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 3nnd_1_A DATA FIRST_RESID 14 DATA SEQUENCE DLKIALIYGK TGPLEAYAKQ TETGLXXGLE YATKGTXTLD GRKIVVITKD DATA SEQUENCE DQSKPDLSKA ALAEAYQDDG ADIAIGTSSS AAALADLPVA EENKKILIVE DATA SEQUENCE PAXXXXXXXX XXNRYIFRTG RNSSQDAISN AVAIGKQGVT IATLAQDYAF DATA SEQUENCE GRDGVAAFKE ALAKTGATLA TEEYVPTTTT DFTAVGQRLF DALKDKPGKK DATA SEQUENCE IIWVIWAXXX XPLTKLQDXD PKRYGIELST GGNILPALAA YKRLXXXEGA DATA SEQUENCE TYYYYDIPKN PINEWLVTEH QKRFNAPPDF FTAGGFSAAX AVVTAVQKAK DATA SEQUENCE STDTEKLIAA XEGXEFDTPK GKXVFRKEDH QALQSXYHFK VKVDPAVAWA DATA SEQUENCE VLEEG 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.007 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 15 L N 1.450 122.667 121.223 -0.010 0.000 2.388 15 L HA 0.462 4.802 4.340 -0.001 0.000 0.267 15 L C -1.019 175.844 176.870 -0.011 0.000 0.995 15 L CA -0.500 54.333 54.840 -0.012 0.000 0.864 15 L CB 0.595 42.643 42.059 -0.019 0.000 1.216 15 L HN 0.222 nan 8.230 nan 0.000 0.430 16 K N 6.064 126.462 120.400 -0.003 0.000 2.253 16 K HA 0.531 4.850 4.320 -0.001 0.000 0.277 16 K C -0.864 175.736 176.600 -0.001 0.000 1.053 16 K CA -0.216 56.070 56.287 -0.002 0.000 0.892 16 K CB 1.664 34.169 32.500 0.008 0.000 1.102 16 K HN 0.485 nan 8.250 nan 0.000 0.469 17 I N 2.708 123.267 120.570 -0.018 0.000 2.362 17 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 17 I C -0.056 176.032 176.117 -0.047 0.000 0.994 17 I CA -0.815 60.469 61.300 -0.026 0.000 1.158 17 I CB 1.778 39.754 38.000 -0.040 0.000 1.315 17 I HN 0.592 nan 8.210 nan 0.000 0.451 18 A N 6.872 129.659 122.820 -0.056 0.000 2.309 18 A HA 0.709 5.028 4.320 -0.001 0.000 0.298 18 A C -0.878 176.637 177.584 -0.114 0.000 1.165 18 A CA -0.394 51.581 52.037 -0.103 0.000 0.821 18 A CB 0.973 19.872 19.000 -0.169 0.000 1.102 18 A HN 0.633 nan 8.150 nan 0.000 0.500 19 L N 4.534 125.666 121.223 -0.151 0.000 2.342 19 L HA 0.494 4.833 4.340 -0.001 0.000 0.276 19 L C -1.012 175.757 176.870 -0.168 0.000 0.997 19 L CA -0.392 54.334 54.840 -0.191 0.000 0.838 19 L CB 1.013 42.879 42.059 -0.321 0.000 1.224 19 L HN 0.543 nan 8.230 nan 0.000 0.416 20 I N 6.574 127.108 120.570 -0.059 0.000 2.365 20 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 20 I C -0.305 175.924 176.117 0.187 0.000 1.004 20 I CA -0.326 61.006 61.300 0.053 0.000 1.311 20 I CB 0.136 38.146 38.000 0.017 0.000 1.401 20 I HN 0.771 nan 8.210 nan 0.000 0.491 21 Y N 1.403 121.691 120.300 -0.020 0.000 2.604 21 Y HA 0.600 5.149 4.550 -0.001 0.000 0.331 21 Y C 0.216 176.102 175.900 -0.022 0.000 1.158 21 Y CA -1.677 56.413 58.100 -0.017 0.000 1.056 21 Y CB 1.329 39.781 38.460 -0.014 0.000 1.330 21 Y HN 0.568 nan 8.280 nan 0.000 0.457 22 G N 3.335 112.080 108.800 -0.092 0.000 3.003 22 G HA2 0.042 4.001 3.960 -0.001 0.000 0.266 22 G HA3 0.042 4.001 3.960 -0.001 0.000 0.266 22 G C 0.499 175.165 174.900 -0.390 0.000 0.755 22 G CA -0.289 44.689 45.100 -0.203 0.000 2.061 22 G HN 0.831 nan 8.290 nan 0.000 0.599 23 K N 0.470 120.467 120.400 -0.672 0.000 2.147 23 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 23 K C 1.111 177.517 176.600 -0.324 0.000 1.049 23 K CA 1.381 57.250 56.287 -0.697 0.000 0.936 23 K CB 0.065 32.119 32.500 -0.743 0.000 0.722 23 K HN 0.538 nan 8.250 nan 0.000 0.446 24 T N -2.434 111.979 114.554 -0.235 0.000 2.893 24 T HA 0.671 5.020 4.350 -0.001 0.000 0.291 24 T C 0.168 174.792 174.700 -0.127 0.000 1.028 24 T CA -0.384 61.627 62.100 -0.149 0.000 0.995 24 T CB 2.135 70.938 68.868 -0.108 0.000 1.051 24 T HN 0.376 nan 8.240 nan 0.000 0.470 25 G N 2.613 111.348 108.800 -0.108 0.000 2.447 25 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.220 25 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.220 25 G C -2.088 172.745 174.900 -0.112 0.000 1.261 25 G CA -0.222 44.821 45.100 -0.095 0.000 1.000 25 G HN 0.682 nan 8.290 nan 0.000 0.515 26 P HA -0.053 nan 4.420 nan 0.000 0.217 26 P C 1.466 178.657 177.300 -0.181 0.000 1.151 26 P CA 1.535 64.566 63.100 -0.115 0.000 0.849 26 P CB 0.048 31.700 31.700 -0.080 0.000 0.787 27 L N -0.091 121.022 121.223 -0.184 0.000 3.017 27 L HA 0.168 4.508 4.340 -0.001 0.000 0.255 27 L C 2.321 179.035 176.870 -0.259 0.000 1.247 27 L CA -0.150 54.529 54.840 -0.268 0.000 1.038 27 L CB -0.401 41.574 42.059 -0.140 0.000 1.380 27 L HN 0.033 nan 8.230 nan 0.000 0.548 28 E N 1.065 121.132 120.200 -0.222 0.000 2.153 28 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 28 E C 1.979 178.490 176.600 -0.148 0.000 0.988 28 E CA 1.302 57.591 56.400 -0.185 0.000 0.811 28 E CB 0.124 29.732 29.700 -0.153 0.000 0.746 28 E HN 0.420 nan 8.360 nan 0.000 0.466 29 A N 0.786 123.499 122.820 -0.178 0.000 1.898 29 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 29 A C 1.862 179.476 177.584 0.051 0.000 1.181 29 A CA 1.214 53.204 52.037 -0.078 0.000 0.620 29 A CB -0.765 18.171 19.000 -0.107 0.000 0.819 29 A HN 0.358 nan 8.150 nan 0.000 0.442 30 Y N -0.178 120.035 120.300 -0.146 0.000 2.200 30 Y HA 0.006 4.555 4.550 -0.001 0.000 0.290 30 Y C 2.951 178.704 175.900 -0.244 0.000 1.137 30 Y CA 0.101 57.990 58.100 -0.352 0.000 1.163 30 Y CB -1.325 36.636 38.460 -0.832 0.000 0.988 30 Y HN 0.328 nan 8.280 nan 0.000 0.518 31 A N 0.547 123.362 122.820 -0.008 0.000 1.933 31 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 31 A C 2.339 180.029 177.584 0.176 0.000 1.175 31 A CA 1.582 53.658 52.037 0.065 0.000 0.628 31 A CB -0.469 18.447 19.000 -0.140 0.000 0.814 31 A HN 0.329 nan 8.150 nan 0.000 0.444 32 K N -0.696 119.754 120.400 0.084 0.000 2.020 32 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 32 K C 2.253 178.926 176.600 0.121 0.000 1.050 32 K CA 1.957 58.308 56.287 0.107 0.000 0.929 32 K CB -0.332 32.197 32.500 0.048 0.000 0.714 32 K HN 0.528 nan 8.250 nan 0.000 0.443 33 Q N 0.270 120.147 119.800 0.129 0.000 2.096 33 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 33 Q C 2.119 178.211 176.000 0.153 0.000 0.982 33 Q CA 2.155 58.048 55.803 0.149 0.000 0.850 33 Q CB -0.331 28.546 28.738 0.231 0.000 0.901 33 Q HN 0.306 nan 8.270 nan 0.000 0.422 34 T N 0.187 114.834 114.554 0.155 0.000 2.759 34 T HA -0.217 4.133 4.350 -0.001 0.000 0.269 34 T C 1.592 176.347 174.700 0.092 0.000 1.042 34 T CA 1.577 63.758 62.100 0.134 0.000 1.140 34 T CB -0.179 68.764 68.868 0.126 0.000 0.864 34 T HN 0.457 nan 8.240 nan 0.000 0.455 35 E N 0.479 120.735 120.200 0.093 0.000 2.028 35 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 35 E C 2.158 178.796 176.600 0.062 0.000 0.984 35 E CA 1.367 57.777 56.400 0.017 0.000 0.800 35 E CB -0.175 29.543 29.700 0.030 0.000 0.758 35 E HN 0.339 nan 8.360 nan 0.000 0.448 36 T N 0.086 114.695 114.554 0.092 0.000 2.737 36 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 36 T C 1.715 176.524 174.700 0.182 0.000 1.040 36 T CA 1.280 63.446 62.100 0.110 0.000 1.142 36 T CB -0.667 68.205 68.868 0.006 0.000 0.861 36 T HN 0.438 nan 8.240 nan 0.000 0.456 37 G N 1.036 109.945 108.800 0.182 0.000 2.402 37 G HA2 0.050 4.009 3.960 -0.001 0.000 0.216 37 G HA3 0.050 4.009 3.960 -0.001 0.000 0.216 37 G C 0.718 175.715 174.900 0.162 0.000 1.162 37 G CA 0.128 45.377 45.100 0.248 0.000 0.777 37 G HN 0.416 nan 8.290 nan 0.000 0.539 42 L N 1.200 122.232 121.223 -0.317 0.000 2.093 42 L HA 0.105 4.445 4.340 -0.001 0.000 0.208 42 L C 2.558 179.357 176.870 -0.118 0.000 1.085 42 L CA 1.817 56.557 54.840 -0.166 0.000 0.755 42 L CB -0.227 41.773 42.059 -0.098 0.000 0.904 42 L HN 0.445 nan 8.230 nan 0.000 0.435 43 E N -0.070 120.084 120.200 -0.077 0.000 2.051 43 E HA -0.289 4.060 4.350 -0.001 0.000 0.192 43 E C 2.231 178.736 176.600 -0.159 0.000 0.991 43 E CA 1.447 57.833 56.400 -0.023 0.000 0.799 43 E CB -0.201 29.593 29.700 0.155 0.000 0.748 43 E HN 0.409 nan 8.360 nan 0.000 0.449 44 Y N 0.995 121.006 120.300 -0.483 0.000 2.070 44 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 44 Y C 2.181 177.860 175.900 -0.369 0.000 1.148 44 Y CA 2.098 59.775 58.100 -0.704 0.000 1.125 44 Y CB -0.832 37.229 38.460 -0.665 0.000 0.975 44 Y HN 0.131 nan 8.280 nan 0.000 0.492 45 A N -1.007 121.864 122.820 0.086 0.000 2.076 45 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 45 A C 1.979 179.542 177.584 -0.035 0.000 1.160 45 A CA 2.296 54.386 52.037 0.088 0.000 0.653 45 A CB -1.284 17.729 19.000 0.022 0.000 0.801 45 A HN 0.641 nan 8.150 nan 0.000 0.455 46 T N -5.668 108.832 114.554 -0.091 0.000 3.044 46 T HA 0.350 4.700 4.350 -0.001 0.000 0.260 46 T C 0.598 175.229 174.700 -0.116 0.000 1.019 46 T CA 0.530 62.580 62.100 -0.084 0.000 0.921 46 T CB 0.084 68.916 68.868 -0.061 0.000 1.053 46 T HN 0.324 nan 8.240 nan 0.000 0.533 47 K N 0.488 120.768 120.400 -0.199 0.000 3.209 47 K HA -0.163 4.156 4.320 -0.001 0.000 0.289 47 K C 1.098 177.622 176.600 -0.128 0.000 1.191 47 K CA 0.954 57.107 56.287 -0.223 0.000 0.851 47 K CB -1.630 30.767 32.500 -0.172 0.000 1.242 47 K HN 1.052 nan 8.250 nan 0.000 0.480 48 G N -1.855 106.890 108.800 -0.093 0.000 2.176 48 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.232 48 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.232 48 G C 0.192 175.083 174.900 -0.015 0.000 0.986 48 G CA 0.761 45.847 45.100 -0.023 0.000 0.643 48 G HN 0.972 nan 8.290 nan 0.000 0.522 52 L N 3.245 124.454 121.223 -0.024 0.000 2.342 52 L HA 0.669 5.009 4.340 -0.001 0.000 0.276 52 L C -0.606 176.252 176.870 -0.019 0.000 0.997 52 L CA 0.523 55.349 54.840 -0.024 0.000 0.838 52 L CB 0.612 42.654 42.059 -0.027 0.000 1.224 52 L HN 0.912 nan 8.230 nan 0.000 0.416 53 D N 4.693 125.082 120.400 -0.017 0.000 2.812 53 D HA -0.173 4.466 4.640 -0.001 0.000 0.237 53 D C 1.225 177.517 176.300 -0.013 0.000 1.162 53 D CA 1.436 55.427 54.000 -0.014 0.000 0.740 53 D CB -1.113 39.679 40.800 -0.013 0.000 1.000 53 D HN 1.197 nan 8.370 nan 0.000 0.416 54 G N 0.044 108.836 108.800 -0.013 0.000 2.353 54 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.258 54 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.258 54 G C 0.569 175.462 174.900 -0.011 0.000 1.013 54 G CA 0.670 45.763 45.100 -0.011 0.000 0.622 54 G HN 0.575 nan 8.290 nan 0.000 0.535 55 R N 0.800 121.292 120.500 -0.013 0.000 2.401 55 R HA 0.354 4.693 4.340 -0.001 0.000 0.299 55 R C 0.465 176.756 176.300 -0.014 0.000 1.064 55 R CA -0.289 55.803 56.100 -0.013 0.000 1.000 55 R CB 0.637 30.928 30.300 -0.015 0.000 0.973 55 R HN 0.170 nan 8.270 nan 0.000 0.438 56 K N 3.717 124.110 120.400 -0.012 0.000 2.298 56 K HA 0.153 4.473 4.320 -0.001 0.000 0.280 56 K C -0.594 175.997 176.600 -0.014 0.000 1.032 56 K CA 0.095 56.375 56.287 -0.012 0.000 0.958 56 K CB 0.523 33.018 32.500 -0.008 0.000 0.978 56 K HN 0.437 nan 8.250 nan 0.000 0.472 57 I N 5.274 125.835 120.570 -0.016 0.000 2.312 57 I HA 0.200 4.370 4.170 -0.001 0.000 0.290 57 I C -0.365 175.742 176.117 -0.017 0.000 1.008 57 I CA -0.986 60.302 61.300 -0.020 0.000 1.226 57 I CB 1.463 39.447 38.000 -0.027 0.000 1.371 57 I HN 0.375 nan 8.210 nan 0.000 0.468 58 V N 7.699 127.603 119.914 -0.017 0.000 2.667 58 V HA 0.666 4.785 4.120 -0.001 0.000 0.308 58 V C -0.669 175.411 176.094 -0.024 0.000 1.048 58 V CA -0.300 61.990 62.300 -0.016 0.000 0.928 58 V CB 2.192 34.008 31.823 -0.011 0.000 1.004 58 V HN 0.395 nan 8.190 nan 0.000 0.444 59 V N 6.724 126.621 119.914 -0.028 0.000 2.487 59 V HA 0.559 4.678 4.120 -0.001 0.000 0.298 59 V C -0.365 175.701 176.094 -0.047 0.000 1.028 59 V CA -0.364 61.909 62.300 -0.044 0.000 0.860 59 V CB 1.512 33.303 31.823 -0.054 0.000 0.991 59 V HN 0.812 nan 8.190 nan 0.000 0.427 60 I N 4.169 124.703 120.570 -0.059 0.000 2.382 60 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 60 I C 0.314 176.383 176.117 -0.081 0.000 1.002 60 I CA -0.183 61.086 61.300 -0.053 0.000 1.135 60 I CB 2.159 40.132 38.000 -0.045 0.000 1.288 60 I HN 0.745 nan 8.210 nan 0.000 0.448 61 T N 2.698 117.213 114.554 -0.065 0.000 2.824 61 T HA 0.549 4.898 4.350 -0.001 0.000 0.280 61 T C -0.293 174.437 174.700 0.050 0.000 0.995 61 T CA -1.007 61.043 62.100 -0.084 0.000 1.009 61 T CB 1.519 70.312 68.868 -0.125 0.000 0.955 61 T HN 0.200 nan 8.240 nan 0.000 0.452 62 K N 3.002 123.458 120.400 0.093 0.000 2.507 62 K HA 0.317 4.637 4.320 -0.001 0.000 0.253 62 K C -0.814 175.920 176.600 0.223 0.000 0.969 62 K CA -0.672 55.685 56.287 0.116 0.000 0.908 62 K CB 1.593 34.111 32.500 0.028 0.000 1.127 62 K HN 0.817 nan 8.250 nan 0.000 0.437 63 D N 2.324 122.820 120.400 0.160 0.000 2.417 63 D HA -0.030 4.610 4.640 -0.001 0.000 0.250 63 D C 0.373 176.678 176.300 0.008 0.000 1.166 63 D CA 0.136 54.147 54.000 0.017 0.000 0.881 63 D CB 0.863 41.621 40.800 -0.070 0.000 1.164 63 D HN 0.500 nan 8.370 nan 0.000 0.467 64 D N 2.318 122.715 120.400 -0.005 0.000 2.431 64 D HA -0.022 4.617 4.640 -0.001 0.000 0.213 64 D C 0.394 176.676 176.300 -0.030 0.000 1.130 64 D CA -0.040 53.956 54.000 -0.006 0.000 0.834 64 D CB -0.304 40.504 40.800 0.014 0.000 0.985 64 D HN 0.585 nan 8.370 nan 0.000 0.504 65 Q N -0.466 119.296 119.800 -0.063 0.000 2.377 65 Q HA -0.281 4.059 4.340 -0.001 0.000 0.234 65 Q C -0.203 175.763 176.000 -0.056 0.000 0.847 65 Q CA 0.940 56.702 55.803 -0.070 0.000 1.280 65 Q CB -2.058 26.649 28.738 -0.052 0.000 1.717 65 Q HN 0.298 nan 8.270 nan 0.000 0.579 66 S N -1.291 114.383 115.700 -0.044 0.000 3.586 66 S HA -0.170 4.299 4.470 -0.001 0.000 0.309 66 S C -0.371 174.220 174.600 -0.015 0.000 1.195 66 S CA 1.510 59.694 58.200 -0.027 0.000 0.895 66 S CB -0.485 62.691 63.200 -0.040 0.000 0.983 66 S HN 0.387 nan 8.310 nan 0.000 0.563 67 K N 0.335 120.727 120.400 -0.013 0.000 2.263 67 K HA 0.311 4.630 4.320 -0.001 0.000 0.272 67 K C -2.129 174.472 176.600 0.001 0.000 1.033 67 K CA -2.334 53.949 56.287 -0.007 0.000 0.884 67 K CB 1.282 33.775 32.500 -0.011 0.000 1.107 67 K HN -0.073 nan 8.250 nan 0.000 0.460 68 P HA -0.256 nan 4.420 nan 0.000 0.216 68 P C 0.912 178.218 177.300 0.010 0.000 1.150 68 P CA 1.405 64.512 63.100 0.011 0.000 0.843 68 P CB 0.201 31.909 31.700 0.013 0.000 0.787 69 D N -0.184 120.219 120.400 0.006 0.000 2.084 69 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 69 D C 2.015 178.316 176.300 0.003 0.000 0.985 69 D CA 1.230 55.232 54.000 0.005 0.000 0.826 69 D CB -1.158 39.643 40.800 0.002 0.000 0.978 69 D HN 0.153 nan 8.370 nan 0.000 0.456 70 L N 0.585 121.808 121.223 0.000 0.000 2.042 70 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 70 L C 2.936 179.805 176.870 -0.000 0.000 1.076 70 L CA 1.400 56.239 54.840 -0.002 0.000 0.749 70 L CB -0.527 41.529 42.059 -0.006 0.000 0.893 70 L HN 0.123 nan 8.230 nan 0.000 0.432 71 S N -0.283 115.420 115.700 0.003 0.000 2.370 71 S HA -0.223 4.246 4.470 -0.001 0.000 0.226 71 S C 2.021 176.622 174.600 0.001 0.000 1.033 71 S CA 1.427 59.631 58.200 0.006 0.000 1.011 71 S CB -0.033 63.176 63.200 0.015 0.000 0.852 71 S HN 0.318 nan 8.310 nan 0.000 0.457 72 K N 0.594 120.999 120.400 0.007 0.000 2.057 72 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 72 K C 2.406 179.008 176.600 0.004 0.000 1.049 72 K CA 1.262 57.555 56.287 0.011 0.000 0.931 72 K CB -0.394 32.116 32.500 0.016 0.000 0.714 72 K HN 0.454 nan 8.250 nan 0.000 0.440 73 A N 1.332 124.152 122.820 0.001 0.000 1.898 73 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 73 A C 2.346 179.922 177.584 -0.013 0.000 1.181 73 A CA 1.692 53.728 52.037 -0.002 0.000 0.620 73 A CB -0.605 18.394 19.000 -0.001 0.000 0.819 73 A HN 0.331 nan 8.150 nan 0.000 0.442 74 A N -0.383 122.425 122.820 -0.019 0.000 1.902 74 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 74 A C 2.175 179.711 177.584 -0.081 0.000 1.181 74 A CA 1.545 53.562 52.037 -0.034 0.000 0.623 74 A CB -0.543 18.446 19.000 -0.018 0.000 0.818 74 A HN 0.477 nan 8.150 nan 0.000 0.443 75 L N -0.642 120.526 121.223 -0.091 0.000 2.056 75 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 75 L C 2.840 179.599 176.870 -0.185 0.000 1.078 75 L CA 1.957 56.680 54.840 -0.195 0.000 0.749 75 L CB -1.044 40.948 42.059 -0.112 0.000 0.901 75 L HN 0.434 nan 8.230 nan 0.000 0.433 76 A N -0.206 122.598 122.820 -0.027 0.000 1.908 76 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 76 A C 2.213 179.811 177.584 0.023 0.000 1.181 76 A CA 1.996 54.062 52.037 0.048 0.000 0.627 76 A CB -0.650 18.373 19.000 0.039 0.000 0.818 76 A HN 0.610 nan 8.150 nan 0.000 0.445 77 E N -0.206 119.983 120.200 -0.019 0.000 2.051 77 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 77 E C 2.147 178.729 176.600 -0.030 0.000 0.991 77 E CA 1.090 57.481 56.400 -0.016 0.000 0.799 77 E CB -0.276 29.412 29.700 -0.020 0.000 0.748 77 E HN 0.522 nan 8.360 nan 0.000 0.449 78 A N 0.063 122.824 122.820 -0.099 0.000 1.933 78 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 78 A C 1.868 179.416 177.584 -0.060 0.000 1.175 78 A CA 1.301 53.264 52.037 -0.123 0.000 0.628 78 A CB -0.729 18.140 19.000 -0.218 0.000 0.814 78 A HN 0.379 nan 8.150 nan 0.000 0.444 79 Y N -0.336 119.954 120.300 -0.016 0.000 2.184 79 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 79 Y C 2.698 178.585 175.900 -0.022 0.000 1.129 79 Y CA 1.538 59.624 58.100 -0.023 0.000 1.144 79 Y CB -0.793 37.646 38.460 -0.035 0.000 0.995 79 Y HN 0.399 nan 8.280 nan 0.000 0.513 80 Q N -0.516 119.375 119.800 0.150 0.000 2.123 80 Q HA -0.099 4.241 4.340 -0.001 0.000 0.196 80 Q C 1.367 177.394 176.000 0.045 0.000 0.958 80 Q CA 1.547 57.396 55.803 0.077 0.000 0.841 80 Q CB 0.110 28.883 28.738 0.057 0.000 0.915 80 Q HN 0.369 nan 8.270 nan 0.000 0.455 81 D N -0.057 120.363 120.400 0.033 0.000 2.269 81 D HA -0.059 4.581 4.640 -0.001 0.000 0.220 81 D C 0.852 177.162 176.300 0.016 0.000 0.962 81 D CA 0.915 54.926 54.000 0.018 0.000 0.884 81 D CB 0.025 40.831 40.800 0.009 0.000 1.023 81 D HN 0.139 nan 8.370 nan 0.000 0.484 82 D N -0.155 120.253 120.400 0.013 0.000 2.349 82 D HA 0.105 4.745 4.640 -0.001 0.000 0.215 82 D C 1.074 177.386 176.300 0.021 0.000 1.016 82 D CA 0.668 54.673 54.000 0.009 0.000 0.870 82 D CB 0.733 41.530 40.800 -0.005 0.000 0.917 82 D HN 0.256 nan 8.370 nan 0.000 0.524 83 G N 1.683 110.508 108.800 0.041 0.000 2.198 83 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 83 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 83 G C 0.551 175.491 174.900 0.066 0.000 1.025 83 G CA 0.214 45.345 45.100 0.052 0.000 0.769 83 G HN 0.567 nan 8.290 nan 0.000 0.507 84 A N -0.475 122.394 122.820 0.083 0.000 2.561 84 A HA 0.429 4.748 4.320 -0.001 0.000 0.234 84 A C 1.286 178.961 177.584 0.152 0.000 1.055 84 A CA 1.038 53.130 52.037 0.091 0.000 0.756 84 A CB 0.327 19.358 19.000 0.052 0.000 0.986 84 A HN 0.276 nan 8.150 nan 0.000 0.505 85 D N 0.206 120.663 120.400 0.095 0.000 2.271 85 D HA 0.207 4.846 4.640 -0.001 0.000 0.206 85 D C 0.266 176.624 176.300 0.097 0.000 0.967 85 D CA 1.088 55.130 54.000 0.070 0.000 0.867 85 D CB 0.257 41.072 40.800 0.025 0.000 0.960 85 D HN 0.537 nan 8.370 nan 0.000 0.509 86 I N -0.643 120.009 120.570 0.136 0.000 3.004 86 I HA 0.492 4.662 4.170 -0.001 0.000 0.305 86 I C -1.959 174.251 176.117 0.155 0.000 1.312 86 I CA -0.822 60.569 61.300 0.151 0.000 0.992 86 I CB 2.132 40.156 38.000 0.039 0.000 1.282 86 I HN -0.168 nan 8.210 nan 0.000 0.449 87 A N 6.542 129.464 122.820 0.171 0.000 2.435 87 A HA 0.877 5.196 4.320 -0.001 0.000 0.304 87 A C -1.439 176.174 177.584 0.047 0.000 1.064 87 A CA -0.499 51.572 52.037 0.056 0.000 0.727 87 A CB 1.332 20.312 19.000 -0.033 0.000 1.284 87 A HN 0.557 nan 8.150 nan 0.000 0.415 88 I N 0.917 121.488 120.570 0.001 0.000 2.569 88 I HA 0.766 4.935 4.170 -0.001 0.000 0.296 88 I C 0.512 176.637 176.117 0.015 0.000 1.028 88 I CA -0.223 61.089 61.300 0.019 0.000 1.082 88 I CB 2.461 40.463 38.000 0.002 0.000 1.264 88 I HN 1.046 nan 8.210 nan 0.000 0.429 89 G N 2.324 111.156 108.800 0.053 0.000 2.339 89 G HA2 0.377 4.336 3.960 -0.001 0.000 0.302 89 G HA3 0.377 4.336 3.960 -0.001 0.000 0.302 89 G C -1.413 173.537 174.900 0.084 0.000 1.425 89 G CA -0.349 44.789 45.100 0.064 0.000 0.899 89 G HN 0.634 nan 8.290 nan 0.000 0.619 90 T N -1.624 112.983 114.554 0.088 0.000 2.669 90 T HA 0.658 5.008 4.350 -0.001 0.000 0.283 90 T C 1.676 176.433 174.700 0.095 0.000 1.019 90 T CA 0.894 63.050 62.100 0.092 0.000 1.039 90 T CB 1.305 70.221 68.868 0.080 0.000 1.374 90 T HN 0.764 nan 8.240 nan 0.000 0.523 91 S N 0.757 116.510 115.700 0.089 0.000 2.351 91 S HA 0.009 4.479 4.470 -0.001 0.000 0.220 91 S C 1.061 175.704 174.600 0.072 0.000 1.035 91 S CA 1.361 59.596 58.200 0.059 0.000 1.031 91 S CB -0.415 62.797 63.200 0.019 0.000 0.928 91 S HN 0.718 nan 8.310 nan 0.000 0.433 92 S N 0.887 116.622 115.700 0.058 0.000 2.513 92 S HA 0.252 4.721 4.470 -0.001 0.000 0.276 92 S C 1.188 175.829 174.600 0.070 0.000 1.254 92 S CA -0.415 57.822 58.200 0.061 0.000 1.053 92 S CB 0.982 64.202 63.200 0.034 0.000 0.958 92 S HN 0.368 nan 8.310 nan 0.000 0.491 93 S N 5.311 121.059 115.700 0.080 0.000 2.359 93 S HA -0.182 4.287 4.470 -0.001 0.000 0.222 93 S C 2.280 176.915 174.600 0.058 0.000 1.038 93 S CA 1.366 59.612 58.200 0.076 0.000 1.051 93 S CB -1.169 62.076 63.200 0.075 0.000 0.944 93 S HN 0.986 nan 8.310 nan 0.000 0.433 94 A N 2.087 124.935 122.820 0.047 0.000 1.892 94 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 94 A C 2.457 180.062 177.584 0.035 0.000 1.188 94 A CA 2.170 54.229 52.037 0.036 0.000 0.631 94 A CB -1.380 17.637 19.000 0.028 0.000 0.822 94 A HN 0.640 nan 8.150 nan 0.000 0.447 95 A N -0.438 122.403 122.820 0.035 0.000 1.898 95 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 95 A C 2.501 180.109 177.584 0.040 0.000 1.181 95 A CA 2.053 54.110 52.037 0.032 0.000 0.620 95 A CB -1.001 18.016 19.000 0.029 0.000 0.819 95 A HN 1.148 nan 8.150 nan 0.000 0.442 96 A N -0.733 122.118 122.820 0.051 0.000 1.972 96 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 96 A C 2.078 179.697 177.584 0.058 0.000 1.169 96 A CA 1.646 53.719 52.037 0.061 0.000 0.635 96 A CB -0.497 18.548 19.000 0.075 0.000 0.810 96 A HN 0.597 nan 8.150 nan 0.000 0.446 97 L N -0.318 120.935 121.223 0.051 0.000 2.093 97 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 97 L C 2.657 179.551 176.870 0.041 0.000 1.085 97 L CA 1.948 56.815 54.840 0.045 0.000 0.755 97 L CB -0.807 41.275 42.059 0.039 0.000 0.904 97 L HN 0.332 nan 8.230 nan 0.000 0.435 98 A N -0.728 122.114 122.820 0.036 0.000 1.940 98 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 98 A C 1.886 179.492 177.584 0.038 0.000 1.176 98 A CA 1.980 54.036 52.037 0.032 0.000 0.631 98 A CB -0.759 18.256 19.000 0.026 0.000 0.814 98 A HN 0.547 nan 8.150 nan 0.000 0.446 99 D N -0.468 119.960 120.400 0.045 0.000 2.317 99 D HA -0.021 4.618 4.640 -0.001 0.000 0.211 99 D C 1.591 177.934 176.300 0.072 0.000 0.966 99 D CA 0.371 54.404 54.000 0.055 0.000 0.876 99 D CB -0.233 40.601 40.800 0.056 0.000 0.927 99 D HN 0.265 nan 8.370 nan 0.000 0.519 100 L N 0.883 122.146 121.223 0.067 0.000 2.043 100 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 100 L C -0.563 176.349 176.870 0.069 0.000 1.075 100 L CA 1.926 56.810 54.840 0.074 0.000 0.752 100 L CB -1.741 40.354 42.059 0.060 0.000 0.891 100 L HN 0.097 nan 8.230 nan 0.000 0.432 101 P HA -0.031 nan 4.420 nan 0.000 0.220 101 P C 1.961 179.277 177.300 0.026 0.000 1.152 101 P CA 0.661 63.782 63.100 0.037 0.000 0.812 101 P CB 0.115 31.832 31.700 0.028 0.000 0.792 102 V N -0.033 119.910 119.914 0.048 0.000 2.720 102 V HA -0.212 3.907 4.120 -0.001 0.000 0.256 102 V C 2.329 178.476 176.094 0.089 0.000 1.082 102 V CA 1.995 64.336 62.300 0.068 0.000 1.101 102 V CB -1.649 30.229 31.823 0.090 0.000 0.693 102 V HN 0.110 nan 8.190 nan 0.000 0.479 103 A N -0.149 122.715 122.820 0.072 0.000 1.855 103 A HA -0.184 4.135 4.320 -0.001 0.000 0.213 103 A C 2.274 179.641 177.584 -0.363 0.000 1.195 103 A CA 1.498 53.518 52.037 -0.028 0.000 0.610 103 A CB -0.478 18.577 19.000 0.092 0.000 0.837 103 A HN 0.516 nan 8.150 nan 0.000 0.444 104 E N -0.106 119.943 120.200 -0.251 0.000 2.085 104 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 104 E C 1.857 178.259 176.600 -0.332 0.000 0.994 104 E CA 1.523 57.705 56.400 -0.364 0.000 0.801 104 E CB -0.148 29.578 29.700 0.044 0.000 0.743 104 E HN 0.713 nan 8.360 nan 0.000 0.453 105 E N -0.287 119.810 120.200 -0.172 0.000 2.209 105 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 105 E C 1.067 177.565 176.600 -0.170 0.000 0.993 105 E CA 1.299 57.628 56.400 -0.118 0.000 0.819 105 E CB -0.008 29.664 29.700 -0.046 0.000 0.745 105 E HN 0.259 nan 8.360 nan 0.000 0.477 106 N N -0.462 118.068 118.700 -0.284 0.000 2.184 106 N HA 0.091 4.830 4.740 -0.001 0.000 0.206 106 N C -0.942 174.285 175.510 -0.472 0.000 1.151 106 N CA -0.085 52.768 53.050 -0.329 0.000 0.878 106 N CB 0.584 38.858 38.487 -0.356 0.000 1.014 106 N HN -0.099 nan 8.380 nan 0.000 0.512 107 K N 0.705 120.706 120.400 -0.664 0.000 3.490 107 K HA -0.237 4.082 4.320 -0.001 0.000 0.273 107 K C -0.992 175.279 176.600 -0.548 0.000 0.916 107 K CA 0.848 56.641 56.287 -0.822 0.000 0.718 107 K CB -1.103 31.242 32.500 -0.258 0.000 1.477 107 K HN 0.279 nan 8.250 nan 0.000 0.452 108 K N 0.320 120.298 120.400 -0.704 0.000 2.502 108 K HA 0.422 4.742 4.320 -0.001 0.000 0.257 108 K C -0.106 176.376 176.600 -0.197 0.000 0.938 108 K CA -0.930 55.095 56.287 -0.438 0.000 0.819 108 K CB 1.776 33.761 32.500 -0.857 0.000 1.333 108 K HN 0.035 nan 8.250 nan 0.000 0.434 109 I N 2.588 123.198 120.570 0.066 0.000 2.634 109 I HA 0.086 4.256 4.170 -0.001 0.000 0.284 109 I C -0.295 175.964 176.117 0.237 0.000 1.124 109 I CA -0.337 61.094 61.300 0.218 0.000 1.417 109 I CB 0.363 38.469 38.000 0.177 0.000 1.396 109 I HN 0.301 nan 8.210 nan 0.000 0.571 110 L N 7.758 129.142 121.223 0.269 0.000 2.376 110 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 110 L C -0.840 176.155 176.870 0.207 0.000 0.987 110 L CA -0.094 54.888 54.840 0.238 0.000 0.828 110 L CB 1.322 43.521 42.059 0.234 0.000 1.249 110 L HN 0.383 nan 8.230 nan 0.000 0.409 111 I N 5.713 126.374 120.570 0.153 0.000 2.312 111 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 111 I C -0.333 175.871 176.117 0.145 0.000 1.031 111 I CA -0.575 60.818 61.300 0.154 0.000 1.293 111 I CB 1.523 39.582 38.000 0.100 0.000 1.403 111 I HN 0.297 nan 8.210 nan 0.000 0.484 112 V N 6.263 126.277 119.914 0.167 0.000 2.427 112 V HA 0.299 4.419 4.120 -0.001 0.000 0.268 112 V C -0.042 176.141 176.094 0.148 0.000 1.046 112 V CA 0.080 62.467 62.300 0.145 0.000 0.970 112 V CB 0.680 32.589 31.823 0.143 0.000 1.001 112 V HN 0.745 nan 8.190 nan 0.000 0.476 113 E N 6.782 127.060 120.200 0.131 0.000 2.506 113 E HA 0.374 4.724 4.350 -0.001 0.000 0.308 113 E C -2.650 174.029 176.600 0.131 0.000 0.931 113 E CA -0.979 55.503 56.400 0.136 0.000 0.800 113 E CB 2.352 32.124 29.700 0.120 0.000 1.292 113 E HN 0.272 nan 8.360 nan 0.000 0.401 114 P HA 0.206 nan 4.420 nan 0.000 0.220 114 P C -0.209 177.228 177.300 0.228 0.000 1.154 114 P CA 1.220 64.472 63.100 0.252 0.000 0.830 114 P CB 0.183 32.143 31.700 0.433 0.000 0.803 127 R N -0.786 119.540 120.500 -0.290 0.000 2.293 127 R HA -0.028 4.312 4.340 -0.001 0.000 0.219 127 R C 0.294 176.391 176.300 -0.339 0.000 1.091 127 R CA 1.202 57.047 56.100 -0.424 0.000 1.004 127 R CB -0.630 29.398 30.300 -0.453 0.000 0.865 127 R HN 0.507 nan 8.270 nan 0.000 0.469 128 Y N 0.847 121.124 120.300 -0.037 0.000 2.457 128 Y HA 0.295 4.844 4.550 -0.001 0.000 0.263 128 Y C 0.523 176.461 175.900 0.062 0.000 1.164 128 Y CA -0.502 57.618 58.100 0.034 0.000 1.274 128 Y CB 0.662 39.128 38.460 0.009 0.000 1.097 128 Y HN -0.064 nan 8.280 nan 0.000 0.523 129 I N 0.496 121.112 120.570 0.077 0.000 2.354 129 I HA 0.209 4.379 4.170 -0.001 0.000 0.292 129 I C -0.945 175.122 176.117 -0.083 0.000 0.989 129 I CA -1.081 60.265 61.300 0.077 0.000 1.188 129 I CB 0.369 38.404 38.000 0.058 0.000 1.342 129 I HN -0.123 nan 8.210 nan 0.000 0.457 130 F N 5.132 125.103 119.950 0.035 0.000 2.467 130 F HA 0.538 5.065 4.527 -0.001 0.000 0.336 130 F C 0.762 176.638 175.800 0.126 0.000 1.123 130 F CA -0.652 57.325 58.000 -0.039 0.000 0.964 130 F CB 1.484 40.191 39.000 -0.488 0.000 1.136 130 F HN 0.314 nan 8.300 nan 0.000 0.447 131 R N 0.430 121.150 120.500 0.366 0.000 2.573 131 R HA 0.354 4.693 4.340 -0.001 0.000 0.272 131 R C 0.939 177.479 176.300 0.400 0.000 1.009 131 R CA -0.423 55.865 56.100 0.313 0.000 1.059 131 R CB 1.371 31.800 30.300 0.215 0.000 1.112 131 R HN 0.655 nan 8.270 nan 0.000 0.517 132 T N -0.168 114.553 114.554 0.277 0.000 3.054 132 T HA 0.229 4.578 4.350 -0.001 0.000 0.259 132 T C 0.300 175.099 174.700 0.164 0.000 1.092 132 T CA 1.020 63.267 62.100 0.245 0.000 1.121 132 T CB 0.092 69.072 68.868 0.186 0.000 0.912 132 T HN 0.856 nan 8.240 nan 0.000 0.489 133 G N 0.949 109.833 108.800 0.141 0.000 2.375 133 G HA2 0.096 4.056 3.960 -0.001 0.000 0.663 133 G HA3 0.096 4.056 3.960 -0.001 0.000 0.663 133 G C -1.518 173.423 174.900 0.068 0.000 1.391 133 G CA -1.173 43.978 45.100 0.085 0.000 0.949 133 G HN 0.208 nan 8.290 nan 0.000 0.646 134 R N 0.537 121.060 120.500 0.039 0.000 2.459 134 R HA 0.659 4.999 4.340 -0.001 0.000 0.281 134 R C 0.294 176.592 176.300 -0.004 0.000 1.050 134 R CA -0.267 55.843 56.100 0.018 0.000 1.055 134 R CB 1.088 31.392 30.300 0.006 0.000 1.045 134 R HN 1.000 nan 8.270 nan 0.000 0.495 135 N N -2.493 116.188 118.700 -0.032 0.000 2.961 135 N HA 0.017 4.756 4.740 -0.001 0.000 0.245 135 N C 0.123 175.530 175.510 -0.171 0.000 1.404 135 N CA -0.585 52.419 53.050 -0.077 0.000 0.880 135 N CB 0.742 39.208 38.487 -0.037 0.000 1.461 135 N HN 0.290 nan 8.380 nan 0.000 0.510 136 S N -0.572 115.004 115.700 -0.208 0.000 2.442 136 S HA -0.122 4.347 4.470 -0.001 0.000 0.236 136 S C 1.299 175.581 174.600 -0.530 0.000 1.007 136 S CA 1.300 59.335 58.200 -0.276 0.000 0.965 136 S CB -0.643 62.480 63.200 -0.128 0.000 0.773 136 S HN 0.477 nan 8.310 nan 0.000 0.504 137 S N 1.924 117.254 115.700 -0.616 0.000 2.368 137 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 137 S C 2.102 176.245 174.600 -0.762 0.000 1.029 137 S CA 1.351 59.000 58.200 -0.918 0.000 0.988 137 S CB -0.351 61.834 63.200 -1.691 0.000 0.838 137 S HN 0.690 nan 8.310 nan 0.000 0.462 138 Q N 0.927 120.422 119.800 -0.508 0.000 2.046 138 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 138 Q C 1.717 177.570 176.000 -0.246 0.000 0.975 138 Q CA 1.397 57.035 55.803 -0.274 0.000 0.836 138 Q CB -0.232 28.448 28.738 -0.097 0.000 0.896 138 Q HN 0.338 nan 8.270 nan 0.000 0.428 139 D N 0.632 120.878 120.400 -0.258 0.000 2.133 139 D HA -0.222 4.418 4.640 -0.001 0.000 0.192 139 D C 1.792 177.913 176.300 -0.298 0.000 1.001 139 D CA 1.667 55.527 54.000 -0.233 0.000 0.844 139 D CB -0.346 40.316 40.800 -0.229 0.000 0.944 139 D HN 0.322 nan 8.370 nan 0.000 0.447 140 A N 0.397 122.919 122.820 -0.496 0.000 1.902 140 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 140 A C 2.438 179.832 177.584 -0.317 0.000 1.181 140 A CA 1.009 52.703 52.037 -0.571 0.000 0.623 140 A CB -0.696 17.595 19.000 -1.181 0.000 0.818 140 A HN 0.222 nan 8.150 nan 0.000 0.443 141 I N -0.236 120.165 120.570 -0.282 0.000 2.179 141 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 141 I C 2.702 178.772 176.117 -0.077 0.000 1.088 141 I CA 1.472 62.692 61.300 -0.134 0.000 1.357 141 I CB -0.333 37.610 38.000 -0.094 0.000 1.051 141 I HN 0.241 nan 8.210 nan 0.000 0.409 142 S N 0.811 116.457 115.700 -0.090 0.000 2.374 142 S HA -0.225 4.244 4.470 -0.001 0.000 0.227 142 S C 1.658 176.226 174.600 -0.053 0.000 1.037 142 S CA 1.892 60.060 58.200 -0.054 0.000 1.024 142 S CB -0.584 62.581 63.200 -0.058 0.000 0.861 142 S HN 0.437 nan 8.310 nan 0.000 0.456 143 N N 1.666 120.316 118.700 -0.085 0.000 2.018 143 N HA -0.096 4.643 4.740 -0.001 0.000 0.196 143 N C 1.917 177.401 175.510 -0.044 0.000 1.043 143 N CA 1.531 54.539 53.050 -0.070 0.000 0.856 143 N CB -0.504 37.923 38.487 -0.099 0.000 1.042 143 N HN 0.414 nan 8.380 nan 0.000 0.423 144 A N 0.263 123.055 122.820 -0.046 0.000 1.917 144 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 144 A C 2.390 179.973 177.584 -0.002 0.000 1.182 144 A CA 1.533 53.559 52.037 -0.018 0.000 0.633 144 A CB -1.002 17.992 19.000 -0.009 0.000 0.819 144 A HN 0.146 nan 8.150 nan 0.000 0.448 145 V N -0.239 119.675 119.914 0.000 0.000 2.237 145 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 145 V C 3.085 179.185 176.094 0.009 0.000 1.046 145 V CA 2.098 64.406 62.300 0.014 0.000 1.007 145 V CB -1.401 30.433 31.823 0.019 0.000 0.638 145 V HN 0.662 nan 8.190 nan 0.000 0.445 146 A N 0.048 122.867 122.820 -0.001 0.000 1.869 146 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 146 A C 2.161 179.746 177.584 0.002 0.000 1.203 146 A CA 2.579 54.616 52.037 -0.001 0.000 0.638 146 A CB -0.810 18.184 19.000 -0.009 0.000 0.831 146 A HN 0.507 nan 8.150 nan 0.000 0.450 147 I N -0.330 120.237 120.570 -0.005 0.000 2.113 147 I HA -0.331 3.839 4.170 -0.001 0.000 0.242 147 I C 2.681 178.799 176.117 0.001 0.000 1.057 147 I CA 1.571 62.865 61.300 -0.009 0.000 1.314 147 I CB -0.697 37.292 38.000 -0.018 0.000 1.022 147 I HN 0.432 nan 8.210 nan 0.000 0.408 148 G N 0.248 109.057 108.800 0.015 0.000 2.450 148 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 148 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 148 G C 1.540 176.468 174.900 0.046 0.000 1.130 148 G CA 0.491 45.615 45.100 0.041 0.000 0.760 148 G HN 0.347 nan 8.290 nan 0.000 0.557 149 K N 0.345 120.762 120.400 0.030 0.000 2.504 149 K HA 0.173 4.493 4.320 -0.001 0.000 0.199 149 K C 0.449 177.064 176.600 0.024 0.000 1.028 149 K CA 0.109 56.413 56.287 0.027 0.000 1.164 149 K CB 0.157 32.669 32.500 0.020 0.000 0.877 149 K HN 0.438 nan 8.250 nan 0.000 0.508 150 Q N -1.050 118.765 119.800 0.026 0.000 2.587 150 Q HA 0.384 4.723 4.340 -0.001 0.000 0.293 150 Q C -0.067 175.951 176.000 0.030 0.000 1.083 150 Q CA -1.075 54.741 55.803 0.022 0.000 0.792 150 Q CB 1.483 30.228 28.738 0.011 0.000 1.484 150 Q HN 0.150 nan 8.270 nan 0.000 0.446 151 G N -0.097 108.719 108.800 0.028 0.000 2.539 151 G HA2 0.452 4.412 3.960 -0.001 0.000 0.258 151 G HA3 0.452 4.412 3.960 -0.001 0.000 0.258 151 G C -0.733 174.185 174.900 0.029 0.000 1.202 151 G CA -0.211 44.911 45.100 0.037 0.000 0.851 151 G HN 0.229 nan 8.290 nan 0.000 0.556 152 V N 0.345 120.287 119.914 0.047 0.000 2.588 152 V HA 0.569 4.688 4.120 -0.001 0.000 0.304 152 V C -0.197 175.930 176.094 0.056 0.000 1.042 152 V CA -0.744 61.575 62.300 0.031 0.000 0.877 152 V CB 2.037 33.854 31.823 -0.010 0.000 0.996 152 V HN 0.799 nan 8.190 nan 0.000 0.425 153 T N 5.729 120.316 114.554 0.054 0.000 2.815 153 T HA 0.705 5.054 4.350 -0.001 0.000 0.289 153 T C -0.410 174.341 174.700 0.085 0.000 1.000 153 T CA -0.137 62.000 62.100 0.062 0.000 0.958 153 T CB 1.108 70.006 68.868 0.051 0.000 0.944 153 T HN 0.393 nan 8.240 nan 0.000 0.442 154 I N 2.245 122.877 120.570 0.104 0.000 2.607 154 I HA 0.752 4.922 4.170 -0.001 0.000 0.305 154 I C -0.051 176.144 176.117 0.129 0.000 0.995 154 I CA -0.942 60.449 61.300 0.150 0.000 1.148 154 I CB 1.697 39.827 38.000 0.216 0.000 1.323 154 I HN 0.698 nan 8.210 nan 0.000 0.461 155 A N 3.416 126.316 122.820 0.133 0.000 2.357 155 A HA 0.628 4.947 4.320 -0.001 0.000 0.295 155 A C -0.466 177.160 177.584 0.069 0.000 1.121 155 A CA -0.436 51.650 52.037 0.082 0.000 0.742 155 A CB 1.184 20.216 19.000 0.053 0.000 1.181 155 A HN 0.593 nan 8.150 nan 0.000 0.454 156 T N 1.902 116.472 114.554 0.026 0.000 2.910 156 T HA 0.516 4.865 4.350 -0.001 0.000 0.293 156 T C -0.705 173.931 174.700 -0.107 0.000 1.015 156 T CA 0.319 62.400 62.100 -0.033 0.000 1.094 156 T CB 0.452 69.281 68.868 -0.067 0.000 0.968 156 T HN 0.713 nan 8.240 nan 0.000 0.521 157 L N 3.229 124.402 121.223 -0.084 0.000 2.438 157 L HA 0.832 5.171 4.340 -0.001 0.000 0.270 157 L C -0.888 175.998 176.870 0.027 0.000 0.972 157 L CA -0.237 54.568 54.840 -0.058 0.000 0.831 157 L CB 1.167 43.220 42.059 -0.010 0.000 1.273 157 L HN 0.784 nan 8.230 nan 0.000 0.405 158 A N 3.752 126.583 122.820 0.018 0.000 2.568 158 A HA 0.782 5.102 4.320 -0.001 0.000 0.291 158 A C -1.422 176.189 177.584 0.045 0.000 1.159 158 A CA -0.689 51.388 52.037 0.067 0.000 0.679 158 A CB 1.184 20.149 19.000 -0.059 0.000 1.285 158 A HN 0.644 nan 8.150 nan 0.000 0.428 159 Q N 0.119 119.749 119.800 -0.284 0.000 2.221 159 Q HA 0.335 4.674 4.340 -0.001 0.000 0.242 159 Q C -0.826 175.081 176.000 -0.154 0.000 0.940 159 Q CA -0.433 55.110 55.803 -0.433 0.000 0.896 159 Q CB 1.194 29.360 28.738 -0.954 0.000 1.226 159 Q HN 0.605 nan 8.270 nan 0.000 0.463 160 D N 1.440 121.811 120.400 -0.049 0.000 3.060 160 D HA 0.075 4.715 4.640 -0.001 0.000 0.245 160 D C -1.246 175.084 176.300 0.050 0.000 1.274 160 D CA 0.117 54.132 54.000 0.025 0.000 0.864 160 D CB -0.228 40.614 40.800 0.071 0.000 1.073 160 D HN 0.377 nan 8.370 nan 0.000 0.473 161 Y N -2.873 117.438 120.300 0.017 0.000 2.698 161 Y HA 0.651 5.201 4.550 -0.001 0.000 0.332 161 Y C 1.351 177.282 175.900 0.053 0.000 1.119 161 Y CA -1.060 57.048 58.100 0.014 0.000 1.109 161 Y CB 0.351 38.809 38.460 -0.004 0.000 1.308 161 Y HN -0.225 nan 8.280 nan 0.000 0.499 162 A N 1.231 124.268 122.820 0.363 0.000 1.903 162 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 162 A C 1.939 179.657 177.584 0.224 0.000 1.191 162 A CA 2.358 54.530 52.037 0.225 0.000 0.638 162 A CB -1.488 17.629 19.000 0.195 0.000 0.823 162 A HN 1.016 nan 8.150 nan 0.000 0.451 163 F N 0.801 120.859 119.950 0.180 0.000 2.134 163 F HA 0.021 4.548 4.527 -0.001 0.000 0.299 163 F C 2.192 177.958 175.800 -0.057 0.000 1.097 163 F CA 1.653 59.704 58.000 0.084 0.000 1.264 163 F CB -0.679 38.461 39.000 0.234 0.000 1.001 163 F HN 0.187 nan 8.300 nan 0.000 0.479 164 G N 0.753 109.471 108.800 -0.136 0.000 2.421 164 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 164 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 164 G C 1.720 176.575 174.900 -0.074 0.000 1.171 164 G CA 0.758 45.705 45.100 -0.254 0.000 0.775 164 G HN 0.378 nan 8.290 nan 0.000 0.543 165 R N 0.292 120.789 120.500 -0.004 0.000 2.148 165 R HA 0.024 4.364 4.340 -0.001 0.000 0.223 165 R C 1.992 178.297 176.300 0.010 0.000 1.088 165 R CA 1.108 57.228 56.100 0.032 0.000 0.985 165 R CB -0.124 30.109 30.300 -0.112 0.000 0.880 165 R HN 0.283 nan 8.270 nan 0.000 0.451 166 D N 0.199 120.585 120.400 -0.022 0.000 2.103 166 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 166 D C 1.965 178.232 176.300 -0.055 0.000 0.978 166 D CA 1.442 55.429 54.000 -0.022 0.000 0.829 166 D CB -0.508 40.289 40.800 -0.005 0.000 0.981 166 D HN 0.299 nan 8.370 nan 0.000 0.464 167 G N 1.267 109.963 108.800 -0.174 0.000 2.553 167 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 167 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 167 G C 1.842 176.733 174.900 -0.015 0.000 1.195 167 G CA 1.133 46.112 45.100 -0.201 0.000 0.779 167 G HN 0.253 nan 8.290 nan 0.000 0.577 168 V N 1.591 121.523 119.914 0.030 0.000 2.594 168 V HA -0.079 4.040 4.120 -0.001 0.000 0.253 168 V C 3.251 179.442 176.094 0.162 0.000 1.069 168 V CA 1.730 64.115 62.300 0.141 0.000 1.082 168 V CB -0.761 31.163 31.823 0.167 0.000 0.680 168 V HN 0.534 nan 8.190 nan 0.000 0.469 169 A N 0.434 123.309 122.820 0.092 0.000 1.865 169 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 169 A C 2.468 180.073 177.584 0.037 0.000 1.191 169 A CA 2.334 54.404 52.037 0.056 0.000 0.623 169 A CB -0.906 18.110 19.000 0.027 0.000 0.826 169 A HN 0.564 nan 8.150 nan 0.000 0.444 170 A N -1.270 121.575 122.820 0.041 0.000 1.877 170 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 170 A C 2.091 179.687 177.584 0.021 0.000 1.186 170 A CA 1.660 53.713 52.037 0.026 0.000 0.620 170 A CB -0.786 18.235 19.000 0.037 0.000 0.822 170 A HN 0.786 nan 8.150 nan 0.000 0.443 171 F N 0.714 120.618 119.950 -0.076 0.000 2.069 171 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 171 F C 2.103 177.796 175.800 -0.178 0.000 1.113 171 F CA 2.374 60.282 58.000 -0.153 0.000 1.214 171 F CB -0.347 38.535 39.000 -0.197 0.000 0.978 171 F HN 0.154 nan 8.300 nan 0.000 0.474 172 K N -0.162 120.140 120.400 -0.162 0.000 2.127 172 K HA -0.273 4.047 4.320 -0.001 0.000 0.208 172 K C 2.125 178.576 176.600 -0.247 0.000 1.047 172 K CA 1.796 57.954 56.287 -0.215 0.000 0.927 172 K CB -0.239 32.252 32.500 -0.015 0.000 0.716 172 K HN 0.212 nan 8.250 nan 0.000 0.450 173 E N -0.007 120.088 120.200 -0.174 0.000 2.112 173 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 173 E C 1.602 178.084 176.600 -0.198 0.000 0.979 173 E CA 1.228 57.541 56.400 -0.145 0.000 0.814 173 E CB -0.133 29.517 29.700 -0.083 0.000 0.762 173 E HN 0.325 nan 8.360 nan 0.000 0.460 174 A N 0.461 123.128 122.820 -0.256 0.000 1.898 174 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 174 A C 2.101 179.459 177.584 -0.376 0.000 1.181 174 A CA 1.275 53.147 52.037 -0.274 0.000 0.620 174 A CB -0.634 18.219 19.000 -0.245 0.000 0.819 174 A HN 0.337 nan 8.150 nan 0.000 0.442 175 L N -0.634 120.247 121.223 -0.571 0.000 2.549 175 L HA 0.103 4.442 4.340 -0.001 0.000 0.229 175 L C 2.263 178.935 176.870 -0.330 0.000 1.158 175 L CA 1.414 55.923 54.840 -0.553 0.000 0.842 175 L CB -0.407 41.166 42.059 -0.809 0.000 0.952 175 L HN 0.317 nan 8.230 nan 0.000 0.452 176 A N -0.947 121.714 122.820 -0.265 0.000 2.081 176 A HA -0.023 4.296 4.320 -0.001 0.000 0.214 176 A C 1.911 179.397 177.584 -0.163 0.000 1.158 176 A CA 0.565 52.494 52.037 -0.180 0.000 0.724 176 A CB -0.241 18.674 19.000 -0.141 0.000 0.826 176 A HN 0.457 nan 8.150 nan 0.000 0.463 177 K N -0.319 119.969 120.400 -0.186 0.000 2.546 177 K HA 0.154 4.473 4.320 -0.001 0.000 0.198 177 K C 0.855 177.323 176.600 -0.220 0.000 1.028 177 K CA 0.710 56.894 56.287 -0.171 0.000 1.150 177 K CB 0.117 32.523 32.500 -0.158 0.000 0.876 177 K HN 0.293 nan 8.250 nan 0.000 0.508 178 T N -1.279 113.123 114.554 -0.253 0.000 3.138 178 T HA 0.162 4.511 4.350 -0.001 0.000 0.245 178 T C 1.228 175.771 174.700 -0.261 0.000 0.982 178 T CA 0.766 62.639 62.100 -0.378 0.000 1.134 178 T CB 0.494 69.087 68.868 -0.459 0.000 1.032 178 T HN 0.386 nan 8.240 nan 0.000 0.442 179 G N 1.280 109.996 108.800 -0.139 0.000 2.184 179 G HA2 0.012 3.971 3.960 -0.001 0.000 0.206 179 G HA3 0.012 3.971 3.960 -0.001 0.000 0.206 179 G C 0.242 175.152 174.900 0.017 0.000 0.995 179 G CA 0.138 45.206 45.100 -0.053 0.000 0.651 179 G HN 0.856 nan 8.290 nan 0.000 0.511 180 A N -0.411 122.439 122.820 0.050 0.000 2.272 180 A HA 0.825 5.144 4.320 -0.001 0.000 0.275 180 A C 0.467 178.069 177.584 0.030 0.000 1.096 180 A CA 0.895 52.989 52.037 0.094 0.000 0.822 180 A CB 0.904 20.011 19.000 0.178 0.000 1.088 180 A HN 0.819 nan 8.150 nan 0.000 0.495 181 T N 0.561 115.137 114.554 0.037 0.000 2.855 181 T HA 0.508 4.857 4.350 -0.001 0.000 0.281 181 T C -0.735 173.984 174.700 0.032 0.000 1.007 181 T CA -0.330 61.782 62.100 0.021 0.000 1.009 181 T CB 0.351 69.233 68.868 0.023 0.000 0.983 181 T HN 0.471 nan 8.240 nan 0.000 0.455 182 L N 4.244 125.481 121.223 0.023 0.000 2.262 182 L HA 0.533 4.872 4.340 -0.001 0.000 0.288 182 L C 1.149 178.043 176.870 0.041 0.000 1.035 182 L CA -0.489 54.378 54.840 0.044 0.000 0.820 182 L CB 0.901 42.984 42.059 0.041 0.000 1.204 182 L HN 0.905 nan 8.230 nan 0.000 0.424 183 A N 3.281 126.129 122.820 0.045 0.000 1.930 183 A HA 0.076 4.395 4.320 -0.001 0.000 0.215 183 A C 0.899 178.503 177.584 0.033 0.000 1.176 183 A CA 1.054 53.112 52.037 0.035 0.000 0.632 183 A CB 0.155 19.175 19.000 0.034 0.000 0.819 183 A HN 0.619 nan 8.150 nan 0.000 0.445 184 T N -0.713 113.863 114.554 0.036 0.000 2.977 184 T HA 0.432 4.782 4.350 -0.001 0.000 0.345 184 T C -2.321 172.390 174.700 0.018 0.000 1.562 184 T CA -0.622 61.495 62.100 0.029 0.000 1.090 184 T CB 1.217 70.094 68.868 0.014 0.000 1.383 184 T HN 0.313 nan 8.240 nan 0.000 0.484 185 E N 2.508 122.719 120.200 0.018 0.000 2.165 185 E HA 0.446 4.795 4.350 -0.001 0.000 0.266 185 E C -0.822 175.698 176.600 -0.132 0.000 0.889 185 E CA -0.933 55.420 56.400 -0.078 0.000 0.756 185 E CB 1.455 31.163 29.700 0.014 0.000 1.131 185 E HN 0.346 nan 8.360 nan 0.000 0.411 186 E N 2.404 122.456 120.200 -0.245 0.000 2.156 186 E HA 0.250 4.599 4.350 -0.001 0.000 0.279 186 E C -1.150 175.248 176.600 -0.336 0.000 0.965 186 E CA -0.534 55.769 56.400 -0.162 0.000 0.789 186 E CB 1.194 30.850 29.700 -0.073 0.000 1.098 186 E HN 0.455 nan 8.360 nan 0.000 0.397 187 Y N 1.045 121.379 120.300 0.056 0.000 2.328 187 Y HA 0.269 4.818 4.550 -0.001 0.000 0.333 187 Y C 0.429 176.369 175.900 0.068 0.000 0.958 187 Y CA -0.919 57.214 58.100 0.054 0.000 1.167 187 Y CB 1.495 39.967 38.460 0.019 0.000 1.151 187 Y HN 0.232 nan 8.280 nan 0.000 0.470 188 V N 1.262 121.312 119.914 0.227 0.000 3.096 188 V HA 0.793 4.913 4.120 -0.001 0.000 0.319 188 V C -2.901 173.293 176.094 0.167 0.000 1.103 188 V CA -3.369 59.049 62.300 0.196 0.000 1.016 188 V CB 1.942 33.905 31.823 0.234 0.000 1.090 188 V HN 0.406 nan 8.190 nan 0.000 0.449 189 P HA 0.189 nan 4.420 nan 0.000 0.272 189 P C 1.098 178.473 177.300 0.125 0.000 1.223 189 P CA 0.315 63.477 63.100 0.103 0.000 0.784 189 P CB 0.685 32.429 31.700 0.073 0.000 0.923 190 T N -0.310 114.309 114.554 0.109 0.000 2.836 190 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 190 T C 0.979 175.785 174.700 0.177 0.000 1.080 190 T CA 2.185 64.356 62.100 0.119 0.000 1.128 190 T CB -0.785 68.203 68.868 0.199 0.000 0.839 190 T HN 0.439 nan 8.240 nan 0.000 0.507 191 T N 1.286 115.933 114.554 0.154 0.000 3.532 191 T HA 0.374 4.723 4.350 -0.001 0.000 0.241 191 T C -0.527 174.217 174.700 0.074 0.000 1.238 191 T CA -0.518 61.666 62.100 0.139 0.000 1.405 191 T CB -0.173 68.742 68.868 0.079 0.000 0.971 191 T HN 0.216 nan 8.240 nan 0.000 0.640 192 T N 2.239 116.846 114.554 0.088 0.000 2.738 192 T HA 0.297 4.647 4.350 -0.001 0.000 0.298 192 T C 1.346 175.720 174.700 -0.544 0.000 0.962 192 T CA -0.419 61.561 62.100 -0.200 0.000 0.972 192 T CB 1.086 69.819 68.868 -0.226 0.000 0.928 192 T HN 0.508 nan 8.240 nan 0.000 0.474 193 T N -0.190 114.098 114.554 -0.443 0.000 3.040 193 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 193 T C 0.334 174.771 174.700 -0.438 0.000 1.058 193 T CA -0.296 61.611 62.100 -0.321 0.000 0.988 193 T CB 0.266 69.102 68.868 -0.054 0.000 0.993 193 T HN 0.396 nan 8.240 nan 0.000 0.519 194 D N 0.669 120.692 120.400 -0.628 0.000 2.462 194 D HA 0.344 4.984 4.640 -0.001 0.000 0.245 194 D C -0.970 175.081 176.300 -0.416 0.000 1.122 194 D CA -1.188 52.612 54.000 -0.334 0.000 0.864 194 D CB 0.531 41.244 40.800 -0.144 0.000 1.098 194 D HN 0.129 nan 8.370 nan 0.000 0.541 195 F N 1.670 121.588 119.950 -0.053 0.000 2.772 195 F HA 0.207 4.734 4.527 -0.001 0.000 0.302 195 F C 2.071 177.821 175.800 -0.083 0.000 1.136 195 F CA -0.480 57.474 58.000 -0.077 0.000 1.322 195 F CB 0.043 38.968 39.000 -0.125 0.000 0.967 195 F HN 0.186 nan 8.300 nan 0.000 0.513 196 T N 0.263 114.873 114.554 0.094 0.000 2.720 196 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 196 T C 2.322 177.022 174.700 -0.001 0.000 1.037 196 T CA 1.884 64.014 62.100 0.050 0.000 1.144 196 T CB -0.145 68.749 68.868 0.042 0.000 0.864 196 T HN 0.428 nan 8.240 nan 0.000 0.444 197 A N 0.792 123.606 122.820 -0.010 0.000 1.903 197 A HA 0.101 4.420 4.320 -0.001 0.000 0.213 197 A C 2.564 180.113 177.584 -0.058 0.000 1.185 197 A CA 0.912 52.933 52.037 -0.028 0.000 0.628 197 A CB -0.671 18.318 19.000 -0.018 0.000 0.830 197 A HN 0.353 nan 8.150 nan 0.000 0.446 198 V N 0.234 120.123 119.914 -0.041 0.000 2.237 198 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 198 V C 2.830 178.807 176.094 -0.195 0.000 1.046 198 V CA 1.934 64.197 62.300 -0.061 0.000 1.007 198 V CB -1.879 29.957 31.823 0.022 0.000 0.638 198 V HN 0.513 nan 8.190 nan 0.000 0.445 199 G N -1.059 107.585 108.800 -0.261 0.000 2.475 199 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.220 199 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.220 199 G C 1.566 175.842 174.900 -1.040 0.000 1.125 199 G CA 1.238 45.938 45.100 -0.666 0.000 0.755 199 G HN 0.528 nan 8.290 nan 0.000 0.565 200 Q N -0.446 119.074 119.800 -0.466 0.000 2.123 200 Q HA 0.111 4.450 4.340 -0.001 0.000 0.199 200 Q C 2.630 178.499 176.000 -0.218 0.000 0.966 200 Q CA 1.071 56.725 55.803 -0.248 0.000 0.845 200 Q CB -0.110 28.590 28.738 -0.063 0.000 0.907 200 Q HN 0.446 nan 8.270 nan 0.000 0.439 201 R N -0.968 119.415 120.500 -0.195 0.000 2.115 201 R HA -0.063 4.276 4.340 -0.001 0.000 0.226 201 R C 1.609 177.822 176.300 -0.145 0.000 1.100 201 R CA 0.720 56.747 56.100 -0.122 0.000 0.980 201 R CB -0.057 30.194 30.300 -0.082 0.000 0.875 201 R HN 0.208 nan 8.270 nan 0.000 0.445 202 L N -0.592 120.483 121.223 -0.247 0.000 2.109 202 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 202 L C 1.720 178.526 176.870 -0.107 0.000 1.086 202 L CA 1.616 56.336 54.840 -0.200 0.000 0.760 202 L CB -0.748 41.146 42.059 -0.275 0.000 0.910 202 L HN 0.117 nan 8.230 nan 0.000 0.437 203 F N -0.086 119.725 119.950 -0.232 0.000 2.259 203 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 203 F C 2.283 177.810 175.800 -0.454 0.000 1.088 203 F CA 0.490 58.191 58.000 -0.498 0.000 1.358 203 F CB -1.035 37.408 39.000 -0.929 0.000 1.040 203 F HN 0.166 nan 8.300 nan 0.000 0.505 204 D N -0.147 120.186 120.400 -0.110 0.000 2.269 204 D HA -0.012 4.627 4.640 -0.001 0.000 0.208 204 D C 2.260 178.538 176.300 -0.037 0.000 0.963 204 D CA 1.032 54.988 54.000 -0.072 0.000 0.864 204 D CB -0.198 40.579 40.800 -0.038 0.000 0.936 204 D HN 0.225 nan 8.370 nan 0.000 0.505 205 A N -0.057 122.744 122.820 -0.032 0.000 1.975 205 A HA 0.058 4.378 4.320 -0.001 0.000 0.215 205 A C 2.114 179.703 177.584 0.008 0.000 1.170 205 A CA 0.475 52.508 52.037 -0.007 0.000 0.656 205 A CB -0.197 18.799 19.000 -0.006 0.000 0.821 205 A HN 0.187 nan 8.150 nan 0.000 0.449 206 L N -1.347 119.882 121.223 0.009 0.000 2.513 206 L HA 0.060 4.399 4.340 -0.001 0.000 0.222 206 L C 1.904 178.791 176.870 0.029 0.000 1.096 206 L CA 0.082 54.940 54.840 0.030 0.000 0.857 206 L CB -0.255 41.836 42.059 0.054 0.000 1.026 206 L HN 0.257 nan 8.230 nan 0.000 0.469 207 K N 0.862 121.264 120.400 0.003 0.000 2.008 207 K HA -0.293 4.026 4.320 -0.001 0.000 0.233 207 K C 0.968 177.615 176.600 0.078 0.000 0.945 207 K CA 2.335 58.646 56.287 0.041 0.000 1.024 207 K CB -0.245 32.279 32.500 0.040 0.000 0.687 207 K HN 0.185 nan 8.250 nan 0.000 0.545 208 D N 0.578 121.015 120.400 0.060 0.000 2.349 208 D HA 0.053 4.692 4.640 -0.001 0.000 0.214 208 D C -0.171 176.153 176.300 0.040 0.000 1.063 208 D CA 0.326 54.358 54.000 0.054 0.000 0.847 208 D CB 0.194 41.023 40.800 0.048 0.000 0.933 208 D HN 0.209 nan 8.370 nan 0.000 0.513 209 K N 1.671 122.094 120.400 0.038 0.000 2.397 209 K HA 0.151 4.471 4.320 -0.001 0.000 0.265 209 K C -2.235 174.384 176.600 0.031 0.000 0.982 209 K CA -0.636 55.670 56.287 0.032 0.000 0.931 209 K CB 0.168 32.688 32.500 0.033 0.000 0.943 209 K HN 0.041 nan 8.250 nan 0.000 0.501 210 P HA 0.240 nan 4.420 nan 0.000 0.298 210 P C -0.499 176.814 177.300 0.022 0.000 1.341 210 P CA -0.680 62.433 63.100 0.022 0.000 1.032 210 P CB 2.160 33.870 31.700 0.017 0.000 1.386 211 G N 0.787 109.599 108.800 0.020 0.000 2.850 211 G HA2 0.091 4.050 3.960 -0.001 0.000 0.207 211 G HA3 0.091 4.050 3.960 -0.001 0.000 0.207 211 G C 0.137 175.045 174.900 0.014 0.000 1.174 211 G CA 0.069 45.178 45.100 0.014 0.000 0.844 211 G HN 0.367 nan 8.290 nan 0.000 0.635 212 K N 1.471 121.876 120.400 0.008 0.000 2.258 212 K HA 0.379 4.698 4.320 -0.001 0.000 0.284 212 K C -0.961 175.656 176.600 0.027 0.000 1.051 212 K CA 0.023 56.315 56.287 0.008 0.000 0.923 212 K CB 1.028 33.516 32.500 -0.020 0.000 1.046 212 K HN 0.113 nan 8.250 nan 0.000 0.474 213 K N 3.938 124.362 120.400 0.040 0.000 2.376 213 K HA 0.529 4.849 4.320 -0.001 0.000 0.257 213 K C -0.629 176.016 176.600 0.076 0.000 0.939 213 K CA -0.379 55.944 56.287 0.060 0.000 0.809 213 K CB 1.533 34.070 32.500 0.061 0.000 1.121 213 K HN 0.371 nan 8.250 nan 0.000 0.425 214 I N 3.348 123.978 120.570 0.100 0.000 2.722 214 I HA 0.381 4.551 4.170 -0.001 0.000 0.295 214 I C -0.898 175.309 176.117 0.149 0.000 1.161 214 I CA -0.889 60.487 61.300 0.126 0.000 1.032 214 I CB 2.126 40.223 38.000 0.162 0.000 1.244 214 I HN 0.463 nan 8.210 nan 0.000 0.421 215 I N 4.723 125.368 120.570 0.126 0.000 2.330 215 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 215 I C -0.805 175.372 176.117 0.100 0.000 1.001 215 I CA -0.309 61.054 61.300 0.104 0.000 1.193 215 I CB 1.192 39.226 38.000 0.057 0.000 1.345 215 I HN 0.519 nan 8.210 nan 0.000 0.461 216 W N 8.773 130.011 121.300 -0.105 0.000 2.317 216 W HA 0.433 5.092 4.660 -0.001 0.000 0.327 216 W C -0.694 175.693 176.519 -0.221 0.000 1.036 216 W CA -0.662 56.557 57.345 -0.210 0.000 1.419 216 W CB 1.363 30.568 29.460 -0.425 0.000 1.253 216 W HN 0.271 nan 8.180 nan 0.000 0.392 217 V N 6.627 126.393 119.914 -0.247 0.000 2.509 217 V HA 0.531 4.651 4.120 -0.001 0.000 0.284 217 V C -0.554 175.469 176.094 -0.118 0.000 1.047 217 V CA -0.563 61.663 62.300 -0.123 0.000 0.952 217 V CB 1.637 33.378 31.823 -0.137 0.000 0.988 217 V HN 0.378 nan 8.190 nan 0.000 0.469 218 I N 6.676 127.294 120.570 0.079 0.000 2.439 218 I HA 0.537 4.707 4.170 -0.001 0.000 0.285 218 I C -0.773 175.526 176.117 0.303 0.000 1.021 218 I CA -0.255 61.105 61.300 0.100 0.000 1.091 218 I CB 1.568 39.573 38.000 0.009 0.000 1.242 218 I HN 0.734 nan 8.210 nan 0.000 0.439 219 W N 5.649 127.022 121.300 0.122 0.000 3.137 219 W HA 0.743 5.403 4.660 -0.000 0.000 0.324 219 W C -1.509 175.162 176.519 0.253 0.000 1.253 219 W CA -0.468 56.998 57.345 0.201 0.000 1.183 219 W CB 2.421 31.922 29.460 0.069 0.000 1.424 219 W HN 0.482 nan 8.180 nan 0.000 0.566 226 L N 0.745 121.689 121.223 -0.464 0.000 2.013 226 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 226 L C 2.068 178.778 176.870 -0.266 0.000 1.073 226 L CA 2.692 57.350 54.840 -0.303 0.000 0.753 226 L CB -1.959 39.967 42.059 -0.223 0.000 0.890 226 L HN 0.216 nan 8.230 nan 0.000 0.432 227 T N -0.164 114.231 114.554 -0.265 0.000 2.595 227 T HA -0.166 4.183 4.350 -0.001 0.000 0.264 227 T C 1.889 176.467 174.700 -0.203 0.000 1.058 227 T CA 1.121 63.105 62.100 -0.192 0.000 1.166 227 T CB -0.098 68.674 68.868 -0.159 0.000 0.863 227 T HN 0.151 nan 8.240 nan 0.000 0.415 228 K N 0.892 121.105 120.400 -0.312 0.000 2.218 228 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 228 K C 2.053 178.528 176.600 -0.208 0.000 1.046 228 K CA 0.700 56.830 56.287 -0.263 0.000 0.933 228 K CB -0.659 31.564 32.500 -0.460 0.000 0.728 228 K HN 0.223 nan 8.250 nan 0.000 0.454 229 L N 0.840 121.897 121.223 -0.276 0.000 2.202 229 L HA 0.024 4.364 4.340 -0.001 0.000 0.205 229 L C 2.176 179.051 176.870 0.007 0.000 1.083 229 L CA 1.339 56.102 54.840 -0.127 0.000 0.790 229 L CB -0.288 41.652 42.059 -0.199 0.000 0.942 229 L HN 0.030 nan 8.230 nan 0.000 0.452 230 Q N -0.065 119.704 119.800 -0.053 0.000 2.224 230 Q HA -0.073 4.267 4.340 -0.001 0.000 0.203 230 Q C 0.266 176.262 176.000 -0.008 0.000 0.970 230 Q CA 0.578 56.367 55.803 -0.024 0.000 0.865 230 Q CB -0.279 28.425 28.738 -0.057 0.000 0.922 230 Q HN 0.509 nan 8.270 nan 0.000 0.445 234 P HA 0.076 nan 4.420 nan 0.000 0.230 234 P C 1.074 178.267 177.300 -0.179 0.000 1.168 234 P CA 0.466 63.400 63.100 -0.276 0.000 0.793 234 P CB 0.366 32.032 31.700 -0.058 0.000 0.851 235 K N 0.521 120.844 120.400 -0.128 0.000 2.173 235 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 235 K C 1.914 178.418 176.600 -0.160 0.000 1.046 235 K CA 1.251 57.475 56.287 -0.105 0.000 0.929 235 K CB -0.419 32.032 32.500 -0.083 0.000 0.720 235 K HN 0.253 nan 8.250 nan 0.000 0.453 236 R N -0.042 120.293 120.500 -0.275 0.000 2.159 236 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 236 R C 1.251 177.258 176.300 -0.489 0.000 1.131 236 R CA 1.450 57.304 56.100 -0.410 0.000 0.982 236 R CB -0.406 29.550 30.300 -0.573 0.000 0.868 236 R HN 0.348 nan 8.270 nan 0.000 0.453 237 Y N -0.535 119.644 120.300 -0.202 0.000 2.458 237 Y HA 0.305 4.855 4.550 -0.000 0.000 0.254 237 Y C 1.549 177.393 175.900 -0.094 0.000 1.120 237 Y CA 0.288 58.297 58.100 -0.151 0.000 1.282 237 Y CB 0.818 39.159 38.460 -0.198 0.000 1.109 237 Y HN 0.270 nan 8.280 nan 0.000 0.526 238 G N 1.022 109.833 108.800 0.017 0.000 2.130 238 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 238 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 238 G C -0.178 174.741 174.900 0.032 0.000 0.999 238 G CA -0.137 44.971 45.100 0.014 0.000 0.686 238 G HN 0.255 nan 8.290 nan 0.000 0.515 239 I N 0.777 121.369 120.570 0.037 0.000 2.359 239 I HA 0.471 4.640 4.170 -0.001 0.000 0.294 239 I C 0.414 176.554 176.117 0.039 0.000 0.987 239 I CA -0.751 60.582 61.300 0.055 0.000 1.225 239 I CB 1.357 39.413 38.000 0.094 0.000 1.366 239 I HN 0.176 nan 8.210 nan 0.000 0.466 240 E N 5.248 125.476 120.200 0.045 0.000 2.232 240 E HA 0.659 5.008 4.350 -0.001 0.000 0.264 240 E C -1.299 175.322 176.600 0.036 0.000 0.973 240 E CA -0.913 55.505 56.400 0.029 0.000 0.849 240 E CB 1.954 31.667 29.700 0.022 0.000 1.198 240 E HN 0.205 nan 8.360 nan 0.000 0.407 241 L N 0.495 121.718 121.223 0.000 0.000 2.304 241 L HA 0.220 4.559 4.340 -0.001 0.000 0.268 241 L C 1.410 178.225 176.870 -0.091 0.000 1.010 241 L CA -0.050 54.768 54.840 -0.036 0.000 0.813 241 L CB 1.426 43.447 42.059 -0.064 0.000 1.315 241 L HN 0.656 nan 8.230 nan 0.000 0.445 242 S N -0.973 114.606 115.700 -0.202 0.000 2.447 242 S HA -0.041 4.428 4.470 -0.001 0.000 0.233 242 S C 0.736 175.130 174.600 -0.343 0.000 1.006 242 S CA 0.809 58.758 58.200 -0.419 0.000 0.957 242 S CB -0.223 62.423 63.200 -0.922 0.000 0.773 242 S HN 0.688 nan 8.310 nan 0.000 0.507 243 T N 1.825 116.239 114.554 -0.233 0.000 2.771 243 T HA 0.643 4.992 4.350 -0.001 0.000 0.291 243 T C 0.060 174.701 174.700 -0.098 0.000 0.954 243 T CA 0.347 62.352 62.100 -0.159 0.000 1.045 243 T CB 0.937 69.721 68.868 -0.140 0.000 0.917 243 T HN 0.697 nan 8.240 nan 0.000 0.484 244 G N 1.488 110.248 108.800 -0.066 0.000 2.350 244 G HA2 0.436 4.396 3.960 -0.001 0.000 0.304 244 G HA3 0.436 4.396 3.960 -0.001 0.000 0.304 244 G C -0.627 174.272 174.900 -0.002 0.000 1.421 244 G CA -0.545 44.537 45.100 -0.030 0.000 0.934 244 G HN 0.811 nan 8.290 nan 0.000 0.632 245 G N -0.815 107.999 108.800 0.022 0.000 2.329 245 G HA2 0.563 4.523 3.960 -0.001 0.000 0.309 245 G HA3 0.563 4.523 3.960 -0.001 0.000 0.309 245 G C 0.315 175.254 174.900 0.066 0.000 1.110 245 G CA 0.229 45.362 45.100 0.056 0.000 0.923 245 G HN 1.517 nan 8.290 nan 0.000 0.430 246 N N 0.327 119.070 118.700 0.071 0.000 2.726 246 N HA -0.221 4.519 4.740 -0.001 0.000 0.253 246 N C 1.010 176.546 175.510 0.043 0.000 1.059 246 N CA 0.646 53.736 53.050 0.067 0.000 0.701 246 N CB -0.891 37.647 38.487 0.084 0.000 0.899 246 N HN 0.761 nan 8.380 nan 0.000 0.548 247 I N -3.883 116.710 120.570 0.039 0.000 3.860 247 I HA 0.238 4.408 4.170 -0.001 0.000 0.319 247 I C 0.142 176.260 176.117 0.001 0.000 1.279 247 I CA 0.180 61.496 61.300 0.025 0.000 1.220 247 I CB 0.305 38.326 38.000 0.035 0.000 1.027 247 I HN 0.078 nan 8.210 nan 0.000 0.428 248 L N 1.865 123.085 121.223 -0.004 0.000 2.331 248 L HA 0.592 4.932 4.340 -0.001 0.000 0.275 248 L C -2.192 174.596 176.870 -0.137 0.000 1.022 248 L CA -2.022 52.743 54.840 -0.126 0.000 0.812 248 L CB 1.257 43.278 42.059 -0.063 0.000 1.257 248 L HN -0.134 nan 8.230 nan 0.000 0.435 249 P HA -0.001 nan 4.420 nan 0.000 0.267 249 P C -0.531 176.784 177.300 0.025 0.000 1.200 249 P CA -0.251 62.789 63.100 -0.101 0.000 0.772 249 P CB 0.585 32.223 31.700 -0.103 0.000 0.855 250 A N 3.565 126.410 122.820 0.042 0.000 2.900 250 A HA 0.156 4.476 4.320 -0.001 0.000 0.246 250 A C 0.155 177.787 177.584 0.081 0.000 1.725 250 A CA 0.236 52.305 52.037 0.053 0.000 1.400 250 A CB -1.472 17.545 19.000 0.027 0.000 0.973 250 A HN 0.430 nan 8.150 nan 0.000 0.635 251 L N -0.962 120.353 121.223 0.153 0.000 2.334 251 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 251 L C 1.529 178.462 176.870 0.105 0.000 1.013 251 L CA -0.609 54.314 54.840 0.139 0.000 0.816 251 L CB 1.759 43.939 42.059 0.202 0.000 1.278 251 L HN 0.349 nan 8.230 nan 0.000 0.431 252 A N 1.890 124.730 122.820 0.034 0.000 2.015 252 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 252 A C 2.214 179.783 177.584 -0.024 0.000 1.163 252 A CA 1.676 53.719 52.037 0.009 0.000 0.646 252 A CB -0.418 18.575 19.000 -0.012 0.000 0.806 252 A HN 0.904 nan 8.150 nan 0.000 0.448 253 A N -1.024 121.742 122.820 -0.091 0.000 1.877 253 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 253 A C 2.041 179.472 177.584 -0.255 0.000 1.186 253 A CA 1.631 53.532 52.037 -0.227 0.000 0.620 253 A CB -0.752 18.018 19.000 -0.383 0.000 0.822 253 A HN 0.590 nan 8.150 nan 0.000 0.443 254 Y N 0.525 120.816 120.300 -0.015 0.000 2.337 254 Y HA -0.028 4.522 4.550 -0.001 0.000 0.293 254 Y C 1.854 177.778 175.900 0.041 0.000 1.123 254 Y CA 1.306 59.407 58.100 0.003 0.000 1.201 254 Y CB -0.044 38.434 38.460 0.030 0.000 1.011 254 Y HN 0.420 nan 8.280 nan 0.000 0.545 255 K N 1.094 121.598 120.400 0.173 0.000 3.077 255 K HA 0.090 4.409 4.320 -0.001 0.000 0.269 255 K C 0.508 177.166 176.600 0.097 0.000 0.973 255 K CA 0.406 56.774 56.287 0.135 0.000 1.162 255 K CB -0.175 32.384 32.500 0.098 0.000 1.079 255 K HN 0.279 nan 8.250 nan 0.000 0.456 256 R N 0.271 120.824 120.500 0.089 0.000 2.541 256 R HA 0.218 4.557 4.340 -0.001 0.000 0.332 256 R C -0.444 175.906 176.300 0.083 0.000 0.951 256 R CA -0.289 55.846 56.100 0.058 0.000 1.136 256 R CB 0.377 30.677 30.300 0.000 0.000 1.449 256 R HN 0.132 nan 8.270 nan 0.000 0.531 262 G N -1.462 107.393 108.800 0.091 0.000 2.788 262 G HA2 0.518 4.478 3.960 -0.001 0.000 0.686 262 G HA3 0.518 4.478 3.960 -0.001 0.000 0.686 262 G C 0.333 175.264 174.900 0.052 0.000 1.147 262 G CA 0.288 45.448 45.100 0.099 0.000 0.755 262 G HN 2.113 nan 8.290 nan 0.000 0.634 263 A N 1.363 124.179 122.820 -0.007 0.000 2.351 263 A HA 0.809 5.128 4.320 -0.001 0.000 0.257 263 A C 0.937 178.349 177.584 -0.287 0.000 1.087 263 A CA 0.787 52.694 52.037 -0.217 0.000 0.798 263 A CB 0.550 19.271 19.000 -0.464 0.000 1.033 263 A HN 1.600 nan 8.150 nan 0.000 0.488 264 T N 2.087 116.481 114.554 -0.268 0.000 2.749 264 T HA 0.481 4.831 4.350 -0.001 0.000 0.295 264 T C -1.087 173.435 174.700 -0.296 0.000 0.936 264 T CA 0.696 62.703 62.100 -0.154 0.000 1.060 264 T CB -0.296 68.548 68.868 -0.040 0.000 0.904 264 T HN 0.373 nan 8.240 nan 0.000 0.500 265 Y N 1.806 122.107 120.300 0.002 0.000 2.429 265 Y HA 0.478 5.027 4.550 -0.001 0.000 0.342 265 Y C -0.280 175.532 175.900 -0.146 0.000 1.004 265 Y CA -1.463 56.545 58.100 -0.152 0.000 1.075 265 Y CB 1.211 39.420 38.460 -0.419 0.000 1.214 265 Y HN 0.638 nan 8.280 nan 0.000 0.455 266 Y N 2.845 123.084 120.300 -0.101 0.000 2.328 266 Y HA 0.517 5.066 4.550 -0.001 0.000 0.337 266 Y C -1.651 174.171 175.900 -0.131 0.000 1.008 266 Y CA -1.388 56.667 58.100 -0.074 0.000 1.129 266 Y CB 0.418 38.836 38.460 -0.070 0.000 1.185 266 Y HN 0.544 nan 8.280 nan 0.000 0.476 267 Y N 6.504 126.456 120.300 -0.579 0.000 2.352 267 Y HA 0.471 5.020 4.550 -0.001 0.000 0.326 267 Y C -0.717 174.798 175.900 -0.641 0.000 1.166 267 Y CA -0.374 57.441 58.100 -0.474 0.000 1.182 267 Y CB 1.140 39.441 38.460 -0.265 0.000 1.216 267 Y HN 0.644 nan 8.280 nan 0.000 0.474 268 Y N -1.418 118.693 120.300 -0.316 0.000 2.656 268 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 268 Y C -1.905 173.945 175.900 -0.083 0.000 1.179 268 Y CA -1.458 56.511 58.100 -0.219 0.000 1.050 268 Y CB 1.456 39.815 38.460 -0.169 0.000 1.308 268 Y HN 0.379 nan 8.280 nan 0.000 0.456 269 D N 2.227 122.640 120.400 0.022 0.000 2.457 269 D HA 0.533 5.172 4.640 -0.001 0.000 0.240 269 D C -0.964 175.356 176.300 0.032 0.000 1.041 269 D CA -0.198 53.770 54.000 -0.053 0.000 0.861 269 D CB 2.754 43.530 40.800 -0.039 0.000 1.394 269 D HN 0.496 nan 8.370 nan 0.000 0.473 270 I N 1.989 122.546 120.570 -0.022 0.000 2.447 270 I HA 0.244 4.414 4.170 -0.001 0.000 0.287 270 I C -2.229 173.877 176.117 -0.019 0.000 1.023 270 I CA -2.124 59.183 61.300 0.011 0.000 1.083 270 I CB 1.182 39.193 38.000 0.018 0.000 1.245 270 I HN -0.034 nan 8.210 nan 0.000 0.434 271 P HA 0.048 nan 4.420 nan 0.000 0.260 271 P C -0.103 177.180 177.300 -0.027 0.000 1.172 271 P CA 0.080 63.166 63.100 -0.023 0.000 0.760 271 P CB 0.395 32.081 31.700 -0.023 0.000 0.773 272 K N 3.072 123.457 120.400 -0.025 0.000 2.527 272 K HA 0.071 4.390 4.320 -0.001 0.000 0.278 272 K C 0.692 177.283 176.600 -0.016 0.000 0.981 272 K CA 0.515 56.790 56.287 -0.020 0.000 1.009 272 K CB 0.055 32.548 32.500 -0.012 0.000 0.895 272 K HN 0.632 nan 8.250 nan 0.000 0.493 273 N N 1.635 120.327 118.700 -0.013 0.000 2.934 273 N HA 0.284 5.024 4.740 -0.001 0.000 0.253 273 N C -2.843 172.682 175.510 0.025 0.000 1.466 273 N CA -1.777 51.271 53.050 -0.004 0.000 0.858 273 N CB 1.111 39.580 38.487 -0.030 0.000 1.459 273 N HN -0.019 nan 8.380 nan 0.000 0.532 274 P HA 0.089 nan 4.420 nan 0.000 0.220 274 P C 0.798 178.205 177.300 0.179 0.000 1.148 274 P CA 1.097 64.274 63.100 0.129 0.000 0.803 274 P CB 0.216 32.002 31.700 0.143 0.000 0.782 275 I N -1.694 118.880 120.570 0.007 0.000 2.585 275 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 275 I C 1.934 177.999 176.117 -0.087 0.000 1.129 275 I CA 0.615 61.819 61.300 -0.160 0.000 1.455 275 I CB -0.614 37.099 38.000 -0.479 0.000 1.111 275 I HN -0.098 nan 8.210 nan 0.000 0.433 276 N N 1.651 120.295 118.700 -0.092 0.000 2.036 276 N HA -0.250 4.490 4.740 -0.001 0.000 0.199 276 N C 1.710 177.234 175.510 0.023 0.000 1.036 276 N CA 1.871 54.883 53.050 -0.063 0.000 0.870 276 N CB -0.392 38.066 38.487 -0.048 0.000 1.055 276 N HN 0.411 nan 8.380 nan 0.000 0.436 277 E N -0.779 119.469 120.200 0.080 0.000 2.038 277 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 277 E C 1.889 178.588 176.600 0.166 0.000 1.000 277 E CA 1.124 57.586 56.400 0.104 0.000 0.803 277 E CB -0.296 29.478 29.700 0.123 0.000 0.750 277 E HN 0.472 nan 8.360 nan 0.000 0.448 278 W N 1.345 122.710 121.300 0.108 0.000 2.355 278 W HA -0.210 4.449 4.660 -0.001 0.000 0.309 278 W C 2.098 178.720 176.519 0.173 0.000 1.206 278 W CA 1.245 58.700 57.345 0.183 0.000 1.284 278 W CB -0.375 29.308 29.460 0.372 0.000 1.145 278 W HN 0.091 nan 8.180 nan 0.000 0.502 279 L N 0.287 121.718 121.223 0.347 0.000 1.989 279 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 279 L C 2.282 179.171 176.870 0.032 0.000 1.071 279 L CA 2.213 57.164 54.840 0.184 0.000 0.749 279 L CB -1.499 40.575 42.059 0.026 0.000 0.890 279 L HN -0.030 nan 8.230 nan 0.000 0.431 280 V N -0.490 119.428 119.914 0.007 0.000 2.295 280 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 280 V C 2.474 178.564 176.094 -0.006 0.000 1.049 280 V CA 2.206 64.504 62.300 -0.003 0.000 1.024 280 V CB -0.945 30.863 31.823 -0.024 0.000 0.648 280 V HN 0.605 nan 8.190 nan 0.000 0.447 281 T N -0.755 113.769 114.554 -0.051 0.000 2.674 281 T HA -0.168 4.182 4.350 -0.001 0.000 0.265 281 T C 1.890 176.497 174.700 -0.155 0.000 1.039 281 T CA 1.359 63.408 62.100 -0.085 0.000 1.150 281 T CB -0.239 68.579 68.868 -0.083 0.000 0.864 281 T HN 0.382 nan 8.240 nan 0.000 0.427 282 E N 0.510 120.515 120.200 -0.325 0.000 2.072 282 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 282 E C 2.123 178.589 176.600 -0.223 0.000 0.985 282 E CA 0.880 57.016 56.400 -0.440 0.000 0.801 282 E CB -0.531 28.553 29.700 -1.027 0.000 0.750 282 E HN 0.561 nan 8.360 nan 0.000 0.452 283 H N 0.807 119.793 119.070 -0.140 0.000 2.293 283 H HA -0.142 4.413 4.556 -0.001 0.000 0.300 283 H C 2.158 177.553 175.328 0.113 0.000 1.082 283 H CA 2.155 58.274 56.048 0.117 0.000 1.308 283 H CB 0.322 30.186 29.762 0.170 0.000 1.375 283 H HN 0.081 nan 8.280 nan 0.000 0.495 284 Q N 1.223 121.141 119.800 0.196 0.000 2.014 284 Q HA -0.176 4.163 4.340 -0.001 0.000 0.207 284 Q C 2.515 178.508 176.000 -0.012 0.000 0.993 284 Q CA 2.399 58.272 55.803 0.117 0.000 0.850 284 Q CB -0.245 28.529 28.738 0.061 0.000 0.916 284 Q HN 0.316 nan 8.270 nan 0.000 0.417 285 K N -0.550 119.802 120.400 -0.080 0.000 2.089 285 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 285 K C 2.086 178.558 176.600 -0.212 0.000 1.048 285 K CA 1.911 58.120 56.287 -0.131 0.000 0.926 285 K CB -0.049 32.361 32.500 -0.150 0.000 0.714 285 K HN 0.162 nan 8.250 nan 0.000 0.448 286 R N -1.520 118.755 120.500 -0.375 0.000 2.100 286 R HA 0.017 4.356 4.340 -0.001 0.000 0.220 286 R C 1.204 177.050 176.300 -0.757 0.000 1.091 286 R CA 1.156 56.845 56.100 -0.684 0.000 0.986 286 R CB 0.106 29.736 30.300 -1.117 0.000 0.888 286 R HN 0.173 nan 8.270 nan 0.000 0.444 287 F N -0.018 119.824 119.950 -0.181 0.000 2.661 287 F HA 0.247 4.774 4.527 -0.001 0.000 0.306 287 F C 0.310 176.077 175.800 -0.054 0.000 1.094 287 F CA -0.841 57.073 58.000 -0.144 0.000 1.254 287 F CB -0.166 38.672 39.000 -0.270 0.000 1.040 287 F HN -0.057 nan 8.300 nan 0.000 0.562 288 N N 1.463 120.198 118.700 0.057 0.000 2.701 288 N HA -0.206 4.534 4.740 -0.001 0.000 0.250 288 N C -0.714 174.863 175.510 0.112 0.000 1.046 288 N CA 0.799 53.886 53.050 0.062 0.000 0.733 288 N CB -0.740 37.772 38.487 0.040 0.000 0.973 288 N HN 0.473 nan 8.380 nan 0.000 0.541 289 A N -1.116 121.813 122.820 0.182 0.000 2.604 289 A HA 0.699 5.018 4.320 -0.001 0.000 0.295 289 A C -2.959 174.801 177.584 0.295 0.000 1.067 289 A CA -0.972 51.187 52.037 0.203 0.000 0.683 289 A CB 1.650 20.776 19.000 0.210 0.000 1.281 289 A HN 0.129 nan 8.150 nan 0.000 0.407 290 P HA 0.400 nan 4.420 nan 0.000 0.274 290 P C -2.733 174.502 177.300 -0.109 0.000 1.231 290 P CA -1.129 62.006 63.100 0.058 0.000 0.790 290 P CB -0.189 31.502 31.700 -0.016 0.000 0.951 291 P HA 0.105 nan 4.420 nan 0.000 0.271 291 P C -0.221 176.925 177.300 -0.257 0.000 1.218 291 P CA 0.305 63.007 63.100 -0.664 0.000 0.780 291 P CB 0.353 31.789 31.700 -0.440 0.000 0.901 292 D N 1.561 121.871 120.400 -0.148 0.000 2.442 292 D HA 0.074 4.714 4.640 -0.001 0.000 0.254 292 D C 0.798 177.137 176.300 0.065 0.000 1.069 292 D CA -0.702 53.307 54.000 0.015 0.000 1.017 292 D CB 0.468 41.344 40.800 0.128 0.000 1.172 292 D HN 0.250 nan 8.370 nan 0.000 0.561 293 F N 0.322 120.269 119.950 -0.005 0.000 2.154 293 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 293 F C 1.558 177.267 175.800 -0.151 0.000 1.087 293 F CA 1.445 59.415 58.000 -0.050 0.000 1.274 293 F CB -0.307 38.594 39.000 -0.166 0.000 1.009 293 F HN 0.282 nan 8.300 nan 0.000 0.485 294 F N -0.163 119.700 119.950 -0.145 0.000 2.234 294 F HA -0.117 4.410 4.527 -0.001 0.000 0.296 294 F C 2.488 178.204 175.800 -0.140 0.000 1.089 294 F CA 1.367 59.215 58.000 -0.254 0.000 1.343 294 F CB -0.948 38.018 39.000 -0.057 0.000 1.040 294 F HN -0.178 nan 8.300 nan 0.000 0.498 295 T N 0.027 114.656 114.554 0.126 0.000 2.699 295 T HA -0.285 4.064 4.350 -0.001 0.000 0.268 295 T C 2.145 176.898 174.700 0.088 0.000 1.036 295 T CA 1.518 63.678 62.100 0.101 0.000 1.147 295 T CB -0.533 68.345 68.868 0.017 0.000 0.862 295 T HN 0.323 nan 8.240 nan 0.000 0.446 296 A N 0.801 123.607 122.820 -0.022 0.000 2.066 296 A HA 0.250 4.570 4.320 -0.001 0.000 0.218 296 A C 2.511 180.074 177.584 -0.035 0.000 1.157 296 A CA 1.566 53.577 52.037 -0.044 0.000 0.670 296 A CB -0.990 17.950 19.000 -0.100 0.000 0.804 296 A HN 0.517 nan 8.150 nan 0.000 0.453 297 G N -0.218 108.501 108.800 -0.135 0.000 2.404 297 G HA2 0.078 4.038 3.960 -0.001 0.000 0.214 297 G HA3 0.078 4.038 3.960 -0.001 0.000 0.214 297 G C 1.547 176.485 174.900 0.063 0.000 1.189 297 G CA 1.070 46.112 45.100 -0.096 0.000 0.789 297 G HN 0.621 nan 8.290 nan 0.000 0.533 298 G N 0.363 109.221 108.800 0.098 0.000 2.442 298 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 298 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 298 G C 1.640 176.630 174.900 0.150 0.000 1.141 298 G CA 0.956 46.122 45.100 0.110 0.000 0.763 298 G HN 0.316 nan 8.290 nan 0.000 0.554 299 F N 2.174 122.149 119.950 0.041 0.000 2.186 299 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 299 F C 2.819 178.643 175.800 0.040 0.000 1.090 299 F CA 1.448 59.480 58.000 0.053 0.000 1.307 299 F CB -0.187 38.852 39.000 0.065 0.000 1.019 299 F HN 0.150 nan 8.300 nan 0.000 0.489 300 S N 0.250 116.160 115.700 0.350 0.000 2.371 300 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 300 S C 2.368 177.102 174.600 0.222 0.000 1.029 300 S CA 0.890 59.269 58.200 0.297 0.000 0.978 300 S CB -0.807 62.516 63.200 0.205 0.000 0.833 300 S HN 0.472 nan 8.310 nan 0.000 0.466 301 A N 2.123 125.028 122.820 0.141 0.000 1.902 301 A HA 0.270 4.589 4.320 -0.001 0.000 0.217 301 A C 1.518 179.105 177.584 0.005 0.000 1.181 301 A CA 1.167 53.245 52.037 0.068 0.000 0.623 301 A CB -1.166 17.870 19.000 0.060 0.000 0.818 301 A HN 0.562 nan 8.150 nan 0.000 0.443 305 V N 0.783 120.584 119.914 -0.188 0.000 2.237 305 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 305 V C 2.483 178.507 176.094 -0.116 0.000 1.046 305 V CA 2.474 64.685 62.300 -0.149 0.000 1.007 305 V CB -0.925 30.837 31.823 -0.102 0.000 0.638 305 V HN 0.380 nan 8.190 nan 0.000 0.445 306 V N -0.013 119.849 119.914 -0.086 0.000 2.332 306 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 306 V C 2.603 178.669 176.094 -0.046 0.000 1.055 306 V CA 2.668 64.933 62.300 -0.058 0.000 1.038 306 V CB -1.017 30.780 31.823 -0.044 0.000 0.651 306 V HN 0.648 nan 8.190 nan 0.000 0.450 307 T N 0.226 114.754 114.554 -0.043 0.000 2.746 307 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 307 T C 2.026 176.698 174.700 -0.047 0.000 1.039 307 T CA 1.635 63.726 62.100 -0.015 0.000 1.142 307 T CB -0.396 68.494 68.868 0.036 0.000 0.866 307 T HN 0.586 nan 8.240 nan 0.000 0.444 308 A N 0.975 123.731 122.820 -0.107 0.000 1.855 308 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 308 A C 2.600 180.128 177.584 -0.095 0.000 1.191 308 A CA 1.304 53.262 52.037 -0.132 0.000 0.613 308 A CB -1.100 17.762 19.000 -0.230 0.000 0.829 308 A HN 0.318 nan 8.150 nan 0.000 0.442 309 V N 0.389 120.251 119.914 -0.087 0.000 2.332 309 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 309 V C 2.764 178.833 176.094 -0.042 0.000 1.055 309 V CA 2.372 64.635 62.300 -0.061 0.000 1.038 309 V CB -0.778 31.013 31.823 -0.054 0.000 0.651 309 V HN 0.746 nan 8.190 nan 0.000 0.450 310 Q N -0.028 119.750 119.800 -0.036 0.000 2.124 310 Q HA -0.294 4.046 4.340 -0.001 0.000 0.202 310 Q C 2.271 178.261 176.000 -0.017 0.000 0.977 310 Q CA 2.124 57.915 55.803 -0.021 0.000 0.850 310 Q CB 0.010 28.741 28.738 -0.012 0.000 0.901 310 Q HN 0.600 nan 8.270 nan 0.000 0.429 311 K N 0.484 120.872 120.400 -0.021 0.000 1.984 311 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 311 K C 1.817 178.406 176.600 -0.018 0.000 1.046 311 K CA 1.753 58.032 56.287 -0.014 0.000 0.934 311 K CB -0.638 31.852 32.500 -0.015 0.000 0.717 311 K HN 0.195 nan 8.250 nan 0.000 0.438 312 A N 0.361 123.162 122.820 -0.031 0.000 2.019 312 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 312 A C 0.520 178.092 177.584 -0.020 0.000 1.164 312 A CA 1.869 53.889 52.037 -0.028 0.000 0.644 312 A CB -0.301 18.675 19.000 -0.040 0.000 0.805 312 A HN 0.444 nan 8.150 nan 0.000 0.449 313 K N -1.284 119.104 120.400 -0.020 0.000 3.472 313 K HA -0.156 4.164 4.320 -0.001 0.000 0.315 313 K C 0.278 176.869 176.600 -0.016 0.000 1.320 313 K CA 1.254 57.532 56.287 -0.016 0.000 0.962 313 K CB -2.684 29.810 32.500 -0.010 0.000 1.251 313 K HN 0.945 nan 8.250 nan 0.000 0.443 314 S N -2.175 113.513 115.700 -0.020 0.000 2.806 314 S HA 0.695 5.164 4.470 -0.001 0.000 0.306 314 S C 0.522 175.108 174.600 -0.023 0.000 1.167 314 S CA -0.105 58.085 58.200 -0.018 0.000 0.847 314 S CB 2.148 65.340 63.200 -0.014 0.000 1.216 314 S HN 0.212 nan 8.310 nan 0.000 0.532 315 T N -2.571 111.971 114.554 -0.019 0.000 3.288 315 T HA 0.291 4.641 4.350 -0.001 0.000 0.293 315 T C -0.516 174.175 174.700 -0.014 0.000 1.008 315 T CA -0.215 61.872 62.100 -0.021 0.000 0.929 315 T CB -0.538 68.320 68.868 -0.016 0.000 1.152 315 T HN 0.611 nan 8.240 nan 0.000 0.517 316 D N 1.446 121.839 120.400 -0.012 0.000 2.343 316 D HA 0.223 4.862 4.640 -0.001 0.000 0.255 316 D C 1.384 177.686 176.300 0.002 0.000 1.187 316 D CA 0.187 54.184 54.000 -0.004 0.000 0.875 316 D CB 1.270 42.069 40.800 -0.001 0.000 1.136 316 D HN 0.000 nan 8.370 nan 0.000 0.469 317 T N 3.259 117.822 114.554 0.016 0.000 2.624 317 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 317 T C 1.363 176.093 174.700 0.050 0.000 1.050 317 T CA 1.461 63.590 62.100 0.048 0.000 1.163 317 T CB -0.106 68.821 68.868 0.098 0.000 0.861 317 T HN 0.543 nan 8.240 nan 0.000 0.443 318 E N 0.678 120.904 120.200 0.044 0.000 2.208 318 E HA -0.033 4.317 4.350 -0.001 0.000 0.193 318 E C 2.225 178.831 176.600 0.010 0.000 0.988 318 E CA 0.779 57.196 56.400 0.028 0.000 0.828 318 E CB -0.093 29.622 29.700 0.026 0.000 0.763 318 E HN 0.537 nan 8.360 nan 0.000 0.478 319 K N 0.400 120.801 120.400 0.001 0.000 2.228 319 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 319 K C 2.281 178.864 176.600 -0.028 0.000 1.051 319 K CA 0.390 56.671 56.287 -0.010 0.000 0.960 319 K CB 0.085 32.579 32.500 -0.011 0.000 0.743 319 K HN 0.061 nan 8.250 nan 0.000 0.458 320 L N 0.752 121.953 121.223 -0.038 0.000 2.072 320 L HA -0.127 4.212 4.340 -0.001 0.000 0.205 320 L C 2.280 179.076 176.870 -0.123 0.000 1.079 320 L CA 1.105 55.891 54.840 -0.089 0.000 0.752 320 L CB -0.331 41.672 42.059 -0.094 0.000 0.906 320 L HN 0.146 nan 8.230 nan 0.000 0.436 321 I N -0.068 120.480 120.570 -0.037 0.000 2.286 321 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 321 I C 2.792 178.920 176.117 0.019 0.000 1.115 321 I CA 1.131 62.459 61.300 0.048 0.000 1.392 321 I CB -0.430 37.639 38.000 0.115 0.000 1.065 321 I HN 0.198 nan 8.210 nan 0.000 0.418 322 A N 0.947 123.769 122.820 0.003 0.000 1.877 322 A HA 0.009 4.329 4.320 -0.001 0.000 0.216 322 A C 1.807 179.388 177.584 -0.005 0.000 1.186 322 A CA 1.254 53.296 52.037 0.009 0.000 0.620 322 A CB -0.851 18.152 19.000 0.006 0.000 0.822 322 A HN 0.376 nan 8.150 nan 0.000 0.443 329 F N -1.049 118.865 119.950 -0.060 0.000 2.631 329 F HA 0.602 5.129 4.527 -0.001 0.000 0.308 329 F C -1.138 174.629 175.800 -0.056 0.000 1.097 329 F CA -1.143 56.833 58.000 -0.041 0.000 0.952 329 F CB 1.186 40.171 39.000 -0.025 0.000 1.307 329 F HN 0.057 nan 8.300 nan 0.000 0.450 330 D N 1.798 122.221 120.400 0.037 0.000 2.210 330 D HA 0.453 5.093 4.640 -0.001 0.000 0.249 330 D C 0.041 176.332 176.300 -0.014 0.000 1.078 330 D CA 0.177 54.138 54.000 -0.064 0.000 0.875 330 D CB 2.005 42.793 40.800 -0.019 0.000 1.175 330 D HN 0.846 nan 8.370 nan 0.000 0.440 331 T N -1.904 112.580 114.554 -0.116 0.000 2.888 331 T HA 0.446 4.795 4.350 -0.001 0.000 0.288 331 T C -2.295 172.290 174.700 -0.192 0.000 1.063 331 T CA -1.955 60.100 62.100 -0.076 0.000 1.010 331 T CB 1.947 70.778 68.868 -0.062 0.000 1.214 331 T HN -0.143 nan 8.240 nan 0.000 0.533 332 P HA 0.051 nan 4.420 nan 0.000 0.226 332 P C 0.758 177.955 177.300 -0.172 0.000 1.146 332 P CA 0.865 63.767 63.100 -0.330 0.000 0.773 332 P CB 0.116 31.561 31.700 -0.426 0.000 0.772 333 K N -0.919 119.402 120.400 -0.131 0.000 2.358 333 K HA 0.331 4.651 4.320 -0.001 0.000 0.200 333 K C 0.593 177.134 176.600 -0.097 0.000 1.030 333 K CA 0.325 56.566 56.287 -0.078 0.000 1.097 333 K CB 0.261 32.730 32.500 -0.051 0.000 0.862 333 K HN 0.127 nan 8.250 nan 0.000 0.534 334 G N 1.228 109.951 108.800 -0.128 0.000 2.409 334 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.421 334 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.421 334 G C -1.421 173.362 174.900 -0.195 0.000 1.259 334 G CA -0.590 44.430 45.100 -0.134 0.000 1.011 334 G HN 0.180 nan 8.290 nan 0.000 0.497 338 F N 5.611 125.720 119.950 0.265 0.000 2.445 338 F HA 0.541 5.067 4.527 -0.001 0.000 0.359 338 F C 0.849 176.757 175.800 0.181 0.000 1.101 338 F CA 0.073 58.223 58.000 0.250 0.000 1.177 338 F CB 0.785 39.945 39.000 0.268 0.000 1.110 338 F HN 0.527 nan 8.300 nan 0.000 0.522 339 R N 3.745 124.449 120.500 0.341 0.000 2.401 339 R HA 0.054 4.393 4.340 -0.001 0.000 0.299 339 R C 1.493 177.960 176.300 0.279 0.000 1.064 339 R CA -0.131 56.113 56.100 0.239 0.000 1.000 339 R CB 0.598 30.999 30.300 0.169 0.000 0.973 339 R HN 0.800 nan 8.270 nan 0.000 0.438 340 K N 3.486 124.022 120.400 0.226 0.000 2.097 340 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 340 K C 1.478 178.203 176.600 0.207 0.000 1.050 340 K CA 1.436 57.874 56.287 0.251 0.000 0.938 340 K CB 0.036 32.635 32.500 0.165 0.000 0.718 340 K HN 0.678 nan 8.250 nan 0.000 0.442 341 E N 1.179 121.443 120.200 0.106 0.000 2.058 341 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 341 E C 0.633 177.206 176.600 -0.044 0.000 0.997 341 E CA 1.927 58.339 56.400 0.020 0.000 0.801 341 E CB 0.011 29.724 29.700 0.022 0.000 0.746 341 E HN 0.646 nan 8.360 nan 0.000 0.450 342 D N -2.630 117.781 120.400 0.018 0.000 2.503 342 D HA -0.002 4.637 4.640 -0.001 0.000 0.218 342 D C -0.336 175.991 176.300 0.044 0.000 1.183 342 D CA -0.251 53.731 54.000 -0.030 0.000 0.827 342 D CB -0.851 39.957 40.800 0.013 0.000 1.034 342 D HN 0.319 nan 8.370 nan 0.000 0.510 343 H N -0.564 118.483 119.070 -0.038 0.000 2.770 343 H HA -0.194 4.361 4.556 -0.001 0.000 0.309 343 H C -0.506 174.955 175.328 0.221 0.000 1.206 343 H CA 0.316 56.321 56.048 -0.072 0.000 1.147 343 H CB -1.106 28.271 29.762 -0.641 0.000 1.422 343 H HN 0.236 nan 8.280 nan 0.000 0.420 344 Q N 0.733 120.774 119.800 0.403 0.000 2.312 344 Q HA 0.664 5.003 4.340 -0.001 0.000 0.263 344 Q C -0.849 175.371 176.000 0.366 0.000 0.995 344 Q CA -0.150 55.867 55.803 0.358 0.000 0.853 344 Q CB 1.578 30.433 28.738 0.195 0.000 1.300 344 Q HN 0.386 nan 8.270 nan 0.000 0.448 345 A N 5.187 128.169 122.820 0.269 0.000 2.396 345 A HA 0.524 4.844 4.320 -0.001 0.000 0.279 345 A C -0.893 176.678 177.584 -0.022 0.000 1.165 345 A CA -0.231 51.791 52.037 -0.023 0.000 0.824 345 A CB -0.276 18.671 19.000 -0.087 0.000 1.100 345 A HN 0.747 nan 8.150 nan 0.000 0.516 346 L N 1.819 123.002 121.223 -0.068 0.000 2.346 346 L HA 0.401 4.740 4.340 -0.001 0.000 0.274 346 L C 0.273 177.062 176.870 -0.134 0.000 1.007 346 L CA -1.108 53.696 54.840 -0.060 0.000 0.818 346 L CB 1.695 43.744 42.059 -0.016 0.000 1.284 346 L HN 0.783 nan 8.230 nan 0.000 0.424 347 Q N 1.801 121.532 119.800 -0.115 0.000 2.286 347 Q HA 0.086 4.425 4.340 -0.001 0.000 0.290 347 Q C -0.173 175.736 176.000 -0.151 0.000 1.049 347 Q CA 0.669 56.386 55.803 -0.143 0.000 0.923 347 Q CB 1.006 29.685 28.738 -0.098 0.000 1.183 347 Q HN 0.634 nan 8.270 nan 0.000 0.383 351 H N 1.773 120.895 119.070 0.086 0.000 2.457 351 H HA 0.638 5.193 4.556 -0.001 0.000 0.335 351 H C -1.266 173.963 175.328 -0.165 0.000 1.115 351 H CA -0.497 55.592 56.048 0.068 0.000 1.219 351 H CB 1.549 31.328 29.762 0.028 0.000 1.471 351 H HN 0.434 nan 8.280 nan 0.000 0.491 352 F N 0.938 120.976 119.950 0.146 0.000 2.611 352 F HA 0.421 4.947 4.527 -0.002 0.000 0.324 352 F C 0.267 176.110 175.800 0.071 0.000 1.061 352 F CA -0.956 57.094 58.000 0.084 0.000 0.954 352 F CB 2.316 41.346 39.000 0.050 0.000 1.301 352 F HN 0.434 nan 8.300 nan 0.000 0.482 353 K N -0.463 120.075 120.400 0.230 0.000 2.430 353 K HA 0.894 5.213 4.320 -0.001 0.000 0.268 353 K C -2.172 174.497 176.600 0.115 0.000 1.043 353 K CA -1.047 55.324 56.287 0.140 0.000 0.899 353 K CB 2.540 35.090 32.500 0.084 0.000 1.472 353 K HN 0.485 nan 8.250 nan 0.000 0.451 354 V N 0.672 120.632 119.914 0.076 0.000 2.777 354 V HA 0.338 4.457 4.120 -0.001 0.000 0.306 354 V C -1.459 174.660 176.094 0.042 0.000 1.112 354 V CA -0.789 61.546 62.300 0.057 0.000 0.917 354 V CB 1.949 33.801 31.823 0.049 0.000 1.018 354 V HN 0.807 nan 8.190 nan 0.000 0.426 355 K N 4.328 124.749 120.400 0.034 0.000 2.312 355 K HA 0.409 4.728 4.320 -0.001 0.000 0.287 355 K C 0.570 177.188 176.600 0.030 0.000 1.062 355 K CA 0.194 56.498 56.287 0.028 0.000 0.934 355 K CB 1.505 34.019 32.500 0.022 0.000 1.027 355 K HN 0.781 nan 8.250 nan 0.000 0.478 356 V N 0.598 120.532 119.914 0.034 0.000 3.621 356 V HA 0.089 4.208 4.120 -0.001 0.000 0.285 356 V C 0.693 176.816 176.094 0.048 0.000 1.346 356 V CA 0.373 62.698 62.300 0.041 0.000 1.104 356 V CB 0.121 31.967 31.823 0.039 0.000 0.913 356 V HN 0.664 nan 8.190 nan 0.000 0.432 357 D N 2.124 122.549 120.400 0.042 0.000 2.078 357 D HA -0.024 4.615 4.640 -0.001 0.000 0.193 357 D C -0.238 176.100 176.300 0.063 0.000 0.990 357 D CA 2.056 56.083 54.000 0.046 0.000 0.827 357 D CB -1.672 39.149 40.800 0.034 0.000 0.975 357 D HN 0.388 nan 8.370 nan 0.000 0.451 358 P HA -0.207 nan 4.420 nan 0.000 0.217 358 P C 1.123 178.498 177.300 0.125 0.000 1.158 358 P CA 2.243 65.382 63.100 0.065 0.000 0.887 358 P CB -0.100 31.613 31.700 0.022 0.000 0.792 359 A N -1.294 121.600 122.820 0.122 0.000 2.014 359 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 359 A C 2.223 179.959 177.584 0.253 0.000 1.163 359 A CA 1.451 53.618 52.037 0.218 0.000 0.652 359 A CB -1.337 17.753 19.000 0.151 0.000 0.808 359 A HN 0.071 nan 8.150 nan 0.000 0.449 360 V N -0.600 119.403 119.914 0.147 0.000 2.446 360 V HA -0.066 4.054 4.120 -0.001 0.000 0.244 360 V C 2.879 179.024 176.094 0.085 0.000 1.039 360 V CA 1.469 63.827 62.300 0.097 0.000 1.045 360 V CB -0.993 30.865 31.823 0.059 0.000 0.681 360 V HN 0.525 nan 8.190 nan 0.000 0.459 361 A N -1.055 121.826 122.820 0.103 0.000 2.121 361 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 361 A C 1.882 179.551 177.584 0.142 0.000 1.154 361 A CA 1.425 53.516 52.037 0.091 0.000 0.679 361 A CB -0.678 18.372 19.000 0.083 0.000 0.795 361 A HN 0.765 nan 8.150 nan 0.000 0.458 362 W N 0.337 121.638 121.300 0.001 0.000 2.481 362 W HA 0.167 4.826 4.660 -0.002 0.000 0.293 362 W C 2.215 178.734 176.519 -0.000 0.000 1.201 362 W CA 1.159 58.504 57.345 0.000 0.000 1.328 362 W CB -0.285 29.176 29.460 0.001 0.000 1.112 362 W HN 0.253 nan 8.180 nan 0.000 0.546 363 A N 0.450 123.192 122.820 -0.130 0.000 2.019 363 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 363 A C 1.973 179.382 177.584 -0.291 0.000 1.164 363 A CA 2.665 54.482 52.037 -0.367 0.000 0.644 363 A CB -1.257 17.670 19.000 -0.121 0.000 0.805 363 A HN 0.459 nan 8.150 nan 0.000 0.449 364 V N -2.760 117.057 119.914 -0.161 0.000 2.426 364 V HA 0.111 4.231 4.120 -0.001 0.000 0.242 364 V C 1.854 177.872 176.094 -0.127 0.000 1.036 364 V CA 0.905 63.136 62.300 -0.116 0.000 1.044 364 V CB -0.978 30.812 31.823 -0.055 0.000 0.688 364 V HN 0.388 nan 8.190 nan 0.000 0.462 365 L N 0.852 122.006 121.223 -0.115 0.000 3.097 365 L HA 0.063 4.402 4.340 -0.001 0.000 0.268 365 L C 1.477 178.247 176.870 -0.165 0.000 1.180 365 L CA 1.240 56.023 54.840 -0.094 0.000 0.996 365 L CB -0.286 41.755 42.059 -0.030 0.000 1.306 365 L HN 0.602 nan 8.230 nan 0.000 0.413 366 E N -0.934 119.130 120.200 -0.227 0.000 2.701 366 E HA -0.089 4.260 4.350 -0.001 0.000 0.201 366 E C 1.375 177.848 176.600 -0.213 0.000 0.961 366 E CA 0.104 56.326 56.400 -0.296 0.000 1.659 366 E CB 0.136 29.465 29.700 -0.619 0.000 1.970 366 E HN 0.388 nan 8.360 nan 0.000 1.021 367 E N -0.032 120.056 120.200 -0.186 0.000 2.511 367 E HA 0.135 4.484 4.350 -0.001 0.000 0.196 367 E C 0.425 176.972 176.600 -0.088 0.000 1.066 367 E CA 0.624 56.948 56.400 -0.126 0.000 0.871 367 E CB 0.173 29.806 29.700 -0.111 0.000 0.863 367 E HN 0.218 nan 8.360 nan 0.000 0.520 368 G N 0.000 108.749 108.800 -0.086 0.000 5.446 368 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 368 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 368 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925