.600 -0.022 0.000 1.030 346 S CA 1.552 59.768 58.200 0.026 0.000 0.999 346 S CB -0.533 62.671 63.200 0.006 0.000 0.844 346 S HN 0.645 nan 8.310 nan 0.000 0.459 347 Y N 1.832 122.160 120.300 0.047 0.000 2.224 347 Y HA -0.125 4.409 4.550 -0.027 0.000 0.289 347 Y C 2.693 178.603 175.900 0.017 0.000 1.146 347 Y CA 1.286 59.395 58.100 0.016 0.000 1.182 347 Y CB -0.516 37.947 38.460 0.005 0.000 0.983 347 Y HN 0.320 nan 8.280 nan 0.000 0.524 348 Q N -0.074 119.826 119.800 0.166 0.000 2.084 348 Q HA -0.169 4.154 4.340 -0.027 0.000 0.202 348 Q C 2.155 178.199 176.000 0.073 0.000 0.978 348 Q CA 2.098 57.954 55.803 0.089 0.000 0.844 348 Q CB -0.198 28.564 28.738 0.040 0.000 0.898 348 Q HN 0.355 nan 8.270 nan 0.000 0.426 349 V N 0.987 120.934 119.914 0.055 0.000 2.358 349 V HA -0.246 3.857 4.120 -0.027 0.000 0.246 349 V C 2.407 178.567 176.094 0.109 0.000 1.047 349 V CA 1.710 64.043 62.300 0.054 0.000 1.035 349 V CB -1.047 30.780 31.823 0.006 0.000 0.658 349 V HN 0.516 nan 8.190 nan 0.000 0.452 350 A N 0.136 123.009 122.820 0.089 0.000 1.877 350 A HA -0.147 4.157 4.320 -0.027 0.000 0.216 350 A C 2.436 180.045 177.584 0.042 0.000 1.186 350 A CA 2.200 54.277 52.037 0.066 0.000 0.620 350 A CB -0.865 18.153 19.000 0.030 0.000 0.822 350 A HN 0.570 nan 8.150 nan 0.000 0.443 351 A N -1.533 121.324 122.820 0.061 0.000 1.933 351 A HA -0.113 4.191 4.320 -0.027 0.000 0.218 351 A C 2.141 179.724 177.584 -0.001 0.000 1.175 351 A CA 1.757 53.802 52.037 0.014 0.000 0.628 351 A CB -0.822 18.201 19.000 0.038 0.000 0.814 351 A HN 0.760 nan 8.150 nan 0.000 0.444 352 Y N 0.626 120.882 120.300 -0.075 0.000 2.114 352 Y HA -0.184 4.349 4.550 -0.027 0.000 0.284 352 Y C 1.966 177.792 175.900 -0.123 0.000 1.143 352 Y CA 1.916 59.960 58.100 -0.094 0.000 1.135 352 Y CB -0.468 37.940 38.460 -0.086 0.000 0.980 352 Y HN 0.210 nan 8.280 nan 0.000 0.499 353 L N -0.265 120.851 121.223 -0.179 0.000 2.083 353 L HA -0.227 4.096 4.340 -0.027 0.000 0.209 353 L C 2.778 179.457 176.870 -0.318 0.000 1.083 353 L CA 1.156 55.817 54.840 -0.298 0.000 0.752 353 L CB -1.066 40.930 42.059 -0.105 0.000 0.899 353 L HN 0.365 nan 8.230 nan 0.000 0.433 354 A N -0.279 122.389 122.820 -0.252 0.000 1.877 354 A HA -0.280 4.024 4.320 -0.027 0.000 0.216 354 A C 2.160 179.413 177.584 -0.552 0.000 1.186 354 A CA 2.015 53.810 52.037 -0.403 0.000 0.620 354 A CB -0.639 18.125 19.000 -0.393 0.000 0.822 354 A HN 0.480 nan 8.150 nan 0.000 0.443 355 D N -0.693 119.464 120.400 -0.404 0.000 2.097 355 D HA -0.166 4.458 4.640 -0.027 0.000 0.195 355 D C 1.694 177.797 176.300 -0.330 0.000 0.989 355 D CA 1.416 55.210 54.000 -0.342 0.000 0.827 355 D CB -0.068 40.593 40.800 -0.231 0.000 0.966 355 D HN 0.382 nan 8.370 nan 0.000 0.456 356 E N 0.652 120.594 120.200 -0.429 0.000 2.047 356 E HA -0.099 4.235 4.350 -0.027 0.000 0.191 356 E C 2.508 178.924 176.600 -0.307 0.000 0.987 356 E CA 0.347 56.505 56.400 -0.404 0.000 0.799 356 E CB -0.347 28.980 29.700 -0.621 0.000 0.752 356 E HN 0.502 nan 8.360 nan 0.000 0.449 357 I N 1.236 121.582 120.570 -0.373 0.000 2.361 357 I HA -0.242 3.912 4.170 -0.027 0.000 0.251 357 I C 2.413 178.510 176.117 -0.034 0.000 1.133 357 I CA 0.904 61.971 61.300 -0.388 0.000 1.413 357 I CB -0.350 37.243 38.000 -0.678 0.000 1.073 357 I HN -0.015 nan 8.210 nan 0.000 0.424 358 A N 0.805 123.640 122.820 0.026 0.000 1.978 358 A HA -0.218 4.086 4.320 -0.027 0.000 0.220 358 A C 2.240 179.877 177.584 0.088 0.000 1.170 358 A CA 1.537 53.691 52.037 0.195 0.000 0.636 358 A CB -0.411 18.550 19.000 -0.065 0.000 0.810 358 A HN 0.359 nan 8.150 nan 0.000 0.448 359 K N -0.573 119.823 120.400 -0.008 0.000 2.432 359 K HA 0.152 4.455 4.320 -0.027 0.000 0.196 359 K C 1.193 177.801 176.600 0.014 0.000 1.038 359 K CA 0.517 56.795 56.287 -0.015 0.000 0.986 359 K CB -0.121 32.351 32.500 -0.048 0.000 0.782 359 K HN 0.504 nan 8.250 nan 0.000 0.485 360 L N -0.591 120.674 121.223 0.071 0.000 2.477 360 L HA 0.156 4.479 4.340 -0.027 0.000 0.220 360 L C 1.029 177.956 176.870 0.096 0.000 1.106 360 L CA -0.175 54.748 54.840 0.138 0.000 0.851 360 L CB 0.397 42.611 42.059 0.257 0.000 0.994 360 L HN 0.093 nan 8.230 nan 0.000 0.462 361 G N -0.523 108.186 108.800 -0.152 0.000 2.559 361 G HA2 0.326 4.269 3.960 -0.027 0.000 0.291 361 G HA3 0.326 4.269 3.960 -0.027 0.000 0.291 361 G C -2.909 171.447 174.900 -0.907 0.000 1.424 361 G CA -0.497 44.216 45.100 -0.645 0.000 0.786 361 G HN -0.327 nan 8.290 nan 0.000 0.485 362 P HA 0.252 nan 4.420 nan 0.000 0.249 362 P C -1.344 175.757 177.300 -0.332 0.000 1.737 362 P CA 0.108 62.981 63.100 -0.379 0.000 1.128 362 P CB -0.479 31.083 31.700 -0.230 0.000 1.942 363 Y N 0.268 120.580 120.300 0.021 0.000 2.487 363 Y HA 0.584 5.118 4.550 -0.027 0.000 0.337 363 Y C 0.771 176.651 175.900 -0.034 0.000 1.076 363 Y CA -1.573 56.502 58.100 -0.042 0.000 1.115 363 Y CB 1.384 39.694 38.460 -0.250 0.000 1.235 363 Y HN 0.130 nan 8.280 nan 0.000 0.468 364 E N 1.525 121.786 120.200 0.102 0.000 2.185 364 E HA 0.451 4.785 4.350 -0.027 0.000 0.261 364 E C -1.985 174.625 176.600 0.018 0.000 0.879 364 E CA -0.622 55.842 56.400 0.107 0.000 0.756 364 E CB 0.379 30.127 29.700 0.080 0.000 1.152 364 E HN 0.341 nan 8.360 nan 0.000 0.416 365 F N 4.548 124.577 119.950 0.132 0.000 2.384 365 F HA 0.352 4.862 4.527 -0.028 0.000 0.338 365 F C 1.272 177.128 175.800 0.093 0.000 1.103 365 F CA -0.335 57.740 58.000 0.125 0.000 1.157 365 F CB 0.815 39.854 39.000 0.065 0.000 1.167 365 F HN 0.565 nan 8.300 nan 0.000 0.529 366 I N 0.628 121.333 120.570 0.225 0.000 3.172 366 I HA 0.059 4.213 4.170 -0.027 0.000 0.278 366 I C 0.173 176.385 176.117 0.158 0.000 1.174 366 I CA 0.632 62.026 61.300 0.157 0.000 1.445 366 I CB 0.623 38.684 38.000 0.101 0.000 1.175 366 I HN 0.464 nan 8.210 nan 0.000 0.447 367 C N 0.956 120.371 119.300 0.190 0.000 2.535 367 C HA 0.469 4.913 4.460 -0.027 0.000 0.319 367 C C 0.959 176.051 174.990 0.169 0.000 1.171 367 C CA -0.244 58.853 59.018 0.131 0.000 1.394 367 C CB 0.782 28.569 27.740 0.078 0.000 1.990 367 C HN 0.484 nan 8.230 nan 0.000 0.466 368 T N 0.368 114.969 114.554 0.079 0.000 3.252 368 T HA 0.408 4.742 4.350 -0.027 0.000 0.286 368 T C 1.073 175.777 174.700 0.006 0.000 1.013 368 T CA 0.692 62.795 62.100 0.005 0.000 0.914 368 T CB 0.029 68.834 68.868 -0.104 0.000 1.131 368 T HN 2.195 nan 8.240 nan 0.000 0.529 369 G N 2.229 111.055 108.800 0.044 0.000 2.198 369 G HA2 -0.268 3.675 3.960 -0.027 0.000 0.257 369 G HA3 -0.268 3.675 3.960 -0.027 0.000 0.257 369 G C -0.068 174.945 174.900 0.187 0.000 1.042 369 G CA -0.438 44.734 45.100 0.121 0.000 0.791 369 G HN 0.687 nan 8.290 nan 0.000 0.502 370 R N 0.371 120.909 120.500 0.064 0.000 2.234 370 R HA 0.304 4.627 4.340 -0.027 0.000 0.324 370 R C -0.870 175.356 176.300 -0.123 0.000 1.054 370 R CA -1.430 54.655 56.100 -0.025 0.000 0.912 370 R CB 1.320 31.605 30.300 -0.026 0.000 1.030 370 R HN 0.124 nan 8.270 nan 0.000 0.455 371 P HA -0.194 nan 4.420 nan 0.000 0.221 371 P C 0.173 177.384 177.300 -0.150 0.000 1.145 371 P CA 1.284 63.997 63.100 -0.645 0.000 0.795 371 P CB 0.280 31.456 31.700 -0.873 0.000 0.775 372 D N -0.595 119.778 120.400 -0.046 0.000 2.349 372 D HA -0.070 4.554 4.640 -0.027 0.000 0.215 372 D C 1.347 177.798 176.300 0.253 0.000 1.016 372 D CA 0.518 54.586 54.000 0.112 0.000 0.870 372 D CB -0.424 40.408 40.800 0.055 0.000 0.917 372 D HN 0.270 nan 8.370 nan 0.000 0.524 373 E N -0.440 119.830 120.200 0.116 0.000 2.434 373 E HA 0.392 4.725 4.350 -0.027 0.000 0.207 373 E C 1.009 177.462 176.600 -0.245 0.000 0.929 373 E CA 0.289 56.766 56.400 0.129 0.000 1.001 373 E CB 1.271 31.001 29.700 0.050 0.000 1.016 373 E HN 0.298 nan 8.360 nan 0.000 0.502 374 G N 1.413 109.838 108.800 -0.626 0.000 2.393 374 G HA2 0.271 4.215 3.960 -0.027 0.000 0.264 374 G HA3 0.271 4.215 3.960 -0.027 0.000 0.264 374 G C -1.124 173.198 174.900 -0.964 0.000 1.221 374 G CA -0.621 43.623 45.100 -1.426 0.000 0.912 374 G HN 0.096 nan 8.290 nan 0.000 0.483 375 I N -1.186 118.964 120.570 -0.699 0.000 3.110 375 I HA 0.651 4.804 4.170 -0.027 0.000 0.314 375 I C -2.380 173.499 176.117 -0.398 0.000 1.020 375 I CA -2.415 58.587 61.300 -0.497 0.000 1.169 375 I CB 1.791 39.493 38.000 -0.496 0.000 1.437 375 I HN 0.098 nan 8.210 nan 0.000 0.595 376 P HA 0.304 nan 4.420 nan 0.000 0.244 376 P C -1.040 176.117 177.300 -0.239 0.000 1.769 376 P CA 0.122 62.856 63.100 -0.611 0.000 1.102 376 P CB 0.070 31.298 31.700 -0.787 0.000 1.937 377 A N 1.684 124.416 122.820 -0.146 0.000 2.556 377 A HA 0.713 5.016 4.320 -0.027 0.000 0.294 377 A C -1.189 176.399 177.584 0.007 0.000 1.091 377 A CA -0.646 51.343 52.037 -0.081 0.000 0.704 377 A CB 1.549 20.479 19.000 -0.115 0.000 1.300 377 A HN 0.078 nan 8.150 nan 0.000 0.406 378 V N 0.190 120.138 119.914 0.057 0.000 2.444 378 V HA 0.561 4.665 4.120 -0.027 0.000 0.294 378 V C -0.667 175.547 176.094 0.199 0.000 1.022 378 V CA -0.498 61.897 62.300 0.159 0.000 0.850 378 V CB 1.032 32.956 31.823 0.167 0.000 0.992 378 V HN 1.077 nan 8.190 nan 0.000 0.426 379 C N 7.885 127.332 119.300 0.244 0.000 2.481 379 C HA 0.920 5.364 4.460 -0.027 0.000 0.324 379 C C -0.882 174.182 174.990 0.124 0.000 1.170 379 C CA -0.698 58.390 59.018 0.117 0.000 1.361 379 C CB 0.096 27.881 27.740 0.075 0.000 1.977 379 C HN 0.863 nan 8.230 nan 0.000 0.459 380 F N 3.966 123.740 119.950 -0.294 0.000 2.662 380 F HA 0.866 5.377 4.527 -0.028 0.000 0.312 380 F C -0.999 174.571 175.800 -0.384 0.000 1.113 380 F CA -1.003 56.703 58.000 -0.490 0.000 0.951 380 F CB 1.064 39.381 39.000 -1.138 0.000 1.344 380 F HN 0.653 nan 8.300 nan 0.000 0.462 381 K N 1.190 121.457 120.400 -0.222 0.000 2.480 381 K HA 0.739 5.042 4.320 -0.027 0.000 0.258 381 K C -1.725 174.902 176.600 0.046 0.000 0.990 381 K CA -1.016 55.149 56.287 -0.202 0.000 0.857 381 K CB 2.336 34.740 32.500 -0.159 0.000 1.384 381 K HN 0.833 nan 8.250 nan 0.000 0.446 382 L N 2.154 123.407 121.223 0.050 0.000 2.426 382 L HA 0.210 4.533 4.340 -0.027 0.000 0.271 382 L C 0.233 177.127 176.870 0.040 0.000 1.169 382 L CA -0.494 54.419 54.840 0.122 0.000 0.836 382 L CB 0.525 42.597 42.059 0.022 0.000 1.112 382 L HN 0.589 nan 8.230 nan 0.000 0.465 383 K N 2.019 122.438 120.400 0.032 0.000 2.485 383 K HA 0.005 4.308 4.320 -0.027 0.000 0.277 383 K C -0.520 176.072 176.600 -0.012 0.000 0.990 383 K CA -0.430 55.862 56.287 0.009 0.000 0.994 383 K CB 0.247 32.746 32.500 -0.003 0.000 0.906 383 K HN 0.447 nan 8.250 nan 0.000 0.488 384 D N 1.211 121.606 120.400 -0.008 0.000 2.493 384 D HA -0.010 4.613 4.640 -0.027 0.000 0.240 384 D C 1.281 177.570 176.300 -0.020 0.000 1.142 384 D CA 1.286 55.278 54.000 -0.014 0.000 0.872 384 D CB 0.815 41.611 40.800 -0.008 0.000 1.173 384 D HN 0.824 nan 8.370 nan 0.000 0.467 385 G N 2.141 110.926 108.800 -0.025 0.000 2.179 385 G HA2 -0.254 3.689 3.960 -0.027 0.000 0.260 385 G HA3 -0.254 3.689 3.960 -0.027 0.000 0.260 385 G C 0.122 174.999 174.900 -0.038 0.000 0.977 385 G CA -0.050 45.034 45.100 -0.027 0.000 0.641 385 G HN 0.489 nan 8.290 nan 0.000 0.533 386 E N 0.988 121.159 120.200 -0.049 0.000 2.197 386 E HA 0.487 4.821 4.350 -0.027 0.000 0.281 386 E C -0.991 175.551 176.600 -0.097 0.000 0.995 386 E CA -0.470 55.887 56.400 -0.070 0.000 0.808 386 E CB 1.741 31.393 29.700 -0.079 0.000 1.093 386 E HN 0.294 nan 8.360 nan 0.000 0.394 387 D N 4.124 124.460 120.400 -0.107 0.000 2.420 387 D HA 0.178 4.802 4.640 -0.027 0.000 0.255 387 D C -1.687 174.510 176.300 -0.172 0.000 1.185 387 D CA -1.587 52.331 54.000 -0.136 0.000 0.904 387 D CB 1.267 42.016 40.800 -0.086 0.000 1.102 387 D HN 0.128 nan 8.370 nan 0.000 0.534 388 P HA 0.159 nan 4.420 nan 0.000 0.242 388 P C 0.862 178.044 177.300 -0.196 0.000 1.197 388 P CA 0.534 63.456 63.100 -0.297 0.000 0.765 388 P CB 0.500 31.885 31.700 -0.526 0.000 0.936 389 G N -0.475 108.216 108.800 -0.181 0.000 2.179 389 G HA2 -0.190 3.753 3.960 -0.027 0.000 0.220 389 G HA3 -0.190 3.753 3.960 -0.027 0.000 0.220 389 G C -0.150 174.798 174.900 0.080 0.000 0.990 389 G CA 0.032 45.124 45.100 -0.012 0.000 0.646 389 G HN 0.570 nan 8.290 nan 0.000 0.517 390 Y N -0.782 119.544 120.300 0.043 0.000 2.655 390 Y HA 0.805 5.339 4.550 -0.027 0.000 0.336 390 Y C -0.052 175.881 175.900 0.055 0.000 1.154 390 Y CA -0.830 57.302 58.100 0.054 0.000 1.055 390 Y CB 0.653 39.148 38.460 0.058 0.000 1.295 390 Y HN 0.636 nan 8.280 nan 0.000 0.465 391 T N -1.077 113.640 114.554 0.272 0.000 2.950 391 T HA 0.446 4.779 4.350 -0.027 0.000 0.288 391 T C 0.526 175.366 174.700 0.233 0.000 1.035 391 T CA -1.010 61.187 62.100 0.163 0.000 1.028 391 T CB 1.310 70.288 68.868 0.184 0.000 1.109 391 T HN 0.849 nan 8.240 nan 0.000 0.514 392 L N -0.030 121.196 121.223 0.005 0.000 2.362 392 L HA -0.023 4.301 4.340 -0.027 0.000 0.219 392 L C 2.037 178.843 176.870 -0.107 0.000 1.134 392 L CA 1.049 55.835 54.840 -0.090 0.000 0.807 392 L CB -0.686 41.170 42.059 -0.339 0.000 0.927 392 L HN 0.696 nan 8.230 nan 0.000 0.447 393 Y N 0.211 120.522 120.300 0.019 0.000 2.200 393 Y HA -0.219 4.314 4.550 -0.028 0.000 0.290 393 Y C 2.441 178.353 175.900 0.019 0.000 1.137 393 Y CA 0.959 59.067 58.100 0.013 0.000 1.163 393 Y CB -0.490 37.982 38.460 0.020 0.000 0.988 393 Y HN 0.205 nan 8.280 nan 0.000 0.518 394 D N -0.241 120.285 120.400 0.210 0.000 2.097 394 D HA -0.162 4.461 4.640 -0.027 0.000 0.195 394 D C 2.228 178.544 176.300 0.027 0.000 0.989 394 D CA 1.014 55.090 54.000 0.127 0.000 0.827 394 D CB -0.575 40.326 40.800 0.168 0.000 0.966 394 D HN 0.208 nan 8.370 nan 0.000 0.456 395 L N 0.701 121.910 121.223 -0.023 0.000 2.046 395 L HA -0.132 4.191 4.340 -0.027 0.000 0.208 395 L C 2.346 179.153 176.870 -0.105 0.000 1.077 395 L CA 1.545 56.286 54.840 -0.165 0.000 0.747 395 L CB -0.938 40.981 42.059 -0.233 0.000 0.896 395 L HN -0.079 nan 8.230 nan 0.000 0.432 396 S N -0.945 114.736 115.700 -0.032 0.000 2.370 396 S HA -0.283 4.170 4.470 -0.027 0.000 0.226 396 S C 2.083 176.700 174.600 0.028 0.000 1.033 396 S CA 1.659 59.865 58.200 0.010 0.000 1.011 396 S CB -0.402 62.830 63.200 0.053 0.000 0.852 396 S HN 0.649 nan 8.310 nan 0.000 0.457 397 E N 0.321 120.541 120.200 0.033 0.000 2.077 397 E HA -0.165 4.168 4.350 -0.027 0.000 0.193 397 E C 2.376 178.966 176.600 -0.017 0.000 0.989 397 E CA 0.900 57.312 56.400 0.021 0.000 0.800 397 E CB -0.126 29.590 29.700 0.027 0.000 0.746 397 E HN 0.465 nan 8.360 nan 0.000 0.452 398 R N 0.137 120.606 120.500 -0.053 0.000 2.092 398 R HA -0.079 4.244 4.340 -0.027 0.000 0.231 398 R C 2.611 178.882 176.300 -0.047 0.000 1.119 398 R CA 1.012 57.051 56.100 -0.102 0.000 0.970 398 R CB -0.346 29.860 30.300 -0.157 0.000 0.864 398 R HN 0.317 nan 8.270 nan 0.000 0.440 399 L N 0.206 121.424 121.223 -0.010 0.000 2.131 399 L HA -0.124 4.200 4.340 -0.027 0.000 0.210 399 L C 2.686 179.667 176.870 0.184 0.000 1.092 399 L CA 1.047 55.950 54.840 0.105 0.000 0.759 399 L CB -0.368 41.732 42.059 0.069 0.000 0.903 399 L HN 0.149 nan 8.230 nan 0.000 0.435 400 R N 0.547 121.105 120.500 0.097 0.000 2.237 400 R HA -0.111 4.213 4.340 -0.027 0.000 0.219 400 R C 2.070 178.386 176.300 0.025 0.000 1.080 400 R CA 0.730 56.875 56.100 0.076 0.000 0.995 400 R CB -0.067 30.261 30.300 0.047 0.000 0.875 400 R HN 0.382 nan 8.270 nan 0.000 0.462 401 L N 0.081 121.307 121.223 0.004 0.000 2.376 401 L HA -0.053 4.270 4.340 -0.027 0.000 0.219 401 L C 1.571 178.421 176.870 -0.033 0.000 1.133 401 L CA 0.655 55.475 54.840 -0.033 0.000 0.816 401 L CB -0.061 41.953 42.059 -0.074 0.000 0.933 401 L HN 0.032 nan 8.230 nan 0.000 0.449 402 R N -0.197 120.302 120.500 -0.002 0.000 2.432 402 R HA 0.256 4.579 4.340 -0.027 0.000 0.260 402 R C 1.204 177.344 176.300 -0.267 0.000 0.935 402 R CA 0.569 56.626 56.100 -0.072 0.000 1.080 402 R CB 0.419 30.755 30.300 0.060 0.000 1.155 402 R HN 0.316 nan 8.270 nan 0.000 0.531 403 G N 0.146 108.844 108.800 -0.170 0.000 2.175 403 G HA2 -0.240 3.703 3.960 -0.027 0.000 0.244 403 G HA3 -0.240 3.703 3.960 -0.027 0.000 0.244 403 G C -0.269 174.526 174.900 -0.174 0.000 0.982 403 G CA -0.161 44.814 45.100 -0.208 0.000 0.641 403 G HN 0.295 nan 8.290 nan 0.000 0.527 404 W N 1.203 122.496 121.300 -0.011 0.000 2.261 404 W HA 0.632 5.277 4.660 -0.026 0.000 0.323 404 W C 0.798 177.303 176.519 -0.023 0.000 1.243 404 W CA -0.550 56.778 57.345 -0.029 0.000 1.210 404 W CB 0.655 30.096 29.460 -0.032 0.000 1.149 404 W HN 0.066 nan 8.180 nan 0.000 0.562 405 Q N 2.391 122.336 119.800 0.242 0.000 2.456 405 Q HA 0.358 4.682 4.340 -0.027 0.000 0.252 405 Q C -1.073 174.991 176.000 0.105 0.000 1.042 405 Q CA -0.545 55.339 55.803 0.134 0.000 0.766 405 Q CB 1.607 30.398 28.738 0.088 0.000 1.196 405 Q HN 0.245 nan 8.270 nan 0.000 0.504 406 V N 4.917 124.887 119.914 0.094 0.000 2.304 406 V HA 0.323 4.426 4.120 -0.027 0.000 0.278 406 V C -1.985 174.152 176.094 0.071 0.000 1.018 406 V CA -1.804 60.528 62.300 0.053 0.000 0.814 406 V CB 1.150 32.986 31.823 0.022 0.000 1.021 406 V HN 0.588 nan 8.190 nan 0.000 0.440 407 P HA 0.364 nan 4.420 nan 0.000 0.271 407 P C -0.714 176.678 177.300 0.153 0.000 1.216 407 P CA -0.025 63.193 63.100 0.197 0.000 0.776 407 P CB 1.598 33.468 31.700 0.283 0.000 0.881 408 A N 3.830 126.738 122.820 0.145 0.000 2.343 408 A HA 0.807 5.110 4.320 -0.027 0.000 0.308 408 A C -0.827 176.801 177.584 0.073 0.000 1.092 408 A CA -0.528 51.421 52.037 -0.146 0.000 0.751 408 A CB 0.574 19.424 19.000 -0.250 0.000 1.203 408 A HN 0.547 nan 8.150 nan 0.000 0.452 409 F N -0.481 119.407 119.950 -0.102 0.000 2.686 409 F HA 0.785 5.296 4.527 -0.028 0.000 0.311 409 F C -0.015 175.775 175.800 -0.016 0.000 1.128 409 F CA -0.602 57.424 58.000 0.044 0.000 0.946 409 F CB 1.043 40.094 39.000 0.086 0.000 1.336 409 F HN 0.494 nan 8.300 nan 0.000 0.457 410 T N 0.526 115.237 114.554 0.262 0.000 2.882 410 T HA 0.662 4.995 4.350 -0.027 0.000 0.287 410 T C -0.073 174.741 174.700 0.191 0.000 0.992 410 T CA -0.730 61.444 62.100 0.123 0.000 1.076 410 T CB 1.065 70.011 68.868 0.130 0.000 0.961 410 T HN 0.749 nan 8.240 nan 0.000 0.490 411 L N 1.704 122.972 121.223 0.075 0.000 2.475 411 L HA 0.563 4.886 4.340 -0.027 0.000 0.250 411 L C 1.444 178.304 176.870 -0.016 0.000 1.224 411 L CA -0.582 54.293 54.840 0.058 0.000 0.821 411 L CB 0.035 42.104 42.059 0.017 0.000 1.141 411 L HN 0.974 nan 8.230 nan 0.000 0.494 412 G N -1.570 107.166 108.800 -0.106 0.000 2.702 412 G HA2 0.539 4.482 3.960 -0.027 0.000 0.254 412 G HA3 0.539 4.482 3.960 -0.027 0.000 0.254 412 G C 0.317 175.176 174.900 -0.069 0.000 1.380 412 G CA -0.109 44.927 45.100 -0.107 0.000 1.042 412 G HN 0.965 nan 8.290 nan 0.000 0.557 413 G N -0.080 108.687 108.800 -0.056 0.000 2.660 413 G HA2 -0.315 3.629 3.960 -0.027 0.000 0.321 413 G HA3 -0.315 3.629 3.960 -0.027 0.000 0.321 413 G C 0.790 175.672 174.900 -0.030 0.000 1.246 413 G CA 1.120 46.197 45.100 -0.037 0.000 1.000 413 G HN 0.748 nan 8.290 nan 0.000 0.550 414 E N 1.452 121.633 120.200 -0.032 0.000 2.437 414 E HA 0.566 4.899 4.350 -0.027 0.000 0.189 414 E C 1.525 178.110 176.600 -0.025 0.000 1.054 414 E CA 0.902 57.286 56.400 -0.027 0.000 0.874 414 E CB 0.328 30.009 29.700 -0.031 0.000 1.011 414 E HN 0.923 nan 8.360 nan 0.000 0.474 415 A N -0.044 122.761 122.820 -0.026 0.000 2.631 415 A HA 0.093 4.396 4.320 -0.027 0.000 0.294 415 A C 1.626 179.200 177.584 -0.015 0.000 1.156 415 A CA 0.059 52.083 52.037 -0.021 0.000 0.963 415 A CB -0.493 18.495 19.000 -0.020 0.000 1.202 415 A HN 0.219 nan 8.150 nan 0.000 0.523 416 T N -1.598 112.949 114.554 -0.011 0.000 2.977 416 T HA -0.166 4.167 4.350 -0.027 0.000 0.271 416 T C 1.150 175.856 174.700 0.010 0.000 1.105 416 T CA 1.459 63.560 62.100 0.002 0.000 1.116 416 T CB -0.324 68.545 68.868 0.002 0.000 0.878 416 T HN 0.584 nan 8.240 nan 0.000 0.509 417 D N 0.563 120.963 120.400 0.000 0.000 2.339 417 D HA 0.051 4.674 4.640 -0.027 0.000 0.217 417 D C 0.352 176.644 176.300 -0.012 0.000 1.050 417 D CA -0.336 53.665 54.000 0.002 0.000 0.856 417 D CB -0.126 40.674 40.800 -0.001 0.000 0.922 417 D HN 0.457 nan 8.370 nan 0.000 0.518 418 I N 1.645 122.199 120.570 -0.026 0.000 2.321 418 I HA 0.179 4.333 4.170 -0.027 0.000 0.291 418 I C -0.327 175.728 176.117 -0.103 0.000 0.998 418 I CA -0.881 60.383 61.300 -0.060 0.000 1.227 418 I CB 2.093 40.060 38.000 -0.055 0.000 1.368 418 I HN -0.262 nan 8.210 nan 0.000 0.466 419 V N 7.370 127.184 119.914 -0.167 0.000 2.427 419 V HA 0.461 4.564 4.120 -0.027 0.000 0.286 419 V C 0.087 175.923 176.094 -0.430 0.000 1.034 419 V CA -0.561 61.557 62.300 -0.304 0.000 0.893 419 V CB 1.811 33.407 31.823 -0.379 0.000 0.982 419 V HN 0.558 nan 8.190 nan 0.000 0.452 420 V N 2.802 122.342 119.914 -0.624 0.000 3.001 420 V HA 0.766 4.870 4.120 -0.027 0.000 0.314 420 V C -0.605 174.932 176.094 -0.928 0.000 1.099 420 V CA -0.968 60.890 62.300 -0.736 0.000 0.989 420 V CB 2.123 33.562 31.823 -0.640 0.000 1.040 420 V HN 0.875 nan 8.190 nan 0.000 0.434 421 M N 3.170 122.213 119.600 -0.928 0.000 2.321 421 M HA 0.658 5.121 4.480 -0.027 0.000 0.315 421 M C -0.792 175.204 176.300 -0.507 0.000 1.052 421 M CA -0.618 54.230 55.300 -0.753 0.000 0.936 421 M CB 1.676 33.719 32.600 -0.928 0.000 1.639 421 M HN 0.961 nan 8.290 nan 0.000 0.433 422 R N 5.343 125.741 120.500 -0.169 0.000 2.561 422 R HA 0.684 5.007 4.340 -0.027 0.000 0.297 422 R C -1.986 174.339 176.300 0.042 0.000 0.969 422 R CA -0.498 55.613 56.100 0.019 0.000 0.879 422 R CB 1.414 31.851 30.300 0.228 0.000 1.178 422 R HN 0.841 nan 8.270 nan 0.000 0.445 423 I N 5.040 125.627 120.570 0.028 0.000 2.389 423 I HA 0.318 4.471 4.170 -0.027 0.000 0.288 423 I C -0.343 175.724 176.117 -0.084 0.000 0.999 423 I CA -0.920 60.361 61.300 -0.032 0.000 1.129 423 I CB 1.913 39.909 38.000 -0.007 0.000 1.288 423 I HN 0.395 nan 8.210 nan 0.000 0.444 424 M N 5.228 124.726 119.600 -0.170 0.000 2.157 424 M HA 0.281 4.745 4.480 -0.027 0.000 0.354 424 M C -0.771 175.408 176.300 -0.202 0.000 1.170 424 M CA -0.495 54.665 55.300 -0.233 0.000 1.060 424 M CB 0.968 33.362 32.600 -0.343 0.000 1.615 424 M HN 0.535 nan 8.290 nan 0.000 0.460 425 C N 5.007 124.271 119.300 -0.060 0.000 2.184 425 C HA 0.497 4.941 4.460 -0.027 0.000 0.328 425 C C 0.833 175.904 174.990 0.133 0.000 1.081 425 C CA -0.894 58.197 59.018 0.121 0.000 1.533 425 C CB -0.666 27.184 27.740 0.183 0.000 1.905 425 C HN 0.794 nan 8.230 nan 0.000 0.439 426 R N 0.810 121.364 120.500 0.089 0.000 2.606 426 R HA 0.534 4.857 4.340 -0.027 0.000 0.249 426 R C 0.401 176.781 176.300 0.134 0.000 1.127 426 R CA -0.880 55.254 56.100 0.056 0.000 1.133 426 R CB 0.864 31.115 30.300 -0.082 0.000 1.243 426 R HN 0.590 nan 8.270 nan 0.000 0.558 427 R N 0.144 120.700 120.500 0.095 0.000 2.522 427 R HA 0.063 4.387 4.340 -0.027 0.000 0.284 427 R C 0.310 176.667 176.300 0.094 0.000 1.032 427 R CA 1.457 57.609 56.100 0.088 0.000 1.049 427 R CB 0.065 30.423 30.300 0.098 0.000 0.956 427 R HN 0.891 nan 8.270 nan 0.000 0.422 428 G N 3.386 112.188 108.800 0.002 0.000 2.176 428 G HA2 -0.257 3.686 3.960 -0.027 0.000 0.232 428 G HA3 -0.257 3.686 3.960 -0.027 0.000 0.232 428 G C -0.364 174.673 174.900 0.228 0.000 0.986 428 G CA 0.013 45.086 45.100 -0.045 0.000 0.643 428 G HN 0.572 nan 8.290 nan 0.000 0.522 429 F N 3.763 123.771 119.950 0.096 0.000 2.438 429 F HA 0.452 4.961 4.527 -0.029 0.000 0.315 429 F C 0.768 176.652 175.800 0.140 0.000 1.258 429 F CA -1.732 56.400 58.000 0.220 0.000 1.180 429 F CB 0.039 39.117 39.000 0.130 0.000 1.412 429 F HN 0.312 nan 8.300 nan 0.000 0.544 430 E N 1.560 121.758 120.200 -0.004 0.000 2.409 430 E HA -0.065 4.268 4.350 -0.027 0.000 0.257 430 E C 1.219 177.687 176.600 -0.220 0.000 1.150 430 E CA -0.321 56.010 56.400 -0.116 0.000 0.942 430 E CB 0.715 30.351 29.700 -0.107 0.000 0.979 430 E HN 0.550 nan 8.360 nan 0.000 0.447 431 M N 1.455 120.933 119.600 -0.204 0.000 2.089 431 M HA -0.253 4.211 4.480 -0.027 0.000 0.257 431 M C 1.566 177.745 176.300 -0.203 0.000 1.071 431 M CA 2.626 57.774 55.300 -0.253 0.000 1.096 431 M CB -0.780 31.661 32.600 -0.265 0.000 1.330 431 M HN 0.797 nan 8.290 nan 0.000 0.403 432 D N -1.259 119.070 120.400 -0.118 0.000 2.144 432 D HA -0.209 4.415 4.640 -0.027 0.000 0.199 432 D C 1.746 178.093 176.300 0.079 0.000 0.984 432 D CA 1.215 55.193 54.000 -0.036 0.000 0.834 432 D CB -0.208 40.575 40.800 -0.027 0.000 0.955 432 D HN 0.401 nan 8.370 nan 0.000 0.465 433 F N 0.931 120.797 119.950 -0.141 0.000 2.186 433 F HA 0.130 4.643 4.527 -0.024 0.000 0.299 433 F C 2.170 177.894 175.800 -0.126 0.000 1.090 433 F CA 1.076 59.048 58.000 -0.046 0.000 1.307 433 F CB -0.857 38.127 39.000 -0.027 0.000 1.019 433 F HN 0.034 nan 8.300 nan 0.000 0.489 434 A N -0.368 122.191 122.820 -0.434 0.000 1.969 434 A HA -0.185 4.119 4.320 -0.027 0.000 0.218 434 A C 2.270 179.774 177.584 -0.135 0.000 1.169 434 A CA 1.570 53.266 52.037 -0.570 0.000 0.635 434 A CB -0.796 17.837 19.000 -0.611 0.000 0.810 434 A HN 0.412 nan 8.150 nan 0.000 0.445 435 E N 0.357 120.549 120.200 -0.014 0.000 2.150 435 E HA -0.135 4.198 4.350 -0.027 0.000 0.193 435 E C 1.897 178.548 176.600 0.085 0.000 0.985 435 E CA 0.898 57.352 56.400 0.091 0.000 0.814 435 E CB -0.216 29.527 29.700 0.073 0.000 0.752 435 E HN 0.671 nan 8.360 nan 0.000 0.466 436 L N 0.490 121.790 121.223 0.129 0.000 2.093 436 L HA -0.189 4.134 4.340 -0.027 0.000 0.208 436 L C 2.762 179.752 176.870 0.200 0.000 1.085 436 L CA 0.645 55.623 54.840 0.230 0.000 0.755 436 L CB -0.477 41.821 42.059 0.399 0.000 0.904 436 L HN 0.199 nan 8.230 nan 0.000 0.435 437 L N -0.047 121.151 121.223 -0.040 0.000 2.017 437 L HA -0.206 4.118 4.340 -0.027 0.000 0.208 437 L C 2.330 179.085 176.870 -0.192 0.000 1.073 437 L CA 1.573 56.117 54.840 -0.494 0.000 0.745 437 L CB -0.517 41.015 42.059 -0.878 0.000 0.894 437 L HN 0.109 nan 8.230 nan 0.000 0.432 438 L N -0.140 121.025 121.223 -0.096 0.000 2.079 438 L HA -0.204 4.119 4.340 -0.027 0.000 0.210 438 L C 2.375 179.274 176.870 0.048 0.000 1.081 438 L CA 1.809 56.620 54.840 -0.048 0.000 0.752 438 L CB -0.742 41.274 42.059 -0.071 0.000 0.896 438 L HN 0.442 nan 8.230 nan 0.000 0.433 439 E N -0.719 119.523 120.200 0.069 0.000 2.077 439 E HA -0.211 4.122 4.350 -0.027 0.000 0.193 439 E C 1.668 178.334 176.600 0.110 0.000 0.989 439 E CA 1.298 57.754 56.400 0.095 0.000 0.800 439 E CB -0.196 29.569 29.700 0.108 0.000 0.746 439 E HN 0.580 nan 8.360 nan 0.000 0.452 440 D N -0.044 120.433 120.400 0.129 0.000 2.224 440 D HA -0.131 4.492 4.640 -0.027 0.000 0.205 440 D C 1.648 177.992 176.300 0.073 0.000 0.965 440 D CA 0.716 54.794 54.000 0.130 0.000 0.852 440 D CB -0.187 40.758 40.800 0.242 0.000 0.947 440 D HN 0.183 nan 8.370 nan 0.000 0.494 441 Y N 1.916 122.184 120.300 -0.054 0.000 2.163 441 Y HA -0.155 4.379 4.550 -0.028 0.000 0.288 441 Y C 2.135 178.017 175.900 -0.029 0.000 1.136 441 Y CA 1.524 59.586 58.100 -0.063 0.000 1.147 441 Y CB 0.126 38.530 38.460 -0.093 0.000 0.987 441 Y HN -0.180 nan 8.280 nan 0.000 0.509 442 K N -0.391 120.137 120.400 0.214 0.000 2.057 442 K HA -0.158 4.146 4.320 -0.027 0.000 0.207 442 K C 2.311 178.953 176.600 0.070 0.000 1.049 442 K CA 1.156 57.528 56.287 0.142 0.000 0.931 442 K CB -0.371 32.194 32.500 0.108 0.000 0.714 442 K HN 0.365 nan 8.250 nan 0.000 0.440 443 A N 1.000 123.855 122.820 0.059 0.000 1.898 443 A HA -0.137 4.167 4.320 -0.027 0.000 0.216 443 A C 2.213 179.811 177.584 0.022 0.000 1.181 443 A CA 1.748 53.814 52.037 0.049 0.000 0.620 443 A CB -0.507 18.524 19.000 0.052 0.000 0.819 443 A HN 0.163 nan 8.150 nan 0.000 0.442 444 S N -0.103 115.570 115.700 -0.045 0.000 2.382 444 S HA -0.082 4.372 4.470 -0.027 0.000 0.228 444 S C 1.806 176.332 174.600 -0.122 0.000 1.027 444 S CA 1.385 59.519 58.200 -0.111 0.000 0.991 444 S CB -0.418 62.645 63.200 -0.229 0.000 0.823 444 S HN 0.511 nan 8.310 nan 0.000 0.469 445 L N 1.136 122.262 121.223 -0.163 0.000 2.056 445 L HA -0.085 4.239 4.340 -0.027 0.000 0.207 445 L C 2.550 179.406 176.870 -0.024 0.000 1.078 445 L CA 1.221 55.963 54.840 -0.164 0.000 0.749 445 L CB -0.434 41.583 42.059 -0.070 0.000 0.901 445 L HN 0.275 nan 8.230 nan 0.000 0.433 446 K N -0.356 120.064 120.400 0.032 0.000 2.097 446 K HA -0.262 4.042 4.320 -0.027 0.000 0.206 446 K C 2.277 178.930 176.600 0.089 0.000 1.049 446 K CA 1.554 57.880 56.287 0.064 0.000 0.933 446 K CB -0.236 32.309 32.500 0.074 0.000 0.717 446 K HN 0.158 nan 8.250 nan 0.000 0.442 447 Y N 1.337 121.627 120.300 -0.018 0.000 2.145 447 Y HA -0.161 4.373 4.550 -0.027 0.000 0.286 447 Y C 1.682 177.584 175.900 0.004 0.000 1.145 447 Y CA 1.577 59.658 58.100 -0.031 0.000 1.148 447 Y CB -0.146 38.232 38.460 -0.136 0.000 0.981 447 Y HN -0.012 nan 8.280 nan 0.000 0.507 448 L N 0.046 121.318 121.223 0.082 0.000 2.261 448 L HA -0.208 4.116 4.340 -0.027 0.000 0.216 448 L C 2.564 179.473 176.870 0.064 0.000 1.114 448 L CA 1.508 56.377 54.840 0.048 0.000 0.777 448 L CB -0.724 41.312 42.059 -0.038 0.000 0.910 448 L HN 0.405 nan 8.230 nan 0.000 0.440 449 S N -1.850 113.883 115.700 0.054 0.000 2.421 449 S HA -0.080 4.374 4.470 -0.027 0.000 0.224 449 S C 1.425 176.039 174.600 0.023 0.000 1.035 449 S CA 0.431 58.669 58.200 0.064 0.000 0.953 449 S CB -0.164 63.076 63.200 0.065 0.000 0.810 449 S HN 0.285 nan 8.310 nan 0.000 0.497 450 D N 1.356 121.769 120.400 0.023 0.000 2.378 450 D HA 0.059 4.682 4.640 -0.027 0.000 0.227 450 D C -0.273 175.907 176.300 -0.200 0.000 1.012 450 D CA 0.813 54.795 54.000 -0.031 0.000 0.905 450 D CB -0.165 40.654 40.800 0.031 0.000 0.895 450 D HN 0.597 nan 8.370 nan 0.000 0.532 451 H N -0.937 117.981 119.070 -0.253 0.000 2.511 451 H HA 0.307 4.847 4.556 -0.027 0.000 0.228 451 H C -2.094 173.175 175.328 -0.099 0.000 1.424 451 H CA -1.567 54.346 56.048 -0.225 0.000 1.321 451 H CB 0.142 29.658 29.762 -0.410 0.000 1.720 451 H HN -0.048 nan 8.280 nan 0.000 0.512 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.119 63.100 0.032 0.000 0.800 452 P CB 0.000 31.703 31.700 0.004 0.000 0.726