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 1wwl_1_A DATA FIRST_RESID 7 DATA SEQUENCE PcELDEEScS cNFSDPKPDW SSAFNcLGAA DVELYGGGRS LEYLLKRVDT DATA SEQUENCE EADLGQFTDI IKSLSLKRLT VRAARIPSRI LFGALRVLGI SGLQELTLEN DATA SEQUENCE LEVTGTAPPP LLEATGPDLN ILNLRNVSWA TRDAWLAELQ QWLKPGLKVL DATA SEQUENCE SIAQAHSLNF ScEQVRVFPA LSTLDLSDNP ELGERGLISA LcPLKFPTLQ DATA SEQUENCE VLALRNAGME TPSGVcSALA AARVQLQGLD LSHNSLRDAA GAPScDWPSQ DATA SEQUENCE LNSLNLSFTG LKQVPKGLPA KLSVLDLSYN RLDRNPSPDE LPQVGNLSLK DATA SEQUENCE GNPFLDSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.254 177.300 -0.076 0.000 1.155 7 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 7 P CB 0.000 31.725 31.700 0.042 0.000 0.726 8 c N 0.466 119.046 118.600 -0.034 0.000 2.505 8 c HA 0.830 5.407 4.570 0.012 0.000 0.358 8 c C -0.667 173.405 174.090 -0.030 0.000 1.226 8 c CA -0.225 56.068 56.329 -0.059 0.000 1.900 8 c CB 1.515 44.023 42.510 -0.003 0.000 2.306 8 c HN 0.276 nan 8.230 nan 0.000 0.512 9 E N 0.469 120.648 120.200 -0.034 0.000 2.428 9 E HA 0.195 4.553 4.350 0.012 0.000 0.307 9 E C -1.475 175.115 176.600 -0.016 0.000 0.902 9 E CA -0.402 55.986 56.400 -0.019 0.000 0.799 9 E CB 1.256 30.939 29.700 -0.029 0.000 1.351 9 E HN 0.490 nan 8.360 nan 0.000 0.392 10 L N 3.739 124.962 121.223 -0.000 0.000 2.391 10 L HA 0.220 4.567 4.340 0.012 0.000 0.249 10 L C -0.767 176.102 176.870 -0.001 0.000 1.308 10 L CA 0.217 55.059 54.840 0.003 0.000 1.209 10 L CB -0.278 41.792 42.059 0.017 0.000 1.401 10 L HN 0.368 nan 8.230 nan 0.000 0.416 11 D N 5.144 125.538 120.400 -0.010 0.000 2.422 11 D HA 0.155 4.802 4.640 0.012 0.000 0.227 11 D C 0.544 176.839 176.300 -0.009 0.000 1.190 11 D CA 0.181 54.175 54.000 -0.011 0.000 0.905 11 D CB 0.551 41.340 40.800 -0.018 0.000 1.034 11 D HN 0.616 nan 8.370 nan 0.000 0.507 12 E N 1.282 121.481 120.200 -0.003 0.000 3.097 12 E HA -0.288 4.070 4.350 0.012 0.000 0.310 12 E C 0.590 177.191 176.600 0.001 0.000 1.426 12 E CA 0.705 57.105 56.400 -0.001 0.000 1.676 12 E CB -0.637 29.061 29.700 -0.004 0.000 1.891 12 E HN 0.408 nan 8.360 nan 0.000 0.527 13 E N 0.706 120.906 120.200 -0.000 0.000 2.358 13 E HA -0.006 4.351 4.350 0.012 0.000 0.195 13 E C 0.293 176.892 176.600 -0.002 0.000 1.010 13 E CA 0.711 57.112 56.400 0.002 0.000 0.856 13 E CB 0.142 29.844 29.700 0.002 0.000 0.795 13 E HN 0.312 nan 8.360 nan 0.000 0.504 14 S N -0.616 115.078 115.700 -0.009 0.000 2.617 14 S HA 0.381 4.859 4.470 0.012 0.000 0.283 14 S C -0.299 174.290 174.600 -0.019 0.000 1.189 14 S CA -1.040 57.150 58.200 -0.016 0.000 1.036 14 S CB 1.973 65.159 63.200 -0.024 0.000 1.014 14 S HN 0.119 nan 8.310 nan 0.000 0.522 15 c N 2.854 121.438 118.600 -0.027 0.000 2.978 15 c HA 0.544 5.121 4.570 0.012 0.000 0.274 15 c C 0.688 174.740 174.090 -0.064 0.000 1.087 15 c CA -0.550 55.759 56.329 -0.033 0.000 1.453 15 c CB -0.464 42.036 42.510 -0.017 0.000 1.838 15 c HN 0.982 nan 8.230 nan 0.000 0.470 16 S N 3.466 119.120 115.700 -0.077 0.000 4.117 16 S HA 0.084 4.561 4.470 0.012 0.000 0.191 16 S C 0.639 175.137 174.600 -0.170 0.000 1.308 16 S CA -0.092 58.042 58.200 -0.110 0.000 0.906 16 S CB -1.114 62.026 63.200 -0.099 0.000 1.565 16 S HN 0.881 nan 8.310 nan 0.000 0.439 17 c N 4.275 122.742 118.600 -0.222 0.000 2.616 17 c HA 0.110 4.688 4.570 0.012 0.000 0.402 17 c C 0.707 174.376 174.090 -0.702 0.000 1.436 17 c CA -0.406 55.673 56.329 -0.418 0.000 1.521 17 c CB -1.713 40.585 42.510 -0.354 0.000 2.413 17 c HN 0.792 nan 8.230 nan 0.000 0.617 18 N N 3.401 121.722 118.700 -0.631 0.000 2.446 18 N HA 0.418 5.165 4.740 0.012 0.000 0.265 18 N C -0.953 174.271 175.510 -0.476 0.000 0.975 18 N CA -0.651 52.111 53.050 -0.479 0.000 0.928 18 N CB 0.407 38.797 38.487 -0.162 0.000 1.160 18 N HN 0.378 nan 8.380 nan 0.000 0.495 19 F N 1.786 121.652 119.950 -0.141 0.000 2.893 19 F HA 0.261 4.795 4.527 0.012 0.000 0.340 19 F C 1.777 177.469 175.800 -0.180 0.000 1.300 19 F CA -0.770 57.079 58.000 -0.251 0.000 1.227 19 F CB -0.361 38.410 39.000 -0.382 0.000 1.044 19 F HN 0.485 nan 8.300 nan 0.000 0.512 20 S N -1.822 113.875 115.700 -0.005 0.000 2.357 20 S HA -0.070 4.407 4.470 0.012 0.000 0.221 20 S C 0.485 175.077 174.600 -0.013 0.000 1.031 20 S CA 0.306 58.480 58.200 -0.042 0.000 0.982 20 S CB -0.436 62.766 63.200 0.003 0.000 0.853 20 S HN 0.339 nan 8.310 nan 0.000 0.458 21 D N 3.915 124.312 120.400 -0.004 0.000 2.449 21 D HA 0.131 4.779 4.640 0.012 0.000 0.236 21 D C -1.707 174.591 176.300 -0.004 0.000 1.149 21 D CA -0.997 52.999 54.000 -0.008 0.000 0.878 21 D CB 0.001 40.791 40.800 -0.015 0.000 1.198 21 D HN 0.080 nan 8.370 nan 0.000 0.446 22 P HA -0.203 nan 4.420 nan 0.000 0.212 22 P C -0.171 177.141 177.300 0.021 0.000 0.886 22 P CA 1.522 64.624 63.100 0.002 0.000 1.017 22 P CB 0.142 31.823 31.700 -0.032 0.000 0.686 23 K N 0.299 120.696 120.400 -0.004 0.000 2.284 23 K HA 0.350 4.677 4.320 0.012 0.000 0.287 23 K C -2.321 174.257 176.600 -0.036 0.000 1.081 23 K CA -1.537 54.781 56.287 0.051 0.000 0.910 23 K CB 0.042 32.566 32.500 0.040 0.000 1.088 23 K HN 0.156 nan 8.250 nan 0.000 0.478 24 P HA 0.181 nan 4.420 nan 0.000 0.281 24 P C -1.208 175.768 177.300 -0.541 0.000 1.281 24 P CA -0.760 62.046 63.100 -0.489 0.000 0.811 24 P CB 0.639 31.820 31.700 -0.866 0.000 1.154 25 D N -0.030 120.171 120.400 -0.332 0.000 2.441 25 D HA 0.147 4.794 4.640 0.012 0.000 0.221 25 D C 0.108 176.329 176.300 -0.131 0.000 1.156 25 D CA -0.102 53.828 54.000 -0.117 0.000 0.896 25 D CB -0.258 40.539 40.800 -0.005 0.000 1.028 25 D HN 0.365 nan 8.370 nan 0.000 0.509 26 W N 1.068 122.365 121.300 -0.005 0.000 2.467 26 W HA -0.086 4.581 4.660 0.012 0.000 0.275 26 W C 2.479 179.101 176.519 0.172 0.000 1.239 26 W CA 0.079 57.399 57.345 -0.042 0.000 1.266 26 W CB -0.406 28.978 29.460 -0.127 0.000 1.112 26 W HN 0.287 nan 8.180 nan 0.000 0.576 27 S N 0.401 116.352 115.700 0.418 0.000 2.380 27 S HA -0.267 4.211 4.470 0.012 0.000 0.229 27 S C 2.077 176.959 174.600 0.470 0.000 1.043 27 S CA 2.200 60.669 58.200 0.449 0.000 1.038 27 S CB -0.668 62.649 63.200 0.194 0.000 0.872 27 S HN 0.214 nan 8.310 nan 0.000 0.456 28 S N 1.785 117.658 115.700 0.287 0.000 2.389 28 S HA -0.237 4.240 4.470 0.012 0.000 0.231 28 S C 2.210 176.959 174.600 0.248 0.000 1.052 28 S CA 1.367 59.702 58.200 0.225 0.000 1.053 28 S CB -1.102 62.205 63.200 0.178 0.000 0.886 28 S HN 0.814 nan 8.310 nan 0.000 0.456 29 A N 1.240 124.224 122.820 0.273 0.000 1.940 29 A HA -0.174 4.153 4.320 0.012 0.000 0.221 29 A C 1.748 179.344 177.584 0.021 0.000 1.190 29 A CA 1.896 54.015 52.037 0.137 0.000 0.647 29 A CB -1.161 17.854 19.000 0.024 0.000 0.821 29 A HN 0.513 nan 8.150 nan 0.000 0.457 30 F N 0.554 120.571 119.950 0.112 0.000 2.664 30 F HA -0.105 4.430 4.527 0.012 0.000 0.297 30 F C 2.090 177.937 175.800 0.078 0.000 1.164 30 F CA 0.937 58.993 58.000 0.093 0.000 1.472 30 F CB -0.370 38.688 39.000 0.098 0.000 1.108 30 F HN 0.283 nan 8.300 nan 0.000 0.596 31 N N -1.130 117.692 118.700 0.202 0.000 2.387 31 N HA -0.048 4.700 4.740 0.012 0.000 0.176 31 N C 1.474 177.033 175.510 0.082 0.000 1.022 31 N CA 0.762 53.890 53.050 0.130 0.000 0.883 31 N CB -0.541 38.010 38.487 0.107 0.000 1.019 31 N HN 0.204 nan 8.380 nan 0.000 0.435 32 c N 1.819 120.458 118.600 0.065 0.000 2.479 32 c HA 0.097 4.674 4.570 0.012 0.000 0.292 32 c C 1.202 175.306 174.090 0.024 0.000 1.497 32 c CA -0.577 55.772 56.329 0.033 0.000 1.714 32 c CB -2.244 40.283 42.510 0.028 0.000 1.610 32 c HN 0.257 nan 8.230 nan 0.000 0.589 33 L N 0.208 121.455 121.223 0.040 0.000 2.439 33 L HA 0.699 5.046 4.340 0.012 0.000 0.259 33 L C 1.263 178.161 176.870 0.047 0.000 1.129 33 L CA 1.324 56.189 54.840 0.042 0.000 0.803 33 L CB 0.285 42.391 42.059 0.079 0.000 1.161 33 L HN 0.328 nan 8.230 nan 0.000 0.462 34 G N 2.015 110.842 108.800 0.045 0.000 2.205 34 G HA2 -0.245 3.722 3.960 0.012 0.000 0.269 34 G HA3 -0.245 3.722 3.960 0.012 0.000 0.269 34 G C 0.358 175.276 174.900 0.031 0.000 0.977 34 G CA 0.563 45.687 45.100 0.041 0.000 0.652 34 G HN 1.332 nan 8.290 nan 0.000 0.539 35 A N -0.257 122.579 122.820 0.027 0.000 2.249 35 A HA 0.877 5.204 4.320 0.012 0.000 0.314 35 A C 1.340 178.933 177.584 0.016 0.000 1.290 35 A CA 0.753 52.802 52.037 0.019 0.000 0.893 35 A CB 1.090 20.099 19.000 0.015 0.000 1.165 35 A HN 1.611 nan 8.150 nan 0.000 0.530 36 A N 2.218 125.047 122.820 0.015 0.000 2.024 36 A HA 0.007 4.334 4.320 0.012 0.000 0.220 36 A C 0.384 177.975 177.584 0.011 0.000 1.164 36 A CA 1.373 53.419 52.037 0.015 0.000 0.643 36 A CB -0.154 18.855 19.000 0.015 0.000 0.806 36 A HN 0.680 nan 8.150 nan 0.000 0.451 37 D N -1.032 119.371 120.400 0.006 0.000 2.391 37 D HA 0.556 5.204 4.640 0.012 0.000 0.245 37 D C -1.142 175.154 176.300 -0.006 0.000 1.069 37 D CA -0.106 53.895 54.000 0.001 0.000 0.831 37 D CB 1.933 42.731 40.800 -0.003 0.000 1.204 37 D HN -0.073 nan 8.370 nan 0.000 0.503 38 V N 1.617 121.526 119.914 -0.008 0.000 2.709 38 V HA 0.400 4.527 4.120 0.012 0.000 0.308 38 V C -0.338 175.740 176.094 -0.026 0.000 1.062 38 V CA -0.853 61.436 62.300 -0.018 0.000 0.901 38 V CB 2.420 34.238 31.823 -0.008 0.000 1.003 38 V HN 0.450 nan 8.190 nan 0.000 0.425 39 E N 4.328 124.498 120.200 -0.050 0.000 2.216 39 E HA 0.606 4.963 4.350 0.012 0.000 0.260 39 E C -1.697 174.849 176.600 -0.090 0.000 0.880 39 E CA -0.612 55.756 56.400 -0.053 0.000 0.765 39 E CB 1.502 31.169 29.700 -0.056 0.000 1.174 39 E HN 0.661 nan 8.360 nan 0.000 0.417 40 L N 4.928 126.110 121.223 -0.067 0.000 2.287 40 L HA 0.378 4.725 4.340 0.012 0.000 0.287 40 L C -0.909 175.943 176.870 -0.030 0.000 1.022 40 L CA -1.093 53.676 54.840 -0.118 0.000 0.814 40 L CB 0.823 42.860 42.059 -0.036 0.000 1.217 40 L HN 0.585 nan 8.230 nan 0.000 0.420 41 Y N 2.056 122.225 120.300 -0.217 0.000 2.587 41 Y HA 0.410 4.967 4.550 0.012 0.000 0.328 41 Y C 1.047 176.884 175.900 -0.104 0.000 0.980 41 Y CA -1.101 56.914 58.100 -0.142 0.000 1.272 41 Y CB 1.601 39.976 38.460 -0.142 0.000 1.094 41 Y HN 0.650 nan 8.280 nan 0.000 0.503 42 G N 2.579 111.117 108.800 -0.436 0.000 2.679 42 G HA2 0.094 4.062 3.960 0.012 0.000 0.212 42 G HA3 0.094 4.062 3.960 0.012 0.000 0.212 42 G C 1.347 175.910 174.900 -0.562 0.000 1.137 42 G CA 0.233 45.125 45.100 -0.347 0.000 0.787 42 G HN 1.360 nan 8.290 nan 0.000 0.534 43 G N -0.569 107.443 108.800 -1.314 0.000 2.269 43 G HA2 0.121 4.088 3.960 0.012 0.000 0.277 43 G HA3 0.121 4.088 3.960 0.012 0.000 0.277 43 G C 1.335 175.992 174.900 -0.406 0.000 1.008 43 G CA 1.147 45.620 45.100 -1.044 0.000 0.774 43 G HN 1.834 nan 8.290 nan 0.000 0.511 44 G N -1.304 107.289 108.800 -0.345 0.000 2.179 44 G HA2 -0.296 3.671 3.960 0.012 0.000 0.260 44 G HA3 -0.296 3.671 3.960 0.012 0.000 0.260 44 G C 0.504 175.327 174.900 -0.129 0.000 0.977 44 G CA 1.171 46.163 45.100 -0.179 0.000 0.641 44 G HN 1.353 nan 8.290 nan 0.000 0.533 45 R N 1.118 121.540 120.500 -0.131 0.000 2.570 45 R HA 0.445 4.792 4.340 0.012 0.000 0.277 45 R C 0.737 177.015 176.300 -0.037 0.000 1.039 45 R CA 0.621 56.690 56.100 -0.053 0.000 1.065 45 R CB 0.322 30.610 30.300 -0.019 0.000 0.964 45 R HN 0.233 nan 8.270 nan 0.000 0.428 46 S N 3.508 119.209 115.700 0.001 0.000 2.565 46 S HA 0.223 4.700 4.470 0.012 0.000 0.276 46 S C 0.527 175.118 174.600 -0.016 0.000 1.326 46 S CA -0.633 57.558 58.200 -0.015 0.000 1.045 46 S CB 0.504 63.708 63.200 0.008 0.000 0.918 46 S HN 0.637 nan 8.310 nan 0.000 0.505 47 L N 4.136 125.271 121.223 -0.147 0.000 3.202 47 L HA 0.346 4.693 4.340 0.012 0.000 0.278 47 L C 1.097 177.726 176.870 -0.402 0.000 1.268 47 L CA -0.034 54.576 54.840 -0.382 0.000 1.034 47 L CB -0.000 41.878 42.059 -0.301 0.000 1.407 47 L HN 0.670 nan 8.230 nan 0.000 0.581 48 E N 0.262 120.340 120.200 -0.202 0.000 2.511 48 E HA -0.145 4.213 4.350 0.012 0.000 0.196 48 E C 1.268 177.823 176.600 -0.075 0.000 1.066 48 E CA 0.757 57.084 56.400 -0.122 0.000 0.871 48 E CB 0.115 29.788 29.700 -0.044 0.000 0.863 48 E HN 0.681 nan 8.360 nan 0.000 0.520 49 Y N -1.646 118.636 120.300 -0.030 0.000 2.511 49 Y HA 0.166 4.723 4.550 0.012 0.000 0.279 49 Y C 1.413 177.287 175.900 -0.043 0.000 1.157 49 Y CA -0.035 58.049 58.100 -0.027 0.000 1.300 49 Y CB -0.155 38.296 38.460 -0.015 0.000 1.052 49 Y HN -0.118 nan 8.280 nan 0.000 0.529 50 L N 0.424 121.419 121.223 -0.381 0.000 2.418 50 L HA 0.030 4.377 4.340 0.012 0.000 0.218 50 L C 2.140 178.926 176.870 -0.140 0.000 1.125 50 L CA 0.762 55.436 54.840 -0.277 0.000 0.835 50 L CB -0.774 41.035 42.059 -0.415 0.000 0.953 50 L HN 0.333 nan 8.230 nan 0.000 0.454 51 L N -0.515 120.644 121.223 -0.106 0.000 2.012 51 L HA -0.255 4.092 4.340 0.012 0.000 0.210 51 L C 2.420 179.273 176.870 -0.028 0.000 1.073 51 L CA 1.514 56.318 54.840 -0.061 0.000 0.748 51 L CB -0.382 41.652 42.059 -0.041 0.000 0.891 51 L HN 0.258 nan 8.230 nan 0.000 0.431 52 K N -0.684 119.714 120.400 -0.004 0.000 2.217 52 K HA -0.093 4.234 4.320 0.012 0.000 0.202 52 K C 2.183 178.786 176.600 0.004 0.000 1.051 52 K CA 0.844 57.137 56.287 0.010 0.000 0.952 52 K CB 0.032 32.550 32.500 0.030 0.000 0.736 52 K HN 0.312 nan 8.250 nan 0.000 0.453 53 R N 0.343 120.841 120.500 -0.003 0.000 2.075 53 R HA 0.076 4.423 4.340 0.012 0.000 0.220 53 R C 0.698 176.970 176.300 -0.046 0.000 1.118 53 R CA 0.487 56.576 56.100 -0.018 0.000 0.986 53 R CB 0.172 30.465 30.300 -0.012 0.000 0.884 53 R HN -0.073 nan 8.270 nan 0.000 0.439 54 V N 1.970 121.842 119.914 -0.071 0.000 2.834 54 V HA 0.165 4.292 4.120 0.012 0.000 0.313 54 V C -0.625 175.443 176.094 -0.044 0.000 1.060 54 V CA -0.827 61.428 62.300 -0.074 0.000 0.989 54 V CB 1.870 33.620 31.823 -0.121 0.000 1.041 54 V HN 0.090 nan 8.190 nan 0.000 0.459 55 D N 1.459 121.843 120.400 -0.027 0.000 2.303 55 D HA 0.305 4.952 4.640 0.012 0.000 0.236 55 D C 0.831 177.132 176.300 0.002 0.000 1.068 55 D CA -0.268 53.730 54.000 -0.004 0.000 0.830 55 D CB 1.910 42.715 40.800 0.009 0.000 1.109 55 D HN 0.542 nan 8.370 nan 0.000 0.496 56 T N 1.144 115.706 114.554 0.014 0.000 3.035 56 T HA -0.091 4.266 4.350 0.012 0.000 0.268 56 T C 1.086 175.823 174.700 0.063 0.000 1.109 56 T CA 0.899 63.017 62.100 0.030 0.000 1.119 56 T CB 0.166 69.064 68.868 0.050 0.000 0.900 56 T HN 0.415 nan 8.240 nan 0.000 0.503 57 E N 0.983 121.219 120.200 0.060 0.000 2.444 57 E HA 0.371 4.728 4.350 0.012 0.000 0.191 57 E C 0.542 177.176 176.600 0.057 0.000 1.041 57 E CA -0.471 55.971 56.400 0.070 0.000 0.883 57 E CB 0.267 30.005 29.700 0.062 0.000 1.024 57 E HN 0.359 nan 8.360 nan 0.000 0.470 58 A N 2.144 124.993 122.820 0.047 0.000 2.548 58 A HA -0.066 4.261 4.320 0.012 0.000 0.247 58 A C 0.081 177.701 177.584 0.060 0.000 1.067 58 A CA 0.348 52.413 52.037 0.048 0.000 0.757 58 A CB 0.121 19.145 19.000 0.039 0.000 0.996 58 A HN 0.052 nan 8.150 nan 0.000 0.504 59 D N 3.835 124.271 120.400 0.060 0.000 2.479 59 D HA 0.349 4.997 4.640 0.012 0.000 0.247 59 D C -0.337 176.009 176.300 0.077 0.000 1.119 59 D CA -0.501 53.538 54.000 0.065 0.000 0.922 59 D CB 0.323 41.154 40.800 0.050 0.000 1.014 59 D HN 0.476 nan 8.370 nan 0.000 0.510 60 L N 1.560 122.853 121.223 0.116 0.000 2.774 60 L HA 0.303 4.651 4.340 0.012 0.000 0.284 60 L C 1.594 178.533 176.870 0.115 0.000 1.149 60 L CA -0.238 54.715 54.840 0.188 0.000 1.069 60 L CB -0.257 41.993 42.059 0.320 0.000 1.407 60 L HN 0.206 nan 8.230 nan 0.000 0.460 61 G N 1.686 110.510 108.800 0.039 0.000 2.394 61 G HA2 -0.210 3.758 3.960 0.012 0.000 0.214 61 G HA3 -0.210 3.758 3.960 0.012 0.000 0.214 61 G C 1.255 176.112 174.900 -0.072 0.000 1.176 61 G CA 0.578 45.675 45.100 -0.005 0.000 0.786 61 G HN 0.729 nan 8.290 nan 0.000 0.533 62 Q N -0.761 118.922 119.800 -0.195 0.000 2.197 62 Q HA -0.109 4.239 4.340 0.012 0.000 0.207 62 Q C 1.849 177.509 176.000 -0.567 0.000 0.984 62 Q CA 1.576 57.103 55.803 -0.461 0.000 0.869 62 Q CB -0.169 28.129 28.738 -0.733 0.000 0.906 62 Q HN 0.617 nan 8.270 nan 0.000 0.426 63 F N -2.101 117.884 119.950 0.059 0.000 2.694 63 F HA 0.138 4.673 4.527 0.012 0.000 0.292 63 F C 2.185 178.016 175.800 0.052 0.000 1.121 63 F CA 0.306 58.350 58.000 0.072 0.000 1.352 63 F CB -0.184 38.860 39.000 0.073 0.000 1.107 63 F HN -0.084 nan 8.300 nan 0.000 0.597 64 T N 0.584 115.244 114.554 0.176 0.000 2.668 64 T HA -0.315 4.042 4.350 0.012 0.000 0.265 64 T C 1.140 175.899 174.700 0.099 0.000 1.041 64 T CA 2.463 64.633 62.100 0.117 0.000 1.160 64 T CB -0.540 68.372 68.868 0.073 0.000 0.857 64 T HN 0.248 nan 8.240 nan 0.000 0.455 65 D N 0.230 120.680 120.400 0.083 0.000 2.178 65 D HA 0.065 4.712 4.640 0.012 0.000 0.202 65 D C 2.014 178.370 176.300 0.093 0.000 0.974 65 D CA 0.517 54.560 54.000 0.072 0.000 0.841 65 D CB -0.292 40.539 40.800 0.052 0.000 0.953 65 D HN 0.391 nan 8.370 nan 0.000 0.478 66 I N 0.671 121.323 120.570 0.136 0.000 2.090 66 I HA -0.231 3.947 4.170 0.012 0.000 0.236 66 I C 2.041 178.224 176.117 0.109 0.000 1.064 66 I CA 0.663 62.055 61.300 0.154 0.000 1.324 66 I CB -0.215 37.940 38.000 0.258 0.000 1.044 66 I HN 0.010 nan 8.210 nan 0.000 0.399 67 I N 1.047 121.683 120.570 0.110 0.000 2.185 67 I HA -0.327 3.850 4.170 0.012 0.000 0.246 67 I C 2.363 178.516 176.117 0.060 0.000 1.088 67 I CA 1.869 63.210 61.300 0.068 0.000 1.347 67 I CB -1.254 36.787 38.000 0.069 0.000 1.041 67 I HN 0.313 nan 8.210 nan 0.000 0.415 68 K N 0.116 120.555 120.400 0.066 0.000 2.365 68 K HA -0.018 4.309 4.320 0.012 0.000 0.199 68 K C 1.866 178.496 176.600 0.050 0.000 1.045 68 K CA 0.933 57.252 56.287 0.054 0.000 0.962 68 K CB 0.052 32.583 32.500 0.052 0.000 0.759 68 K HN 0.198 nan 8.250 nan 0.000 0.469 69 S N 0.540 116.274 115.700 0.056 0.000 2.524 69 S HA 0.177 4.655 4.470 0.012 0.000 0.215 69 S C 0.496 175.126 174.600 0.050 0.000 0.986 69 S CA -0.328 57.904 58.200 0.052 0.000 0.911 69 S CB 0.195 63.429 63.200 0.057 0.000 0.805 69 S HN 0.123 nan 8.310 nan 0.000 0.501 70 L N 1.490 122.743 121.223 0.049 0.000 2.516 70 L HA 0.035 4.382 4.340 0.012 0.000 0.288 70 L C 1.195 178.086 176.870 0.036 0.000 1.246 70 L CA 0.056 54.920 54.840 0.040 0.000 0.844 70 L CB 0.208 42.284 42.059 0.029 0.000 1.106 70 L HN 0.118 nan 8.230 nan 0.000 0.509 71 S N 1.122 116.841 115.700 0.032 0.000 2.556 71 S HA 0.104 4.581 4.470 0.012 0.000 0.216 71 S C 0.266 174.882 174.600 0.026 0.000 0.970 71 S CA -0.504 57.714 58.200 0.029 0.000 0.912 71 S CB -0.073 63.144 63.200 0.029 0.000 0.790 71 S HN 0.386 nan 8.310 nan 0.000 0.504 72 L N 2.756 123.994 121.223 0.024 0.000 2.628 72 L HA -0.056 4.291 4.340 0.012 0.000 0.292 72 L C 0.754 177.639 176.870 0.025 0.000 1.250 72 L CA 1.241 56.094 54.840 0.022 0.000 0.892 72 L CB 0.369 42.440 42.059 0.020 0.000 1.138 72 L HN -0.017 nan 8.230 nan 0.000 0.502 73 K N 4.083 124.497 120.400 0.024 0.000 2.658 73 K HA 0.249 4.576 4.320 0.012 0.000 0.202 73 K C -0.251 176.365 176.600 0.028 0.000 1.563 73 K CA -0.158 56.145 56.287 0.027 0.000 1.129 73 K CB 0.924 33.438 32.500 0.024 0.000 1.507 73 K HN 0.543 nan 8.250 nan 0.000 0.581 74 R N 1.450 121.963 120.500 0.023 0.000 2.473 74 R HA 0.380 4.727 4.340 0.012 0.000 0.303 74 R C -1.426 174.885 176.300 0.018 0.000 1.002 74 R CA -0.584 55.529 56.100 0.022 0.000 0.884 74 R CB 1.794 32.104 30.300 0.017 0.000 1.173 74 R HN -0.092 nan 8.270 nan 0.000 0.464 75 L N 1.603 122.840 121.223 0.024 0.000 2.329 75 L HA 0.556 4.904 4.340 0.012 0.000 0.279 75 L C -0.781 176.100 176.870 0.018 0.000 1.014 75 L CA 0.118 54.970 54.840 0.019 0.000 0.814 75 L CB 2.344 44.418 42.059 0.025 0.000 1.257 75 L HN 0.504 nan 8.230 nan 0.000 0.424 76 T N 3.772 118.331 114.554 0.008 0.000 2.876 76 T HA 0.702 5.059 4.350 0.012 0.000 0.289 76 T C -1.258 173.442 174.700 0.001 0.000 1.014 76 T CA -0.440 61.663 62.100 0.006 0.000 0.986 76 T CB 1.760 70.628 68.868 -0.001 0.000 1.021 76 T HN 0.321 nan 8.240 nan 0.000 0.458 77 V N 4.402 124.315 119.914 -0.002 0.000 2.462 77 V HA 0.525 4.652 4.120 0.012 0.000 0.288 77 V C -0.349 175.731 176.094 -0.023 0.000 1.020 77 V CA -0.998 61.294 62.300 -0.014 0.000 0.857 77 V CB 1.350 33.158 31.823 -0.026 0.000 1.013 77 V HN 0.874 nan 8.190 nan 0.000 0.431 78 R N 3.447 123.947 120.500 -0.001 0.000 2.807 78 R HA 0.899 5.247 4.340 0.012 0.000 0.276 78 R C 0.051 176.317 176.300 -0.056 0.000 0.979 78 R CA -0.502 55.605 56.100 0.012 0.000 0.928 78 R CB 1.855 32.219 30.300 0.106 0.000 1.191 78 R HN 1.212 nan 8.270 nan 0.000 0.471 79 A N 0.423 123.196 122.820 -0.080 0.000 1.786 79 A HA 0.182 4.509 4.320 0.012 0.000 0.237 79 A C -0.098 177.331 177.584 -0.260 0.000 1.309 79 A CA 0.766 52.695 52.037 -0.181 0.000 0.713 79 A CB -1.633 17.218 19.000 -0.248 0.000 1.194 79 A HN 1.571 nan 8.150 nan 0.000 0.252 80 A N 2.050 124.755 122.820 -0.192 0.000 2.590 80 A HA 0.736 5.064 4.320 0.012 0.000 0.296 80 A C -0.174 177.309 177.584 -0.168 0.000 1.050 80 A CA 0.124 52.057 52.037 -0.173 0.000 0.697 80 A CB 0.808 19.717 19.000 -0.152 0.000 1.277 80 A HN 1.649 nan 8.150 nan 0.000 0.411 81 R N 2.700 123.112 120.500 -0.146 0.000 2.755 81 R HA 0.516 4.863 4.340 0.012 0.000 0.268 81 R C -1.155 175.047 176.300 -0.163 0.000 1.295 81 R CA -0.261 55.748 56.100 -0.151 0.000 1.379 81 R CB -0.361 29.872 30.300 -0.112 0.000 1.170 81 R HN 0.643 nan 8.270 nan 0.000 0.584 82 I N 5.695 126.143 120.570 -0.203 0.000 2.365 82 I HA 0.320 4.497 4.170 0.012 0.000 0.291 82 I C -1.855 174.128 176.117 -0.224 0.000 1.004 82 I CA -2.498 58.673 61.300 -0.216 0.000 1.311 82 I CB 1.640 39.496 38.000 -0.239 0.000 1.401 82 I HN 0.331 nan 8.210 nan 0.000 0.491 83 P HA 0.036 nan 4.420 nan 0.000 0.279 83 P C 0.624 177.801 177.300 -0.205 0.000 1.239 83 P CA -0.197 62.807 63.100 -0.160 0.000 0.789 83 P CB 1.518 33.147 31.700 -0.119 0.000 0.933 84 S N 3.815 119.414 115.700 -0.168 0.000 2.393 84 S HA -0.288 4.189 4.470 0.012 0.000 0.234 84 S C 1.886 176.333 174.600 -0.255 0.000 1.064 84 S CA 1.601 59.664 58.200 -0.228 0.000 1.088 84 S CB -0.596 62.651 63.200 0.079 0.000 0.939 84 S HN 0.438 nan 8.310 nan 0.000 0.448 85 R N -0.010 120.443 120.500 -0.078 0.000 2.083 85 R HA -0.066 4.282 4.340 0.012 0.000 0.237 85 R C 2.314 178.531 176.300 -0.138 0.000 1.137 85 R CA 1.858 57.935 56.100 -0.039 0.000 0.951 85 R CB -0.448 29.849 30.300 -0.006 0.000 0.851 85 R HN 0.472 nan 8.270 nan 0.000 0.434 86 I N 0.648 121.107 120.570 -0.185 0.000 2.439 86 I HA -0.198 3.980 4.170 0.012 0.000 0.251 86 I C 2.323 178.286 176.117 -0.258 0.000 1.139 86 I CA 0.726 61.905 61.300 -0.201 0.000 1.438 86 I CB -1.005 36.872 38.000 -0.204 0.000 1.085 86 I HN 0.176 nan 8.210 nan 0.000 0.427 87 L N 1.412 122.406 121.223 -0.382 0.000 1.961 87 L HA -0.151 4.196 4.340 0.012 0.000 0.210 87 L C 2.405 179.001 176.870 -0.457 0.000 1.072 87 L CA 2.089 56.645 54.840 -0.474 0.000 0.749 87 L CB -1.093 40.526 42.059 -0.734 0.000 0.889 87 L HN 0.072 nan 8.230 nan 0.000 0.432 88 F N -0.450 119.250 119.950 -0.418 0.000 2.365 88 F HA -0.035 4.499 4.527 0.012 0.000 0.300 88 F C 2.336 177.753 175.800 -0.639 0.000 1.090 88 F CA 0.468 57.966 58.000 -0.836 0.000 1.408 88 F CB -0.957 37.026 39.000 -1.695 0.000 1.060 88 F HN 0.272 nan 8.300 nan 0.000 0.534 89 G N 0.296 108.951 108.800 -0.242 0.000 2.433 89 G HA2 -0.236 3.732 3.960 0.012 0.000 0.216 89 G HA3 -0.236 3.732 3.960 0.012 0.000 0.216 89 G C 1.900 176.755 174.900 -0.074 0.000 1.186 89 G CA 0.829 45.860 45.100 -0.115 0.000 0.779 89 G HN 0.406 nan 8.290 nan 0.000 0.543 90 A N 0.423 123.181 122.820 -0.104 0.000 1.940 90 A HA 0.065 4.392 4.320 0.012 0.000 0.219 90 A C 2.453 180.028 177.584 -0.016 0.000 1.176 90 A CA 1.320 53.318 52.037 -0.066 0.000 0.631 90 A CB -0.439 18.510 19.000 -0.084 0.000 0.814 90 A HN 0.364 nan 8.150 nan 0.000 0.446 91 L N -1.161 120.053 121.223 -0.015 0.000 1.989 91 L HA -0.225 4.122 4.340 0.012 0.000 0.211 91 L C 2.864 179.808 176.870 0.124 0.000 1.071 91 L CA 1.995 56.876 54.840 0.070 0.000 0.749 91 L CB -0.432 41.695 42.059 0.113 0.000 0.890 91 L HN 0.498 nan 8.230 nan 0.000 0.431 92 R N -0.316 120.273 120.500 0.148 0.000 2.083 92 R HA -0.174 4.173 4.340 0.012 0.000 0.237 92 R C 2.174 178.553 176.300 0.132 0.000 1.137 92 R CA 1.814 58.046 56.100 0.220 0.000 0.951 92 R CB -0.268 30.206 30.300 0.291 0.000 0.851 92 R HN 0.159 nan 8.270 nan 0.000 0.434 93 V N 1.497 121.460 119.914 0.081 0.000 2.255 93 V HA -0.273 3.854 4.120 0.012 0.000 0.247 93 V C 2.362 178.489 176.094 0.056 0.000 1.051 93 V CA 1.894 64.227 62.300 0.055 0.000 1.018 93 V CB -0.416 31.416 31.823 0.014 0.000 0.641 93 V HN 0.375 nan 8.190 nan 0.000 0.445 94 L N 0.438 121.692 121.223 0.052 0.000 2.265 94 L HA -0.093 4.255 4.340 0.012 0.000 0.215 94 L C 2.592 179.503 176.870 0.069 0.000 1.117 94 L CA 1.227 56.099 54.840 0.053 0.000 0.782 94 L CB -1.170 40.921 42.059 0.053 0.000 0.914 94 L HN 0.499 nan 8.230 nan 0.000 0.441 95 G N 1.719 110.572 108.800 0.088 0.000 2.505 95 G HA2 -0.293 3.674 3.960 0.012 0.000 0.220 95 G HA3 -0.293 3.674 3.960 0.012 0.000 0.220 95 G C 1.417 176.360 174.900 0.071 0.000 1.145 95 G CA 1.245 46.400 45.100 0.091 0.000 0.761 95 G HN 0.629 nan 8.290 nan 0.000 0.571 96 I N 0.273 120.882 120.570 0.065 0.000 3.684 96 I HA 0.251 4.428 4.170 0.012 0.000 0.304 96 I C 1.256 177.403 176.117 0.051 0.000 1.278 96 I CA 0.159 61.492 61.300 0.056 0.000 1.272 96 I CB -0.216 37.818 38.000 0.056 0.000 1.029 96 I HN 0.164 nan 8.210 nan 0.000 0.458 97 S N 0.919 116.650 115.700 0.051 0.000 2.713 97 S HA 0.571 5.048 4.470 0.012 0.000 0.277 97 S C 0.960 175.587 174.600 0.045 0.000 1.168 97 S CA -0.080 58.148 58.200 0.046 0.000 0.994 97 S CB 1.370 64.595 63.200 0.041 0.000 1.054 97 S HN 0.256 nan 8.310 nan 0.000 0.555 98 G N -0.134 108.691 108.800 0.041 0.000 3.518 98 G HA2 0.337 4.304 3.960 0.012 0.000 0.273 98 G HA3 0.337 4.304 3.960 0.012 0.000 0.273 98 G C -0.047 174.877 174.900 0.040 0.000 1.199 98 G CA -0.433 44.691 45.100 0.040 0.000 0.899 98 G HN 0.656 nan 8.290 nan 0.000 0.533 99 L N 0.293 121.542 121.223 0.044 0.000 2.559 99 L HA 0.144 4.492 4.340 0.012 0.000 0.274 99 L C 1.235 178.135 176.870 0.050 0.000 1.205 99 L CA 0.631 55.498 54.840 0.045 0.000 0.907 99 L CB 0.646 42.734 42.059 0.049 0.000 1.153 99 L HN 0.284 nan 8.230 nan 0.000 0.490 100 Q N 3.090 122.918 119.800 0.046 0.000 2.390 100 Q HA 0.189 4.537 4.340 0.012 0.000 0.216 100 Q C -0.469 175.564 176.000 0.055 0.000 0.916 100 Q CA 0.599 56.431 55.803 0.049 0.000 0.911 100 Q CB 0.511 29.274 28.738 0.041 0.000 1.035 100 Q HN 0.719 nan 8.270 nan 0.000 0.541 101 E N 0.980 121.211 120.200 0.051 0.000 2.224 101 E HA 0.443 4.800 4.350 0.012 0.000 0.265 101 E C -1.602 175.031 176.600 0.056 0.000 0.878 101 E CA -0.567 55.865 56.400 0.054 0.000 0.759 101 E CB 2.387 32.112 29.700 0.043 0.000 1.164 101 E HN -0.080 nan 8.360 nan 0.000 0.414 102 L N 1.798 123.063 121.223 0.070 0.000 2.346 102 L HA 0.543 4.890 4.340 0.012 0.000 0.274 102 L C -0.978 175.935 176.870 0.071 0.000 1.007 102 L CA -0.020 54.863 54.840 0.071 0.000 0.818 102 L CB 2.198 44.313 42.059 0.094 0.000 1.284 102 L HN 0.484 nan 8.230 nan 0.000 0.424 103 T N 5.953 120.540 114.554 0.054 0.000 3.008 103 T HA 0.490 4.847 4.350 0.012 0.000 0.328 103 T C -0.568 174.152 174.700 0.033 0.000 1.020 103 T CA -0.322 61.807 62.100 0.048 0.000 1.043 103 T CB 0.392 69.279 68.868 0.031 0.000 1.010 103 T HN 0.398 nan 8.240 nan 0.000 0.466 104 L N 3.062 124.310 121.223 0.041 0.000 2.307 104 L HA 0.704 5.051 4.340 0.012 0.000 0.282 104 L C 0.299 177.157 176.870 -0.020 0.000 1.051 104 L CA -0.584 54.255 54.840 -0.002 0.000 0.804 104 L CB 1.306 43.368 42.059 0.004 0.000 1.197 104 L HN 0.606 nan 8.230 nan 0.000 0.431 105 E N 3.565 123.734 120.200 -0.051 0.000 2.321 105 E HA 0.184 4.541 4.350 0.012 0.000 0.281 105 E C -0.855 175.704 176.600 -0.069 0.000 0.910 105 E CA -0.632 55.739 56.400 -0.047 0.000 0.770 105 E CB 1.163 30.855 29.700 -0.014 0.000 1.225 105 E HN 0.640 nan 8.360 nan 0.000 0.417 106 N N 2.755 121.406 118.700 -0.081 0.000 2.740 106 N HA -0.183 4.564 4.740 0.012 0.000 0.248 106 N C -0.944 174.482 175.510 -0.140 0.000 1.062 106 N CA 1.096 54.092 53.050 -0.090 0.000 0.704 106 N CB -1.091 37.371 38.487 -0.041 0.000 0.968 106 N HN 0.451 nan 8.380 nan 0.000 0.547 107 L N 0.126 121.224 121.223 -0.208 0.000 2.331 107 L HA 0.432 4.780 4.340 0.012 0.000 0.275 107 L C 0.896 177.568 176.870 -0.330 0.000 1.022 107 L CA -0.532 54.145 54.840 -0.272 0.000 0.812 107 L CB 1.842 43.696 42.059 -0.342 0.000 1.257 107 L HN 0.050 nan 8.230 nan 0.000 0.435 108 E N 2.092 122.113 120.200 -0.299 0.000 2.546 108 E HA 0.275 4.632 4.350 0.012 0.000 0.227 108 E C -1.376 175.038 176.600 -0.310 0.000 1.009 108 E CA -0.532 55.697 56.400 -0.285 0.000 0.813 108 E CB 1.160 30.745 29.700 -0.191 0.000 1.269 108 E HN 0.374 nan 8.360 nan 0.000 0.432 109 V N 3.983 123.624 119.914 -0.456 0.000 2.446 109 V HA 0.107 4.234 4.120 0.012 0.000 0.276 109 V C 0.669 176.646 176.094 -0.196 0.000 1.030 109 V CA 0.183 62.240 62.300 -0.405 0.000 1.033 109 V CB 0.394 31.817 31.823 -0.666 0.000 0.993 109 V HN 0.668 nan 8.190 nan 0.000 0.477 110 T N 1.867 116.340 114.554 -0.135 0.000 2.940 110 T HA 0.807 5.164 4.350 0.012 0.000 0.288 110 T C 0.272 174.970 174.700 -0.004 0.000 1.033 110 T CA -0.043 62.025 62.100 -0.054 0.000 1.033 110 T CB 1.677 70.506 68.868 -0.064 0.000 1.079 110 T HN 1.748 nan 8.240 nan 0.000 0.496 111 G N 1.550 110.371 108.800 0.035 0.000 2.825 111 G HA2 0.109 4.076 3.960 0.012 0.000 0.684 111 G HA3 0.109 4.076 3.960 0.012 0.000 0.684 111 G C -0.117 174.852 174.900 0.115 0.000 1.528 111 G CA -0.455 44.682 45.100 0.061 0.000 0.963 111 G HN 1.732 nan 8.290 nan 0.000 0.577 112 T N -0.957 113.673 114.554 0.126 0.000 2.909 112 T HA 0.877 5.234 4.350 0.012 0.000 0.286 112 T C 0.468 175.276 174.700 0.180 0.000 1.002 112 T CA 0.506 62.710 62.100 0.172 0.000 1.074 112 T CB 2.023 70.976 68.868 0.142 0.000 0.984 112 T HN 2.266 nan 8.240 nan 0.000 0.495 113 A N 3.211 126.184 122.820 0.254 0.000 2.356 113 A HA 0.846 5.173 4.320 0.012 0.000 0.323 113 A C -2.384 175.345 177.584 0.240 0.000 1.119 113 A CA -1.882 50.317 52.037 0.271 0.000 0.790 113 A CB 0.487 19.743 19.000 0.427 0.000 1.273 113 A HN 0.815 nan 8.150 nan 0.000 0.452 114 P HA 0.423 nan 4.420 nan 0.000 0.277 114 P C -2.733 174.659 177.300 0.154 0.000 1.240 114 P CA -1.134 62.054 63.100 0.147 0.000 0.798 114 P CB -0.229 31.538 31.700 0.112 0.000 0.979 115 P HA 0.130 nan 4.420 nan 0.000 0.267 115 P C -2.052 175.136 177.300 -0.186 0.000 1.200 115 P CA -0.633 62.408 63.100 -0.098 0.000 0.772 115 P CB -0.876 30.754 31.700 -0.118 0.000 0.855 116 P HA 0.114 nan 4.420 nan 0.000 0.274 116 P C 0.437 177.539 177.300 -0.329 0.000 1.237 116 P CA -0.171 62.575 63.100 -0.589 0.000 0.793 116 P CB 1.025 31.917 31.700 -1.346 0.000 0.977 117 L N 0.424 121.523 121.223 -0.208 0.000 1.982 117 L HA -0.055 4.292 4.340 0.012 0.000 0.206 117 L C 1.579 178.356 176.870 -0.155 0.000 1.078 117 L CA 0.917 55.675 54.840 -0.137 0.000 0.749 117 L CB -0.960 41.054 42.059 -0.074 0.000 0.894 117 L HN 0.350 nan 8.230 nan 0.000 0.436 118 L N -0.695 120.442 121.223 -0.143 0.000 2.475 118 L HA 0.281 4.628 4.340 0.012 0.000 0.212 118 L C -0.211 176.550 176.870 -0.181 0.000 1.204 118 L CA -0.243 54.520 54.840 -0.128 0.000 0.843 118 L CB -0.575 41.433 42.059 -0.084 0.000 1.360 118 L HN 0.211 nan 8.230 nan 0.000 0.527 119 E N -0.993 119.121 120.200 -0.144 0.000 2.266 119 E HA 0.585 4.942 4.350 0.012 0.000 0.268 119 E C -0.102 176.427 176.600 -0.119 0.000 0.879 119 E CA -0.312 55.991 56.400 -0.161 0.000 0.762 119 E CB 1.683 31.300 29.700 -0.138 0.000 1.199 119 E HN 0.923 nan 8.360 nan 0.000 0.422 120 A N 1.836 124.581 122.820 -0.126 0.000 2.952 120 A HA -0.182 4.145 4.320 0.012 0.000 0.252 120 A C 0.759 178.334 177.584 -0.016 0.000 1.323 120 A CA 1.242 53.240 52.037 -0.065 0.000 0.957 120 A CB -2.307 16.664 19.000 -0.048 0.000 1.130 120 A HN 0.522 nan 8.150 nan 0.000 0.799 121 T N 0.252 114.792 114.554 -0.024 0.000 2.825 121 T HA 0.550 4.907 4.350 0.012 0.000 0.270 121 T C 0.468 175.265 174.700 0.162 0.000 0.919 121 T CA 1.542 63.679 62.100 0.061 0.000 1.159 121 T CB -0.743 68.162 68.868 0.062 0.000 0.889 121 T HN 2.225 nan 8.240 nan 0.000 0.565 122 G N 5.410 114.292 108.800 0.136 0.000 2.377 122 G HA2 0.453 4.420 3.960 0.012 0.000 0.297 122 G HA3 0.453 4.420 3.960 0.012 0.000 0.297 122 G C -3.485 171.486 174.900 0.119 0.000 1.547 122 G CA -1.113 44.086 45.100 0.165 0.000 0.833 122 G HN 0.377 nan 8.290 nan 0.000 0.583 123 P HA 0.123 nan 4.420 nan 0.000 0.264 123 P C -0.473 176.879 177.300 0.086 0.000 1.183 123 P CA 0.128 63.283 63.100 0.092 0.000 0.763 123 P CB 0.624 32.380 31.700 0.093 0.000 0.807 124 D N 3.551 123.993 120.400 0.070 0.000 2.608 124 D HA 0.086 4.734 4.640 0.012 0.000 0.224 124 D C -0.045 176.295 176.300 0.068 0.000 1.123 124 D CA 0.084 54.122 54.000 0.064 0.000 1.030 124 D CB -0.794 40.036 40.800 0.051 0.000 1.093 124 D HN 0.220 nan 8.370 nan 0.000 0.497 125 L N 1.758 123.030 121.223 0.082 0.000 2.467 125 L HA 0.126 4.473 4.340 0.012 0.000 0.270 125 L C 1.587 178.505 176.870 0.080 0.000 1.205 125 L CA -0.294 54.596 54.840 0.084 0.000 0.828 125 L CB 0.488 42.609 42.059 0.103 0.000 1.101 125 L HN 0.224 nan 8.230 nan 0.000 0.479 126 N N 1.628 120.371 118.700 0.071 0.000 2.510 126 N HA 0.305 5.052 4.740 0.012 0.000 0.186 126 N C -0.086 175.465 175.510 0.068 0.000 1.051 126 N CA 0.563 53.653 53.050 0.065 0.000 0.877 126 N CB 0.904 39.422 38.487 0.052 0.000 1.183 126 N HN 0.388 nan 8.380 nan 0.000 0.443 127 I N 1.696 122.307 120.570 0.069 0.000 2.447 127 I HA 0.280 4.457 4.170 0.012 0.000 0.287 127 I C -1.326 174.841 176.117 0.083 0.000 1.023 127 I CA -0.893 60.447 61.300 0.067 0.000 1.083 127 I CB 2.508 40.540 38.000 0.053 0.000 1.245 127 I HN -0.173 nan 8.210 nan 0.000 0.434 128 L N 7.604 128.885 121.223 0.096 0.000 2.343 128 L HA 0.582 4.929 4.340 0.012 0.000 0.278 128 L C -1.206 175.736 176.870 0.120 0.000 0.996 128 L CA -0.115 54.799 54.840 0.123 0.000 0.831 128 L CB 1.209 43.366 42.059 0.165 0.000 1.232 128 L HN 0.443 nan 8.230 nan 0.000 0.413 129 N N 6.207 124.974 118.700 0.112 0.000 2.342 129 N HA 0.612 5.360 4.740 0.012 0.000 0.293 129 N C -1.394 174.187 175.510 0.119 0.000 1.026 129 N CA -0.286 52.825 53.050 0.102 0.000 0.857 129 N CB 2.436 40.963 38.487 0.067 0.000 1.256 129 N HN 0.569 nan 8.380 nan 0.000 0.484 130 L N 1.436 122.740 121.223 0.135 0.000 2.385 130 L HA 0.584 4.932 4.340 0.012 0.000 0.273 130 L C 0.085 177.004 176.870 0.080 0.000 0.990 130 L CA -0.719 54.200 54.840 0.131 0.000 0.821 130 L CB 2.421 44.613 42.059 0.221 0.000 1.279 130 L HN 0.311 nan 8.230 nan 0.000 0.412 131 R N 2.960 123.480 120.500 0.033 0.000 2.518 131 R HA 0.259 4.606 4.340 0.012 0.000 0.296 131 R C -0.465 175.821 176.300 -0.023 0.000 1.080 131 R CA -0.502 55.605 56.100 0.012 0.000 0.922 131 R CB 0.858 31.163 30.300 0.008 0.000 1.184 131 R HN 0.728 nan 8.270 nan 0.000 0.445 132 N N 2.136 120.821 118.700 -0.025 0.000 2.756 132 N HA -0.149 4.599 4.740 0.012 0.000 0.248 132 N C -1.845 173.594 175.510 -0.118 0.000 1.062 132 N CA 0.839 53.858 53.050 -0.052 0.000 0.696 132 N CB -0.494 37.968 38.487 -0.042 0.000 0.946 132 N HN 0.277 nan 8.380 nan 0.000 0.548 133 V N 1.010 120.828 119.914 -0.159 0.000 2.398 133 V HA 0.603 4.730 4.120 0.012 0.000 0.286 133 V C 0.557 176.392 176.094 -0.431 0.000 1.026 133 V CA -0.198 61.895 62.300 -0.345 0.000 0.868 133 V CB 1.627 33.231 31.823 -0.366 0.000 0.982 133 V HN 0.489 nan 8.190 nan 0.000 0.443 134 S N 3.693 119.089 115.700 -0.507 0.000 2.593 134 S HA 0.804 5.282 4.470 0.012 0.000 0.297 134 S C -1.296 172.971 174.600 -0.555 0.000 1.112 134 S CA -0.685 57.301 58.200 -0.357 0.000 1.043 134 S CB 1.466 64.529 63.200 -0.230 0.000 1.054 134 S HN 0.543 nan 8.310 nan 0.000 0.516 135 W N -0.294 120.926 121.300 -0.133 0.000 2.902 135 W HA 0.744 5.411 4.660 0.011 0.000 0.346 135 W C 1.095 177.635 176.519 0.034 0.000 1.139 135 W CA -0.657 56.674 57.345 -0.023 0.000 1.139 135 W CB 1.180 30.690 29.460 0.083 0.000 1.439 135 W HN 0.858 nan 8.180 nan 0.000 0.558 136 A N 0.144 123.153 122.820 0.316 0.000 1.842 136 A HA -0.124 4.203 4.320 0.012 0.000 0.217 136 A C 1.510 179.232 177.584 0.230 0.000 1.206 136 A CA 2.351 54.513 52.037 0.209 0.000 0.630 136 A CB -1.406 17.715 19.000 0.202 0.000 0.839 136 A HN 0.614 nan 8.150 nan 0.000 0.447 137 T N -1.690 113.038 114.554 0.290 0.000 2.753 137 T HA 0.366 4.723 4.350 0.012 0.000 0.309 137 T C 1.023 175.931 174.700 0.346 0.000 1.043 137 T CA 0.674 62.932 62.100 0.264 0.000 0.964 137 T CB 0.363 69.376 68.868 0.241 0.000 1.206 137 T HN 0.613 nan 8.240 nan 0.000 0.528 138 R N -0.949 119.765 120.500 0.356 0.000 2.580 138 R HA 0.299 4.646 4.340 0.012 0.000 0.285 138 R C 0.130 176.753 176.300 0.540 0.000 0.947 138 R CA -0.217 56.166 56.100 0.470 0.000 1.102 138 R CB 0.263 30.787 30.300 0.373 0.000 1.696 138 R HN 0.418 nan 8.270 nan 0.000 0.506 139 D N 0.740 121.348 120.400 0.346 0.000 2.469 139 D HA 0.261 4.909 4.640 0.012 0.000 0.213 139 D C 0.739 177.122 176.300 0.138 0.000 1.135 139 D CA 0.517 54.670 54.000 0.255 0.000 0.834 139 D CB 1.718 42.618 40.800 0.166 0.000 1.009 139 D HN 0.335 nan 8.370 nan 0.000 0.507 140 A N 0.686 123.571 122.820 0.109 0.000 2.508 140 A HA 0.103 4.430 4.320 0.012 0.000 0.250 140 A C 1.706 179.217 177.584 -0.122 0.000 1.208 140 A CA -0.556 51.463 52.037 -0.031 0.000 0.960 140 A CB -0.569 18.444 19.000 0.022 0.000 1.099 140 A HN 0.305 nan 8.150 nan 0.000 0.542 141 W N -0.257 120.996 121.300 -0.078 0.000 2.342 141 W HA -0.185 4.482 4.660 0.011 0.000 0.297 141 W C 1.216 177.473 176.519 -0.437 0.000 1.213 141 W CA 1.074 58.214 57.345 -0.341 0.000 1.251 141 W CB -0.977 28.036 29.460 -0.744 0.000 1.136 141 W HN 0.275 nan 8.180 nan 0.000 0.526 142 L N 2.240 122.611 121.223 -1.420 0.000 2.056 142 L HA -0.109 4.239 4.340 0.012 0.000 0.207 142 L C 2.672 179.170 176.870 -0.620 0.000 1.078 142 L CA 2.671 56.749 54.840 -1.271 0.000 0.749 142 L CB -1.308 39.678 42.059 -1.789 0.000 0.901 142 L HN 0.085 nan 8.230 nan 0.000 0.433 143 A N -0.240 122.267 122.820 -0.521 0.000 1.908 143 A HA -0.238 4.089 4.320 0.012 0.000 0.218 143 A C 2.059 179.492 177.584 -0.252 0.000 1.181 143 A CA 1.763 53.592 52.037 -0.347 0.000 0.627 143 A CB -0.450 18.394 19.000 -0.261 0.000 0.818 143 A HN 0.604 nan 8.150 nan 0.000 0.445 144 E N -0.937 119.149 120.200 -0.191 0.000 2.072 144 E HA -0.118 4.239 4.350 0.012 0.000 0.190 144 E C 1.920 178.466 176.600 -0.090 0.000 0.982 144 E CA 0.972 57.306 56.400 -0.110 0.000 0.803 144 E CB -0.207 29.494 29.700 0.001 0.000 0.755 144 E HN 0.496 nan 8.360 nan 0.000 0.453 145 L N 1.511 122.697 121.223 -0.061 0.000 2.131 145 L HA -0.191 4.157 4.340 0.012 0.000 0.210 145 L C 2.009 178.927 176.870 0.079 0.000 1.092 145 L CA 1.698 56.593 54.840 0.092 0.000 0.759 145 L CB -0.314 41.823 42.059 0.129 0.000 0.903 145 L HN 0.061 nan 8.230 nan 0.000 0.435 146 Q N -0.791 118.963 119.800 -0.077 0.000 2.181 146 Q HA -0.257 4.090 4.340 0.012 0.000 0.205 146 Q C 2.098 178.003 176.000 -0.158 0.000 0.980 146 Q CA 1.722 57.438 55.803 -0.145 0.000 0.862 146 Q CB -0.169 28.375 28.738 -0.323 0.000 0.905 146 Q HN 0.688 nan 8.270 nan 0.000 0.429 147 Q N -1.190 118.484 119.800 -0.209 0.000 2.368 147 Q HA -0.186 4.161 4.340 0.012 0.000 0.210 147 Q C 0.644 176.326 176.000 -0.530 0.000 0.982 147 Q CA 1.071 56.636 55.803 -0.397 0.000 0.884 147 Q CB 0.055 28.478 28.738 -0.525 0.000 0.933 147 Q HN 0.526 nan 8.270 nan 0.000 0.460 148 W N -0.965 120.228 121.300 -0.178 0.000 3.008 148 W HA 0.262 4.929 4.660 0.012 0.000 0.355 148 W C -0.377 176.129 176.519 -0.021 0.000 1.095 148 W CA -0.636 56.654 57.345 -0.093 0.000 1.738 148 W CB 0.512 29.927 29.460 -0.074 0.000 1.091 148 W HN -0.076 nan 8.180 nan 0.000 0.574 149 L N 1.720 123.025 121.223 0.136 0.000 2.375 149 L HA 0.259 4.607 4.340 0.012 0.000 0.271 149 L C 0.843 177.739 176.870 0.044 0.000 1.107 149 L CA -0.541 54.366 54.840 0.112 0.000 0.806 149 L CB 0.307 42.430 42.059 0.107 0.000 1.146 149 L HN -0.248 nan 8.230 nan 0.000 0.447 150 K N 3.592 124.030 120.400 0.064 0.000 2.117 150 K HA 0.304 4.631 4.320 0.012 0.000 0.240 150 K C -1.585 175.030 176.600 0.024 0.000 1.031 150 K CA -1.236 55.071 56.287 0.033 0.000 0.909 150 K CB 0.445 32.974 32.500 0.049 0.000 1.097 150 K HN 0.395 nan 8.250 nan 0.000 0.492 151 P HA 0.029 nan 4.420 nan 0.000 0.251 151 P C 0.792 178.120 177.300 0.047 0.000 1.223 151 P CA 0.514 63.618 63.100 0.007 0.000 0.796 151 P CB 0.265 31.954 31.700 -0.019 0.000 1.068 152 G N 0.515 109.349 108.800 0.056 0.000 2.920 152 G HA2 0.034 4.001 3.960 0.012 0.000 0.208 152 G HA3 0.034 4.001 3.960 0.012 0.000 0.208 152 G C 0.452 175.404 174.900 0.087 0.000 1.159 152 G CA -0.222 44.917 45.100 0.064 0.000 0.784 152 G HN 0.210 nan 8.290 nan 0.000 0.535 153 L N 0.702 121.997 121.223 0.120 0.000 2.628 153 L HA 0.135 4.483 4.340 0.012 0.000 0.274 153 L C 1.277 178.218 176.870 0.120 0.000 1.209 153 L CA 0.677 55.599 54.840 0.138 0.000 0.930 153 L CB 0.521 42.705 42.059 0.208 0.000 1.183 153 L HN 0.062 nan 8.230 nan 0.000 0.492 154 K N 3.128 123.579 120.400 0.086 0.000 2.287 154 K HA 0.243 4.571 4.320 0.012 0.000 0.199 154 K C -0.468 176.160 176.600 0.046 0.000 1.061 154 K CA 0.216 56.543 56.287 0.067 0.000 0.976 154 K CB 0.595 33.128 32.500 0.055 0.000 0.898 154 K HN 0.413 nan 8.250 nan 0.000 0.492 155 V N 2.665 122.605 119.914 0.043 0.000 2.444 155 V HA 0.309 4.436 4.120 0.012 0.000 0.294 155 V C -0.917 175.191 176.094 0.022 0.000 1.022 155 V CA -0.684 61.632 62.300 0.025 0.000 0.850 155 V CB 1.977 33.819 31.823 0.031 0.000 0.992 155 V HN 0.160 nan 8.190 nan 0.000 0.426 156 L N 4.038 125.253 121.223 -0.013 0.000 2.316 156 L HA 0.585 4.932 4.340 0.012 0.000 0.280 156 L C -0.109 176.774 176.870 0.022 0.000 1.006 156 L CA 0.032 54.868 54.840 -0.008 0.000 0.836 156 L CB 1.790 43.774 42.059 -0.124 0.000 1.221 156 L HN 0.708 nan 8.230 nan 0.000 0.418 157 S N 5.741 121.479 115.700 0.065 0.000 2.449 157 S HA 0.673 5.150 4.470 0.012 0.000 0.310 157 S C -0.606 174.067 174.600 0.122 0.000 1.096 157 S CA -0.532 57.712 58.200 0.073 0.000 1.095 157 S CB 0.699 63.934 63.200 0.059 0.000 1.007 157 S HN 0.494 nan 8.310 nan 0.000 0.474 158 I N 4.116 124.768 120.570 0.137 0.000 2.439 158 I HA 0.538 4.716 4.170 0.012 0.000 0.283 158 I C -0.070 176.129 176.117 0.137 0.000 1.023 158 I CA -0.663 60.753 61.300 0.194 0.000 1.100 158 I CB 1.503 39.697 38.000 0.324 0.000 1.238 158 I HN 0.671 nan 8.210 nan 0.000 0.445 159 A N 4.386 127.266 122.820 0.101 0.000 2.356 159 A HA 0.595 4.923 4.320 0.012 0.000 0.323 159 A C 0.114 177.730 177.584 0.053 0.000 1.119 159 A CA -0.422 51.654 52.037 0.064 0.000 0.790 159 A CB 1.097 20.119 19.000 0.037 0.000 1.273 159 A HN 0.795 nan 8.150 nan 0.000 0.452 160 Q N -1.087 118.737 119.800 0.040 0.000 2.416 160 Q HA -0.234 4.114 4.340 0.012 0.000 0.319 160 Q C 0.454 176.480 176.000 0.044 0.000 1.318 160 Q CA 0.459 56.282 55.803 0.032 0.000 0.915 160 Q CB -1.840 26.907 28.738 0.015 0.000 1.184 160 Q HN 1.206 nan 8.270 nan 0.000 0.444 161 A N 0.166 123.027 122.820 0.069 0.000 2.351 161 A HA 0.145 4.472 4.320 0.012 0.000 0.257 161 A C 0.691 178.331 177.584 0.094 0.000 1.087 161 A CA 0.105 52.193 52.037 0.084 0.000 0.798 161 A CB 0.313 19.422 19.000 0.182 0.000 1.033 161 A HN 0.559 nan 8.150 nan 0.000 0.488 162 H N 0.389 119.474 119.070 0.025 0.000 2.539 162 H HA 0.268 4.831 4.556 0.013 0.000 0.269 162 H C -0.254 175.126 175.328 0.087 0.000 0.980 162 H CA 1.245 57.317 56.048 0.040 0.000 1.152 162 H CB 0.359 30.136 29.762 0.025 0.000 1.407 162 H HN 0.599 nan 8.280 nan 0.000 0.564 163 S N -0.312 115.456 115.700 0.112 0.000 2.583 163 S HA 0.261 4.738 4.470 0.012 0.000 0.294 163 S C -0.437 174.321 174.600 0.263 0.000 1.121 163 S CA -0.676 57.603 58.200 0.132 0.000 0.910 163 S CB 0.484 63.825 63.200 0.236 0.000 1.102 163 S HN 0.267 nan 8.310 nan 0.000 0.451 164 L N 3.161 124.346 121.223 -0.063 0.000 3.086 164 L HA 0.414 4.762 4.340 0.012 0.000 0.274 164 L C 0.739 177.006 176.870 -1.005 0.000 1.184 164 L CA -0.243 54.251 54.840 -0.577 0.000 1.002 164 L CB 0.277 42.110 42.059 -0.377 0.000 1.383 164 L HN 0.574 nan 8.230 nan 0.000 0.582 165 N N 1.747 120.208 118.700 -0.398 0.000 2.892 165 N HA 0.041 4.788 4.740 0.012 0.000 0.300 165 N C -0.182 175.254 175.510 -0.123 0.000 1.211 165 N CA 0.009 52.912 53.050 -0.245 0.000 1.158 165 N CB -0.495 37.940 38.487 -0.087 0.000 1.455 165 N HN 0.036 nan 8.380 nan 0.000 0.524 166 F N 0.062 120.017 119.950 0.008 0.000 2.589 166 F HA -0.033 4.502 4.527 0.014 0.000 0.352 166 F C 1.610 177.390 175.800 -0.034 0.000 1.168 166 F CA -0.426 57.545 58.000 -0.049 0.000 1.353 166 F CB 0.473 39.430 39.000 -0.071 0.000 1.116 166 F HN 0.156 nan 8.300 nan 0.000 0.608 167 S N 1.823 117.623 115.700 0.167 0.000 2.835 167 S HA 0.140 4.617 4.470 0.012 0.000 0.286 167 S C 0.685 175.307 174.600 0.037 0.000 1.194 167 S CA -0.911 57.331 58.200 0.070 0.000 1.031 167 S CB -0.376 62.845 63.200 0.034 0.000 1.216 167 S HN 0.802 nan 8.310 nan 0.000 0.502 168 c N 3.068 121.706 118.600 0.062 0.000 2.419 168 c HA -0.023 4.555 4.570 0.012 0.000 0.283 168 c C 2.506 176.576 174.090 -0.033 0.000 1.373 168 c CA 0.298 56.642 56.329 0.026 0.000 1.781 168 c CB -0.919 41.633 42.510 0.069 0.000 1.886 168 c HN 0.781 nan 8.230 nan 0.000 0.520 169 E N 0.440 120.623 120.200 -0.029 0.000 2.204 169 E HA -0.160 4.197 4.350 0.012 0.000 0.194 169 E C 2.103 178.655 176.600 -0.079 0.000 0.989 169 E CA 0.932 57.303 56.400 -0.048 0.000 0.824 169 E CB -0.223 29.457 29.700 -0.033 0.000 0.756 169 E HN 0.730 nan 8.360 nan 0.000 0.477 170 Q N 0.148 119.895 119.800 -0.088 0.000 2.398 170 Q HA 0.067 4.414 4.340 0.012 0.000 0.204 170 Q C 0.978 176.869 176.000 -0.181 0.000 0.932 170 Q CA 0.176 55.906 55.803 -0.121 0.000 0.916 170 Q CB 0.043 28.717 28.738 -0.106 0.000 1.024 170 Q HN 0.062 nan 8.270 nan 0.000 0.504 171 V N 2.496 122.292 119.914 -0.197 0.000 2.715 171 V HA 0.112 4.239 4.120 0.012 0.000 0.299 171 V C 0.484 176.398 176.094 -0.300 0.000 1.054 171 V CA -0.212 61.917 62.300 -0.284 0.000 1.077 171 V CB 0.956 32.613 31.823 -0.277 0.000 0.972 171 V HN 0.088 nan 8.190 nan 0.000 0.484 172 R N 2.716 122.968 120.500 -0.413 0.000 2.797 172 R HA 0.597 4.944 4.340 0.012 0.000 0.251 172 R C -0.938 175.051 176.300 -0.518 0.000 1.107 172 R CA -0.642 55.212 56.100 -0.410 0.000 1.084 172 R CB 1.398 31.459 30.300 -0.399 0.000 1.205 172 R HN 0.451 nan 8.270 nan 0.000 0.515 173 V N 2.653 122.332 119.914 -0.392 0.000 2.655 173 V HA 0.138 4.265 4.120 0.012 0.000 0.300 173 V C -0.293 175.566 176.094 -0.391 0.000 1.044 173 V CA 0.512 62.614 62.300 -0.330 0.000 1.095 173 V CB 0.226 31.934 31.823 -0.192 0.000 0.952 173 V HN 0.491 nan 8.190 nan 0.000 0.485 174 F N 6.490 126.288 119.950 -0.253 0.000 2.293 174 F HA 0.357 4.892 4.527 0.013 0.000 0.370 174 F C -1.356 174.402 175.800 -0.069 0.000 1.090 174 F CA -1.897 56.021 58.000 -0.136 0.000 1.133 174 F CB 1.177 40.125 39.000 -0.087 0.000 1.360 174 F HN 0.428 nan 8.300 nan 0.000 0.489 175 P HA -0.203 nan 4.420 nan 0.000 0.216 175 P C 1.062 178.411 177.300 0.081 0.000 1.150 175 P CA 1.489 64.617 63.100 0.048 0.000 0.837 175 P CB 0.351 32.055 31.700 0.008 0.000 0.786 176 A N -1.970 120.914 122.820 0.107 0.000 2.390 176 A HA 0.185 4.512 4.320 0.012 0.000 0.232 176 A C 0.678 178.331 177.584 0.114 0.000 1.233 176 A CA -0.274 51.821 52.037 0.096 0.000 0.907 176 A CB -0.781 18.267 19.000 0.079 0.000 0.967 176 A HN 0.114 nan 8.150 nan 0.000 0.512 177 L N 2.179 123.499 121.223 0.162 0.000 2.698 177 L HA 0.059 4.406 4.340 0.012 0.000 0.272 177 L C 1.514 178.445 176.870 0.102 0.000 1.154 177 L CA 1.008 55.924 54.840 0.127 0.000 0.964 177 L CB 0.196 42.327 42.059 0.120 0.000 1.272 177 L HN 0.331 nan 8.230 nan 0.000 0.483 178 S N 1.217 116.956 115.700 0.065 0.000 2.483 178 S HA 0.169 4.647 4.470 0.012 0.000 0.221 178 S C 0.701 175.316 174.600 0.026 0.000 1.030 178 S CA 0.249 58.479 58.200 0.050 0.000 0.925 178 S CB 0.093 63.319 63.200 0.044 0.000 0.795 178 S HN 0.612 nan 8.310 nan 0.000 0.511 179 T N 2.689 117.250 114.554 0.011 0.000 2.840 179 T HA 0.623 4.980 4.350 0.012 0.000 0.287 179 T C -1.668 173.007 174.700 -0.043 0.000 0.991 179 T CA -0.435 61.659 62.100 -0.011 0.000 0.964 179 T CB 1.663 70.533 68.868 0.003 0.000 0.954 179 T HN 0.239 nan 8.240 nan 0.000 0.438 180 L N 3.723 124.898 121.223 -0.079 0.000 2.319 180 L HA 0.605 4.952 4.340 0.012 0.000 0.281 180 L C -1.019 175.809 176.870 -0.069 0.000 1.005 180 L CA -0.416 54.352 54.840 -0.122 0.000 0.828 180 L CB 1.238 43.130 42.059 -0.277 0.000 1.227 180 L HN 0.468 nan 8.230 nan 0.000 0.415 181 D N 5.216 125.600 120.400 -0.026 0.000 2.460 181 D HA 0.274 4.922 4.640 0.012 0.000 0.232 181 D C -0.143 176.174 176.300 0.027 0.000 1.079 181 D CA -0.106 53.896 54.000 0.003 0.000 0.864 181 D CB 0.897 41.707 40.800 0.017 0.000 1.048 181 D HN 0.625 nan 8.370 nan 0.000 0.523 182 L N 2.383 123.620 121.223 0.023 0.000 2.984 182 L HA 0.223 4.571 4.340 0.012 0.000 0.246 182 L C 0.566 177.461 176.870 0.041 0.000 1.268 182 L CA -0.326 54.542 54.840 0.047 0.000 1.054 182 L CB 0.129 42.210 42.059 0.037 0.000 1.393 182 L HN 0.111 nan 8.230 nan 0.000 0.532 183 S N -0.013 115.709 115.700 0.036 0.000 2.579 183 S HA 0.084 4.561 4.470 0.012 0.000 0.275 183 S C 0.195 174.811 174.600 0.027 0.000 1.345 183 S CA -0.360 57.859 58.200 0.032 0.000 1.031 183 S CB 0.536 63.754 63.200 0.030 0.000 0.892 183 S HN 0.394 nan 8.310 nan 0.000 0.529 184 D N 1.565 121.976 120.400 0.018 0.000 2.778 184 D HA -0.125 4.522 4.640 0.012 0.000 0.246 184 D C -0.915 175.395 176.300 0.018 0.000 1.107 184 D CA 0.525 54.530 54.000 0.008 0.000 0.732 184 D CB -1.443 39.354 40.800 -0.004 0.000 1.055 184 D HN 0.535 nan 8.370 nan 0.000 0.429 185 N N -0.045 118.667 118.700 0.020 0.000 2.711 185 N HA 0.142 4.889 4.740 0.012 0.000 0.263 185 N C -2.116 173.401 175.510 0.011 0.000 1.667 185 N CA -0.870 52.191 53.050 0.019 0.000 0.785 185 N CB 1.518 40.021 38.487 0.027 0.000 1.231 185 N HN -0.004 nan 8.380 nan 0.000 0.503 186 P HA -0.129 nan 4.420 nan 0.000 0.221 186 P C 0.747 178.049 177.300 0.003 0.000 1.141 186 P CA 1.386 64.491 63.100 0.009 0.000 0.794 186 P CB 0.438 32.142 31.700 0.007 0.000 0.764 187 E N -1.878 118.319 120.200 -0.005 0.000 2.481 187 E HA 0.070 4.427 4.350 0.012 0.000 0.198 187 E C 1.540 178.127 176.600 -0.021 0.000 1.027 187 E CA -0.225 56.167 56.400 -0.014 0.000 0.900 187 E CB -0.418 29.266 29.700 -0.026 0.000 0.993 187 E HN 0.212 nan 8.360 nan 0.000 0.482 188 L N 1.421 122.634 121.223 -0.016 0.000 1.937 188 L HA -0.004 4.343 4.340 0.012 0.000 0.213 188 L C 1.013 177.870 176.870 -0.021 0.000 1.077 188 L CA 2.584 57.409 54.840 -0.024 0.000 0.758 188 L CB -0.930 41.120 42.059 -0.015 0.000 0.888 188 L HN 0.278 nan 8.230 nan 0.000 0.433 189 G N -1.363 107.432 108.800 -0.008 0.000 2.814 189 G HA2 -0.254 3.714 3.960 0.012 0.000 0.677 189 G HA3 -0.254 3.714 3.960 0.012 0.000 0.677 189 G C 0.349 175.244 174.900 -0.008 0.000 1.429 189 G CA 0.142 45.239 45.100 -0.006 0.000 0.868 189 G HN 0.460 nan 8.290 nan 0.000 0.553 190 E N 0.107 120.303 120.200 -0.006 0.000 2.077 190 E HA -0.108 4.249 4.350 0.012 0.000 0.193 190 E C 2.780 179.370 176.600 -0.017 0.000 0.989 190 E CA 1.502 57.896 56.400 -0.010 0.000 0.800 190 E CB 0.005 29.699 29.700 -0.011 0.000 0.746 190 E HN 0.523 nan 8.360 nan 0.000 0.452 191 R N -0.108 120.382 120.500 -0.018 0.000 2.066 191 R HA -0.066 4.281 4.340 0.012 0.000 0.232 191 R C 2.519 178.804 176.300 -0.025 0.000 1.131 191 R CA 1.201 57.289 56.100 -0.020 0.000 0.955 191 R CB -0.501 29.789 30.300 -0.017 0.000 0.851 191 R HN 0.214 nan 8.270 nan 0.000 0.432 192 G N 1.196 109.978 108.800 -0.030 0.000 2.450 192 G HA2 -0.258 3.709 3.960 0.012 0.000 0.220 192 G HA3 -0.258 3.709 3.960 0.012 0.000 0.220 192 G C 1.307 176.176 174.900 -0.052 0.000 1.130 192 G CA 0.404 45.476 45.100 -0.047 0.000 0.760 192 G HN 0.177 nan 8.290 nan 0.000 0.557 193 L N 0.721 121.924 121.223 -0.033 0.000 2.131 193 L HA 0.093 4.440 4.340 0.012 0.000 0.210 193 L C 2.566 179.427 176.870 -0.015 0.000 1.092 193 L CA 1.234 56.058 54.840 -0.027 0.000 0.759 193 L CB -0.282 41.768 42.059 -0.016 0.000 0.903 193 L HN 0.274 nan 8.230 nan 0.000 0.435 194 I N -1.281 119.283 120.570 -0.011 0.000 2.394 194 I HA -0.223 3.954 4.170 0.012 0.000 0.251 194 I C 1.993 178.123 176.117 0.022 0.000 1.136 194 I CA 1.120 62.424 61.300 0.007 0.000 1.425 194 I CB -0.319 37.681 38.000 0.000 0.000 1.079 194 I HN 0.178 nan 8.210 nan 0.000 0.425 195 S N 0.469 116.164 115.700 -0.009 0.000 2.522 195 S HA 0.104 4.581 4.470 0.012 0.000 0.227 195 S C 1.922 176.501 174.600 -0.035 0.000 0.986 195 S CA 0.832 59.021 58.200 -0.017 0.000 0.929 195 S CB 0.139 63.305 63.200 -0.057 0.000 0.769 195 S HN 0.511 nan 8.310 nan 0.000 0.529 196 A N 0.986 123.784 122.820 -0.038 0.000 1.973 196 A HA 0.378 4.706 4.320 0.012 0.000 0.210 196 A C 0.990 178.784 177.584 0.349 0.000 1.200 196 A CA 0.116 52.148 52.037 -0.009 0.000 0.707 196 A CB -0.166 18.767 19.000 -0.112 0.000 0.862 196 A HN 0.406 nan 8.150 nan 0.000 0.461 197 L N 1.966 123.310 121.223 0.202 0.000 2.437 197 L HA 0.094 4.441 4.340 0.012 0.000 0.243 197 L C -0.380 176.754 176.870 0.440 0.000 1.346 197 L CA -0.842 54.150 54.840 0.254 0.000 1.233 197 L CB -0.921 41.166 42.059 0.046 0.000 1.436 197 L HN 0.273 nan 8.230 nan 0.000 0.416 198 c N 2.407 121.330 118.600 0.538 0.000 2.334 198 c HA -0.014 4.563 4.570 0.012 0.000 0.395 198 c C -1.473 172.761 174.090 0.241 0.000 1.507 198 c CA -0.955 55.553 56.329 0.298 0.000 1.494 198 c CB -0.933 41.669 42.510 0.153 0.000 2.509 198 c HN 0.427 nan 8.230 nan 0.000 0.599 199 P HA 0.143 nan 4.420 nan 0.000 0.262 199 P C 0.549 177.881 177.300 0.054 0.000 1.182 199 P CA 0.535 63.697 63.100 0.103 0.000 0.761 199 P CB 0.155 31.892 31.700 0.062 0.000 0.795 200 L N 0.401 121.666 121.223 0.070 0.000 4.625 200 L HA -0.297 4.050 4.340 0.012 0.000 0.428 200 L C 1.079 177.915 176.870 -0.056 0.000 1.129 200 L CA 0.849 55.701 54.840 0.021 0.000 0.978 200 L CB -1.161 40.896 42.059 -0.004 0.000 2.043 200 L HN 0.516 nan 8.230 nan 0.000 0.847 201 K N -0.036 120.273 120.400 -0.151 0.000 2.374 201 K HA 0.292 4.620 4.320 0.012 0.000 0.196 201 K C 0.170 176.359 176.600 -0.685 0.000 1.023 201 K CA 0.557 56.570 56.287 -0.458 0.000 1.103 201 K CB 0.179 32.293 32.500 -0.643 0.000 0.848 201 K HN 0.304 nan 8.250 nan 0.000 0.528 202 F N 0.553 120.570 119.950 0.112 0.000 2.593 202 F HA 0.277 4.812 4.527 0.013 0.000 0.336 202 F C -1.871 173.969 175.800 0.066 0.000 1.491 202 F CA -1.938 56.122 58.000 0.100 0.000 1.114 202 F CB 1.272 40.307 39.000 0.057 0.000 1.468 202 F HN -0.153 nan 8.300 nan 0.000 0.579 203 P HA -0.111 nan 4.420 nan 0.000 0.221 203 P C 1.204 178.566 177.300 0.104 0.000 1.145 203 P CA 1.445 64.605 63.100 0.101 0.000 0.795 203 P CB 0.035 31.767 31.700 0.053 0.000 0.775 204 T N -5.195 109.434 114.554 0.126 0.000 3.132 204 T HA 0.260 4.618 4.350 0.012 0.000 0.274 204 T C 0.362 175.121 174.700 0.099 0.000 1.011 204 T CA -0.550 61.609 62.100 0.098 0.000 0.899 204 T CB -0.672 68.245 68.868 0.083 0.000 1.089 204 T HN -0.149 nan 8.240 nan 0.000 0.543 205 L N 2.389 123.689 121.223 0.128 0.000 2.543 205 L HA 0.121 4.469 4.340 0.012 0.000 0.285 205 L C 1.048 177.952 176.870 0.056 0.000 1.236 205 L CA 1.041 55.934 54.840 0.088 0.000 0.871 205 L CB 0.523 42.627 42.059 0.074 0.000 1.121 205 L HN 0.173 nan 8.230 nan 0.000 0.501 206 Q N 3.056 122.877 119.800 0.035 0.000 2.445 206 Q HA 0.316 4.664 4.340 0.012 0.000 0.257 206 Q C -0.831 175.179 176.000 0.017 0.000 0.806 206 Q CA 0.260 56.080 55.803 0.029 0.000 0.987 206 Q CB 0.942 29.697 28.738 0.029 0.000 1.248 206 Q HN 0.451 nan 8.270 nan 0.000 0.542 207 V N 2.343 122.262 119.914 0.008 0.000 2.531 207 V HA 0.410 4.538 4.120 0.012 0.000 0.301 207 V C -1.186 174.897 176.094 -0.018 0.000 1.034 207 V CA -0.795 61.505 62.300 0.000 0.000 0.865 207 V CB 2.236 34.062 31.823 0.004 0.000 0.995 207 V HN 0.137 nan 8.190 nan 0.000 0.424 208 L N 5.117 126.330 121.223 -0.016 0.000 2.345 208 L HA 0.886 5.233 4.340 0.012 0.000 0.274 208 L C 0.148 177.013 176.870 -0.008 0.000 0.999 208 L CA -0.251 54.569 54.840 -0.033 0.000 0.849 208 L CB 1.146 43.181 42.059 -0.041 0.000 1.220 208 L HN 0.740 nan 8.230 nan 0.000 0.422 209 A N 5.819 128.635 122.820 -0.007 0.000 2.274 209 A HA 0.692 5.019 4.320 0.012 0.000 0.309 209 A C -0.167 177.429 177.584 0.019 0.000 1.226 209 A CA -0.369 51.677 52.037 0.014 0.000 0.853 209 A CB 0.328 19.340 19.000 0.019 0.000 1.146 209 A HN 0.809 nan 8.150 nan 0.000 0.518 210 L N 3.253 124.496 121.223 0.034 0.000 3.255 210 L HA 0.234 4.581 4.340 0.012 0.000 0.293 210 L C 0.336 177.239 176.870 0.055 0.000 1.302 210 L CA -0.265 54.598 54.840 0.038 0.000 0.977 210 L CB -0.023 42.059 42.059 0.038 0.000 1.390 210 L HN 0.692 nan 8.230 nan 0.000 0.588 211 R N 1.530 122.070 120.500 0.066 0.000 2.570 211 R HA -0.010 4.338 4.340 0.012 0.000 0.277 211 R C 0.653 176.997 176.300 0.073 0.000 1.039 211 R CA 0.003 56.161 56.100 0.096 0.000 1.065 211 R CB -0.001 30.374 30.300 0.125 0.000 0.964 211 R HN 0.347 nan 8.270 nan 0.000 0.428 212 N N 1.254 120.009 118.700 0.091 0.000 2.667 212 N HA -0.261 4.486 4.740 0.012 0.000 0.263 212 N C -0.909 174.624 175.510 0.038 0.000 1.038 212 N CA 0.440 53.525 53.050 0.058 0.000 0.749 212 N CB -0.245 38.256 38.487 0.023 0.000 0.892 212 N HN 0.786 nan 8.380 nan 0.000 0.546 213 A N 0.691 123.535 122.820 0.041 0.000 2.594 213 A HA 0.566 4.894 4.320 0.012 0.000 0.292 213 A C 1.329 178.927 177.584 0.023 0.000 1.026 213 A CA 0.783 52.837 52.037 0.029 0.000 0.983 213 A CB 0.013 19.031 19.000 0.029 0.000 1.233 213 A HN 1.278 nan 8.150 nan 0.000 0.519 214 G N 0.155 108.971 108.800 0.027 0.000 2.225 214 G HA2 -0.238 3.730 3.960 0.012 0.000 0.267 214 G HA3 -0.238 3.730 3.960 0.012 0.000 0.267 214 G C 0.119 175.034 174.900 0.025 0.000 1.024 214 G CA 0.675 45.788 45.100 0.022 0.000 0.784 214 G HN 0.330 nan 8.290 nan 0.000 0.507 215 M N -0.419 119.202 119.600 0.035 0.000 2.250 215 M HA 0.383 4.870 4.480 0.012 0.000 0.344 215 M C 1.267 177.591 176.300 0.040 0.000 1.150 215 M CA 0.004 55.327 55.300 0.038 0.000 1.147 215 M CB 0.874 33.505 32.600 0.051 0.000 1.498 215 M HN 0.328 nan 8.290 nan 0.000 0.461 216 E N 0.281 120.503 120.200 0.036 0.000 2.367 216 E HA 0.089 4.446 4.350 0.012 0.000 0.204 216 E C -0.067 176.558 176.600 0.042 0.000 0.840 216 E CA 0.372 56.793 56.400 0.035 0.000 1.051 216 E CB 0.972 30.686 29.700 0.023 0.000 1.051 216 E HN 0.819 nan 8.360 nan 0.000 0.509 217 T N -2.293 112.289 114.554 0.046 0.000 2.900 217 T HA 0.290 4.647 4.350 0.012 0.000 0.303 217 T C -2.652 172.106 174.700 0.096 0.000 1.142 217 T CA -1.950 60.186 62.100 0.061 0.000 1.007 217 T CB 2.233 71.126 68.868 0.042 0.000 1.156 217 T HN -0.345 nan 8.240 nan 0.000 0.490 218 P HA -0.089 nan 4.420 nan 0.000 0.216 218 P C 1.949 179.395 177.300 0.243 0.000 1.153 218 P CA 1.500 64.790 63.100 0.316 0.000 0.848 218 P CB -0.000 31.914 31.700 0.357 0.000 0.787 219 S N -0.941 114.822 115.700 0.106 0.000 2.383 219 S HA -0.091 4.386 4.470 0.012 0.000 0.227 219 S C 2.332 176.824 174.600 -0.181 0.000 1.026 219 S CA 1.407 59.536 58.200 -0.118 0.000 0.981 219 S CB -1.976 61.199 63.200 -0.042 0.000 0.818 219 S HN 0.180 nan 8.310 nan 0.000 0.472 220 G N 1.413 110.170 108.800 -0.072 0.000 2.418 220 G HA2 -0.121 3.846 3.960 0.012 0.000 0.217 220 G HA3 -0.121 3.846 3.960 0.012 0.000 0.217 220 G C 1.438 176.285 174.900 -0.088 0.000 1.158 220 G CA 1.033 46.092 45.100 -0.068 0.000 0.771 220 G HN 0.487 nan 8.290 nan 0.000 0.545 221 V N 0.210 120.090 119.914 -0.056 0.000 2.427 221 V HA -0.186 3.941 4.120 0.012 0.000 0.248 221 V C 2.948 178.950 176.094 -0.155 0.000 1.051 221 V CA 1.575 63.855 62.300 -0.033 0.000 1.048 221 V CB -0.474 31.405 31.823 0.094 0.000 0.666 221 V HN 0.618 nan 8.190 nan 0.000 0.456 222 c N -0.522 117.804 118.600 -0.456 0.000 2.429 222 c HA -0.165 4.412 4.570 0.012 0.000 0.277 222 c C 3.259 177.088 174.090 -0.435 0.000 1.262 222 c CA 1.655 57.471 56.329 -0.855 0.000 1.733 222 c CB -0.879 40.532 42.510 -1.832 0.000 2.010 222 c HN 0.598 nan 8.230 nan 0.000 0.483 223 S N 0.317 115.823 115.700 -0.323 0.000 2.353 223 S HA -0.142 4.335 4.470 0.012 0.000 0.222 223 S C 2.199 176.724 174.600 -0.126 0.000 1.035 223 S CA 2.058 60.142 58.200 -0.194 0.000 1.025 223 S CB -0.594 62.521 63.200 -0.142 0.000 0.902 223 S HN 0.868 nan 8.310 nan 0.000 0.440 224 A N 1.166 123.927 122.820 -0.100 0.000 1.933 224 A HA 0.030 4.357 4.320 0.012 0.000 0.218 224 A C 2.215 179.772 177.584 -0.044 0.000 1.175 224 A CA 1.437 53.441 52.037 -0.056 0.000 0.628 224 A CB -0.732 18.245 19.000 -0.038 0.000 0.814 224 A HN 0.592 nan 8.150 nan 0.000 0.444 225 L N -1.089 120.098 121.223 -0.060 0.000 2.093 225 L HA -0.157 4.190 4.340 0.012 0.000 0.208 225 L C 3.048 179.904 176.870 -0.023 0.000 1.085 225 L CA 0.965 55.790 54.840 -0.024 0.000 0.755 225 L CB -0.512 41.548 42.059 0.002 0.000 0.904 225 L HN 0.449 nan 8.230 nan 0.000 0.435 226 A N 0.002 122.784 122.820 -0.062 0.000 1.929 226 A HA -0.062 4.265 4.320 0.012 0.000 0.216 226 A C 2.536 180.106 177.584 -0.023 0.000 1.176 226 A CA 1.396 53.406 52.037 -0.046 0.000 0.628 226 A CB -0.538 18.413 19.000 -0.082 0.000 0.816 226 A HN 0.364 nan 8.150 nan 0.000 0.444 227 A N -0.041 122.762 122.820 -0.029 0.000 1.902 227 A HA 0.184 4.511 4.320 0.012 0.000 0.217 227 A C 2.312 179.903 177.584 0.011 0.000 1.181 227 A CA 1.847 53.877 52.037 -0.011 0.000 0.623 227 A CB -0.838 18.152 19.000 -0.016 0.000 0.818 227 A HN 1.087 nan 8.150 nan 0.000 0.443 228 A N -1.501 121.331 122.820 0.020 0.000 2.235 228 A HA 0.205 4.532 4.320 0.012 0.000 0.208 228 A C 1.180 178.803 177.584 0.064 0.000 1.172 228 A CA 0.580 52.648 52.037 0.052 0.000 0.786 228 A CB -0.453 18.582 19.000 0.059 0.000 0.804 228 A HN 0.503 nan 8.150 nan 0.000 0.479 229 R N -1.627 118.897 120.500 0.041 0.000 3.627 229 R HA -0.148 4.199 4.340 0.012 0.000 0.281 229 R C -0.488 175.851 176.300 0.065 0.000 1.140 229 R CA 0.636 56.763 56.100 0.045 0.000 0.761 229 R CB -2.408 27.919 30.300 0.044 0.000 1.181 229 R HN 0.327 nan 8.270 nan 0.000 0.472 230 V N 0.840 120.794 119.914 0.067 0.000 2.775 230 V HA 0.130 4.257 4.120 0.012 0.000 0.299 230 V C 0.574 176.711 176.094 0.071 0.000 1.062 230 V CA -0.004 62.343 62.300 0.078 0.000 1.063 230 V CB 1.587 33.442 31.823 0.055 0.000 0.994 230 V HN 0.155 nan 8.190 nan 0.000 0.483 231 Q N 4.309 124.156 119.800 0.077 0.000 2.365 231 Q HA 0.850 5.197 4.340 0.012 0.000 0.269 231 Q C -1.152 174.888 176.000 0.067 0.000 1.061 231 Q CA -0.554 55.292 55.803 0.072 0.000 0.816 231 Q CB 1.802 30.579 28.738 0.066 0.000 1.325 231 Q HN 0.765 nan 8.270 nan 0.000 0.446 232 L N 0.243 121.505 121.223 0.065 0.000 2.940 232 L HA 0.475 4.822 4.340 0.012 0.000 0.270 232 L C -0.787 176.110 176.870 0.045 0.000 1.030 232 L CA -0.750 54.121 54.840 0.052 0.000 0.928 232 L CB 1.508 43.594 42.059 0.044 0.000 1.506 232 L HN 0.722 nan 8.230 nan 0.000 0.405 233 Q N 0.438 120.255 119.800 0.030 0.000 2.387 233 Q HA 0.362 4.709 4.340 0.012 0.000 0.212 233 Q C 0.560 176.562 176.000 0.002 0.000 0.925 233 Q CA 0.833 56.646 55.803 0.016 0.000 0.901 233 Q CB 0.972 29.719 28.738 0.014 0.000 1.020 233 Q HN 0.867 nan 8.270 nan 0.000 0.545 234 G N 0.402 109.204 108.800 0.004 0.000 2.524 234 G HA2 0.580 4.547 3.960 0.012 0.000 0.310 234 G HA3 0.580 4.547 3.960 0.012 0.000 0.310 234 G C -1.989 172.912 174.900 0.002 0.000 1.279 234 G CA -0.335 44.761 45.100 -0.006 0.000 0.974 234 G HN 0.002 nan 8.290 nan 0.000 0.484 235 L N 1.383 122.601 121.223 -0.008 0.000 2.482 235 L HA 0.581 4.928 4.340 0.012 0.000 0.269 235 L C -1.690 175.184 176.870 0.006 0.000 0.967 235 L CA -0.780 54.067 54.840 0.013 0.000 0.851 235 L CB 2.269 44.351 42.059 0.038 0.000 1.242 235 L HN 0.474 nan 8.230 nan 0.000 0.404 236 D N 4.692 125.106 120.400 0.023 0.000 2.349 236 D HA 0.394 5.042 4.640 0.012 0.000 0.232 236 D C 0.021 176.349 176.300 0.048 0.000 1.071 236 D CA -0.074 53.945 54.000 0.031 0.000 0.832 236 D CB 1.084 41.907 40.800 0.038 0.000 1.086 236 D HN 0.643 nan 8.370 nan 0.000 0.504 237 L N 2.378 123.631 121.223 0.049 0.000 2.906 237 L HA 0.149 4.497 4.340 0.012 0.000 0.255 237 L C 0.834 177.744 176.870 0.067 0.000 1.166 237 L CA -0.360 54.518 54.840 0.064 0.000 0.977 237 L CB 0.127 42.228 42.059 0.070 0.000 1.313 237 L HN 0.304 nan 8.230 nan 0.000 0.549 238 S N -0.750 114.984 115.700 0.057 0.000 2.559 238 S HA -0.052 4.426 4.470 0.012 0.000 0.282 238 S C 0.763 175.414 174.600 0.084 0.000 1.336 238 S CA 0.026 58.236 58.200 0.017 0.000 1.037 238 S CB 0.096 63.279 63.200 -0.028 0.000 0.853 238 S HN 0.496 nan 8.310 nan 0.000 0.523 239 H N -1.099 118.056 119.070 0.142 0.000 2.936 239 H HA -0.138 4.424 4.556 0.010 0.000 0.276 239 H C -0.586 174.780 175.328 0.062 0.000 1.216 239 H CA 1.076 57.175 56.048 0.085 0.000 1.132 239 H CB -2.179 27.587 29.762 0.007 0.000 1.303 239 H HN 0.740 nan 8.280 nan 0.000 0.370 240 N N -0.620 118.168 118.700 0.147 0.000 2.432 240 N HA 0.357 5.104 4.740 0.012 0.000 0.292 240 N C -0.289 175.278 175.510 0.094 0.000 1.193 240 N CA -0.445 52.667 53.050 0.104 0.000 0.878 240 N CB 1.211 39.747 38.487 0.082 0.000 1.252 240 N HN 0.001 nan 8.380 nan 0.000 0.520 241 S N 1.137 116.882 115.700 0.075 0.000 3.170 241 S HA 0.293 4.770 4.470 0.012 0.000 0.257 241 S C -0.174 174.458 174.600 0.055 0.000 1.284 241 S CA -0.529 57.711 58.200 0.066 0.000 0.973 241 S CB -0.666 62.566 63.200 0.055 0.000 1.330 241 S HN 0.259 nan 8.310 nan 0.000 0.493 242 L N 3.620 124.877 121.223 0.057 0.000 2.416 242 L HA 0.331 4.678 4.340 0.012 0.000 0.272 242 L C 0.848 177.743 176.870 0.042 0.000 1.161 242 L CA -0.188 54.682 54.840 0.050 0.000 0.845 242 L CB 0.346 42.437 42.059 0.053 0.000 1.119 242 L HN 0.363 nan 8.230 nan 0.000 0.464 243 R N 1.225 121.748 120.500 0.037 0.000 2.573 243 R HA 0.286 4.633 4.340 0.012 0.000 0.272 243 R C -0.958 175.359 176.300 0.028 0.000 1.009 243 R CA -0.946 55.172 56.100 0.030 0.000 1.059 243 R CB 0.738 31.053 30.300 0.026 0.000 1.112 243 R HN 0.419 nan 8.270 nan 0.000 0.517 244 D N 0.920 121.334 120.400 0.023 0.000 2.483 244 D HA 0.364 5.011 4.640 0.012 0.000 0.220 244 D C -0.963 175.347 176.300 0.017 0.000 1.173 244 D CA 0.521 54.532 54.000 0.019 0.000 0.964 244 D CB 0.705 41.514 40.800 0.016 0.000 1.046 244 D HN 0.562 nan 8.370 nan 0.000 0.517 245 A N 0.781 123.613 122.820 0.019 0.000 2.606 245 A HA 0.701 5.028 4.320 0.012 0.000 0.293 245 A C 0.918 178.511 177.584 0.016 0.000 1.082 245 A CA -0.276 51.770 52.037 0.015 0.000 0.685 245 A CB 0.976 19.984 19.000 0.014 0.000 1.284 245 A HN 0.291 nan 8.150 nan 0.000 0.408 246 A N 0.344 123.170 122.820 0.010 0.000 1.902 246 A HA 0.383 4.710 4.320 0.012 0.000 0.217 246 A C 2.162 179.751 177.584 0.007 0.000 1.181 246 A CA 2.597 54.639 52.037 0.009 0.000 0.623 246 A CB -1.241 17.761 19.000 0.003 0.000 0.818 246 A HN 2.980 nan 8.150 nan 0.000 0.443 247 G N -1.199 107.603 108.800 0.004 0.000 2.556 247 G HA2 0.097 4.064 3.960 0.012 0.000 0.283 247 G HA3 0.097 4.064 3.960 0.012 0.000 0.283 247 G C 0.475 175.365 174.900 -0.017 0.000 1.177 247 G CA 0.619 45.717 45.100 -0.003 0.000 0.978 247 G HN 1.865 nan 8.290 nan 0.000 0.554 248 A N 1.829 124.629 122.820 -0.034 0.000 2.279 248 A HA 0.719 5.047 4.320 0.012 0.000 0.306 248 A C -0.252 177.306 177.584 -0.043 0.000 1.300 248 A CA -0.194 51.813 52.037 -0.050 0.000 0.925 248 A CB 0.985 19.932 19.000 -0.088 0.000 1.152 248 A HN 0.630 nan 8.150 nan 0.000 0.544 249 P HA -0.043 nan 4.420 nan 0.000 0.228 249 P C 0.336 177.622 177.300 -0.025 0.000 1.151 249 P CA 0.959 64.047 63.100 -0.019 0.000 0.770 249 P CB 0.428 32.120 31.700 -0.014 0.000 0.786 250 S N -1.328 114.345 115.700 -0.045 0.000 2.572 250 S HA 0.562 5.039 4.470 0.012 0.000 0.274 250 S C -1.693 172.851 174.600 -0.094 0.000 1.150 250 S CA -0.492 57.677 58.200 -0.051 0.000 0.944 250 S CB 1.046 64.225 63.200 -0.035 0.000 1.071 250 S HN 0.230 nan 8.310 nan 0.000 0.479 251 c N 4.206 122.734 118.600 -0.120 0.000 3.254 251 c HA 0.441 5.018 4.570 0.012 0.000 0.405 251 c C -2.132 171.831 174.090 -0.212 0.000 1.027 251 c CA -0.616 55.590 56.329 -0.204 0.000 1.192 251 c CB 0.872 43.177 42.510 -0.342 0.000 1.567 251 c HN 0.932 nan 8.230 nan 0.000 0.582 252 D N 3.253 123.555 120.400 -0.164 0.000 2.193 252 D HA 0.309 4.956 4.640 0.012 0.000 0.244 252 D C -0.506 175.740 176.300 -0.090 0.000 1.064 252 D CA 0.082 54.044 54.000 -0.063 0.000 0.845 252 D CB 1.228 42.028 40.800 -0.001 0.000 1.148 252 D HN 0.594 nan 8.370 nan 0.000 0.464 253 W N 1.560 122.863 121.300 0.004 0.000 2.129 253 W HA 0.241 4.906 4.660 0.009 0.000 0.349 253 W C -1.701 174.822 176.519 0.007 0.000 1.279 253 W CA -1.325 56.023 57.345 0.005 0.000 1.306 253 W CB -0.467 28.995 29.460 0.004 0.000 1.140 253 W HN 0.156 nan 8.180 nan 0.000 0.613 254 P HA -0.067 nan 4.420 nan 0.000 0.265 254 P C 0.788 178.174 177.300 0.144 0.000 1.187 254 P CA 0.518 63.713 63.100 0.159 0.000 0.766 254 P CB 0.685 32.473 31.700 0.148 0.000 0.820 255 S N 1.835 117.592 115.700 0.097 0.000 2.469 255 S HA -0.200 4.277 4.470 0.012 0.000 0.238 255 S C 1.191 175.826 174.600 0.059 0.000 0.998 255 S CA 1.002 59.247 58.200 0.075 0.000 0.957 255 S CB -0.600 62.633 63.200 0.055 0.000 0.764 255 S HN 0.529 nan 8.310 nan 0.000 0.514 256 Q N 0.186 120.021 119.800 0.058 0.000 2.280 256 Q HA 0.349 4.697 4.340 0.012 0.000 0.201 256 Q C -0.408 175.610 176.000 0.031 0.000 0.890 256 Q CA -0.359 55.468 55.803 0.040 0.000 0.947 256 Q CB 0.163 28.925 28.738 0.040 0.000 1.081 256 Q HN 0.483 nan 8.270 nan 0.000 0.502 257 L N 2.557 123.803 121.223 0.039 0.000 2.418 257 L HA 0.030 4.377 4.340 0.012 0.000 0.274 257 L C 0.663 177.508 176.870 -0.041 0.000 1.135 257 L CA 0.850 55.692 54.840 0.003 0.000 0.870 257 L CB 0.215 42.280 42.059 0.010 0.000 1.154 257 L HN 0.198 nan 8.230 nan 0.000 0.462 258 N N 1.593 120.265 118.700 -0.046 0.000 2.143 258 N HA 0.056 4.803 4.740 0.012 0.000 0.222 258 N C -0.263 175.207 175.510 -0.067 0.000 1.264 258 N CA -0.245 52.773 53.050 -0.053 0.000 0.897 258 N CB 0.697 39.167 38.487 -0.028 0.000 1.092 258 N HN 0.472 nan 8.380 nan 0.000 0.516 259 S N 1.097 116.752 115.700 -0.075 0.000 2.776 259 S HA 0.496 4.974 4.470 0.012 0.000 0.284 259 S C -1.810 172.732 174.600 -0.097 0.000 1.160 259 S CA -0.642 57.515 58.200 -0.072 0.000 1.051 259 S CB 1.032 64.209 63.200 -0.039 0.000 1.037 259 S HN 0.268 nan 8.310 nan 0.000 0.485 260 L N 5.298 126.447 121.223 -0.123 0.000 2.356 260 L HA 0.675 5.023 4.340 0.012 0.000 0.277 260 L C -0.802 176.017 176.870 -0.085 0.000 0.996 260 L CA -0.254 54.500 54.840 -0.144 0.000 0.822 260 L CB 1.716 43.618 42.059 -0.261 0.000 1.256 260 L HN 0.679 nan 8.230 nan 0.000 0.413 261 N N 5.306 123.977 118.700 -0.048 0.000 2.417 261 N HA 0.411 5.158 4.740 0.012 0.000 0.274 261 N C -0.623 174.883 175.510 -0.008 0.000 0.987 261 N CA -0.275 52.765 53.050 -0.017 0.000 0.912 261 N CB 1.264 39.757 38.487 0.011 0.000 1.177 261 N HN 0.751 nan 8.380 nan 0.000 0.490 262 L N 1.728 122.943 121.223 -0.013 0.000 3.267 262 L HA 0.215 4.562 4.340 0.012 0.000 0.289 262 L C 0.638 177.502 176.870 -0.011 0.000 1.260 262 L CA -0.333 54.504 54.840 -0.004 0.000 1.034 262 L CB 0.143 42.196 42.059 -0.011 0.000 1.413 262 L HN 0.398 nan 8.230 nan 0.000 0.594 263 S N -0.557 115.138 115.700 -0.009 0.000 2.565 263 S HA 0.390 4.867 4.470 0.012 0.000 0.276 263 S C 0.318 174.931 174.600 0.022 0.000 1.326 263 S CA -0.244 57.923 58.200 -0.053 0.000 1.045 263 S CB 0.334 63.536 63.200 0.005 0.000 0.918 263 S HN 0.289 nan 8.310 nan 0.000 0.505 264 F N 0.187 120.094 119.950 -0.071 0.000 3.071 264 F HA -0.185 4.348 4.527 0.009 0.000 0.295 264 F C 1.299 177.058 175.800 -0.068 0.000 0.919 264 F CA 0.903 58.836 58.000 -0.111 0.000 1.050 264 F CB -2.561 36.205 39.000 -0.390 0.000 1.040 264 F HN 0.903 nan 8.300 nan 0.000 0.692 265 T N -3.433 111.175 114.554 0.090 0.000 3.182 265 T HA 0.492 4.849 4.350 0.012 0.000 0.277 265 T C 1.385 176.128 174.700 0.072 0.000 1.013 265 T CA 0.327 62.477 62.100 0.083 0.000 0.900 265 T CB 0.717 69.619 68.868 0.057 0.000 1.098 265 T HN 1.433 nan 8.240 nan 0.000 0.543 266 G N 1.696 110.541 108.800 0.075 0.000 2.296 266 G HA2 -0.222 3.746 3.960 0.012 0.000 0.282 266 G HA3 -0.222 3.746 3.960 0.012 0.000 0.282 266 G C -0.026 174.899 174.900 0.042 0.000 1.014 266 G CA 0.063 45.200 45.100 0.062 0.000 0.812 266 G HN 0.566 nan 8.290 nan 0.000 0.508 267 L N -0.568 120.674 121.223 0.031 0.000 2.453 267 L HA 0.349 4.696 4.340 0.012 0.000 0.272 267 L C 1.539 178.422 176.870 0.022 0.000 1.182 267 L CA 0.809 55.664 54.840 0.024 0.000 0.858 267 L CB 0.999 43.068 42.059 0.017 0.000 1.120 267 L HN 0.319 nan 8.230 nan 0.000 0.474 268 K N 1.881 122.293 120.400 0.020 0.000 2.367 268 K HA 0.205 4.532 4.320 0.012 0.000 0.195 268 K C -0.191 176.413 176.600 0.007 0.000 1.060 268 K CA -0.046 56.251 56.287 0.018 0.000 1.022 268 K CB 0.656 33.166 32.500 0.018 0.000 0.894 268 K HN 0.485 nan 8.250 nan 0.000 0.540 269 Q N 0.474 120.276 119.800 0.003 0.000 2.456 269 Q HA 0.308 4.655 4.340 0.012 0.000 0.283 269 Q C -0.702 175.293 176.000 -0.008 0.000 1.084 269 Q CA -0.803 54.995 55.803 -0.009 0.000 0.801 269 Q CB 2.259 30.994 28.738 -0.006 0.000 1.434 269 Q HN -0.168 nan 8.270 nan 0.000 0.419 270 V N 3.855 123.757 119.914 -0.021 0.000 2.572 270 V HA 0.168 4.296 4.120 0.012 0.000 0.291 270 V C -1.770 174.325 176.094 0.001 0.000 1.039 270 V CA -0.686 61.604 62.300 -0.016 0.000 1.055 270 V CB 0.472 32.276 31.823 -0.032 0.000 0.969 270 V HN 0.603 nan 8.190 nan 0.000 0.482 271 P HA 0.296 nan 4.420 nan 0.000 0.277 271 P C -0.608 176.720 177.300 0.047 0.000 1.240 271 P CA -0.580 62.541 63.100 0.037 0.000 0.798 271 P CB 1.092 32.825 31.700 0.056 0.000 0.979 272 K N 0.106 120.537 120.400 0.052 0.000 2.102 272 K HA 0.410 4.738 4.320 0.012 0.000 0.244 272 K C 0.864 177.526 176.600 0.104 0.000 1.021 272 K CA -0.005 56.317 56.287 0.059 0.000 0.913 272 K CB -0.024 32.499 32.500 0.040 0.000 1.062 272 K HN 0.794 nan 8.250 nan 0.000 0.485 273 G N 0.901 109.771 108.800 0.116 0.000 2.221 273 G HA2 -0.246 3.722 3.960 0.012 0.000 0.265 273 G HA3 -0.246 3.722 3.960 0.012 0.000 0.265 273 G C -0.049 175.084 174.900 0.389 0.000 1.041 273 G CA -0.015 45.199 45.100 0.190 0.000 0.807 273 G HN 0.316 nan 8.290 nan 0.000 0.502 274 L N -0.371 121.000 121.223 0.247 0.000 2.439 274 L HA 0.426 4.774 4.340 0.012 0.000 0.259 274 L C -1.335 175.590 176.870 0.091 0.000 1.129 274 L CA -2.120 52.805 54.840 0.143 0.000 0.803 274 L CB 0.600 42.653 42.059 -0.010 0.000 1.161 274 L HN -0.047 nan 8.230 nan 0.000 0.462 275 P HA 0.054 nan 4.420 nan 0.000 0.271 275 P C -0.182 177.087 177.300 -0.052 0.000 1.233 275 P CA -0.133 62.867 63.100 -0.167 0.000 0.789 275 P CB 0.720 32.158 31.700 -0.436 0.000 0.951 276 A N 1.560 124.384 122.820 0.007 0.000 1.930 276 A HA -0.034 4.293 4.320 0.012 0.000 0.215 276 A C 0.902 178.473 177.584 -0.022 0.000 1.176 276 A CA 1.478 53.518 52.037 0.004 0.000 0.632 276 A CB -0.485 18.530 19.000 0.025 0.000 0.819 276 A HN 0.535 nan 8.150 nan 0.000 0.445 277 K N -0.888 119.493 120.400 -0.032 0.000 2.427 277 K HA 0.604 4.931 4.320 0.012 0.000 0.252 277 K C -1.961 174.602 176.600 -0.061 0.000 0.931 277 K CA -0.571 55.693 56.287 -0.037 0.000 0.793 277 K CB 1.354 33.843 32.500 -0.019 0.000 1.211 277 K HN 0.064 nan 8.250 nan 0.000 0.426 278 L N 2.298 123.483 121.223 -0.064 0.000 2.424 278 L HA 0.418 4.765 4.340 0.012 0.000 0.258 278 L C 0.431 177.269 176.870 -0.054 0.000 0.995 278 L CA -0.111 54.683 54.840 -0.077 0.000 0.821 278 L CB 2.303 44.295 42.059 -0.112 0.000 1.383 278 L HN 0.879 nan 8.230 nan 0.000 0.410 279 S N 0.423 116.094 115.700 -0.048 0.000 2.371 279 S HA 0.120 4.597 4.470 0.012 0.000 0.221 279 S C 0.305 174.884 174.600 -0.036 0.000 1.036 279 S CA 0.863 59.043 58.200 -0.034 0.000 0.965 279 S CB 0.292 63.476 63.200 -0.026 0.000 0.845 279 S HN 0.509 nan 8.310 nan 0.000 0.475 280 V N 0.783 120.670 119.914 -0.045 0.000 2.709 280 V HA 0.709 4.837 4.120 0.012 0.000 0.308 280 V C -1.504 174.554 176.094 -0.060 0.000 1.062 280 V CA -0.884 61.390 62.300 -0.043 0.000 0.901 280 V CB 1.987 33.792 31.823 -0.029 0.000 1.003 280 V HN 0.328 nan 8.190 nan 0.000 0.425 281 L N 4.766 125.956 121.223 -0.056 0.000 2.457 281 L HA 0.587 4.934 4.340 0.012 0.000 0.266 281 L C -1.373 175.467 176.870 -0.049 0.000 0.979 281 L CA -0.270 54.529 54.840 -0.068 0.000 0.857 281 L CB 1.526 43.539 42.059 -0.076 0.000 1.213 281 L HN 0.892 nan 8.230 nan 0.000 0.418 282 D N 4.948 125.322 120.400 -0.043 0.000 2.380 282 D HA 0.174 4.821 4.640 0.012 0.000 0.230 282 D C 0.087 176.362 176.300 -0.043 0.000 1.154 282 D CA -0.238 53.742 54.000 -0.032 0.000 0.859 282 D CB 1.440 42.236 40.800 -0.007 0.000 1.045 282 D HN 0.381 nan 8.370 nan 0.000 0.495 283 L N 3.244 124.435 121.223 -0.054 0.000 2.965 283 L HA 0.179 4.526 4.340 0.012 0.000 0.254 283 L C 0.439 177.249 176.870 -0.099 0.000 1.220 283 L CA -0.068 54.737 54.840 -0.058 0.000 1.023 283 L CB -0.645 41.392 42.059 -0.037 0.000 1.355 283 L HN 0.309 nan 8.230 nan 0.000 0.545 284 S N -1.910 113.703 115.700 -0.145 0.000 2.603 284 S HA 0.254 4.732 4.470 0.012 0.000 0.268 284 S C 0.284 174.672 174.600 -0.354 0.000 1.317 284 S CA -0.233 57.801 58.200 -0.276 0.000 1.012 284 S CB 0.126 63.150 63.200 -0.292 0.000 0.926 284 S HN 0.283 nan 8.310 nan 0.000 0.539 285 Y N -0.364 119.672 120.300 -0.440 0.000 3.389 285 Y HA -0.227 4.328 4.550 0.010 0.000 0.213 285 Y C 0.505 176.172 175.900 -0.388 0.000 1.272 285 Y CA 0.487 58.258 58.100 -0.549 0.000 1.444 285 Y CB -2.255 35.465 38.460 -1.234 0.000 1.445 285 Y HN 0.685 nan 8.280 nan 0.000 0.583 286 N N 0.224 118.855 118.700 -0.114 0.000 3.040 286 N HA 0.481 5.229 4.740 0.012 0.000 0.339 286 N C 0.618 176.128 175.510 -0.000 0.000 1.387 286 N CA -0.657 52.369 53.050 -0.039 0.000 0.745 286 N CB 0.532 38.998 38.487 -0.035 0.000 1.237 286 N HN 0.194 nan 8.380 nan 0.000 0.565 287 R N 0.536 121.050 120.500 0.022 0.000 2.748 287 R HA 0.388 4.736 4.340 0.012 0.000 0.395 287 R C -0.456 175.877 176.300 0.055 0.000 1.128 287 R CA -0.227 55.896 56.100 0.038 0.000 1.042 287 R CB -0.112 30.211 30.300 0.037 0.000 1.392 287 R HN 0.329 nan 8.270 nan 0.000 0.582 288 L N 1.599 122.871 121.223 0.082 0.000 2.477 288 L HA 0.066 4.414 4.340 0.012 0.000 0.272 288 L C 0.836 177.811 176.870 0.175 0.000 1.157 288 L CA 0.280 55.180 54.840 0.100 0.000 0.889 288 L CB 0.524 42.650 42.059 0.110 0.000 1.158 288 L HN 0.068 nan 8.230 nan 0.000 0.473 289 D N 2.184 122.637 120.400 0.089 0.000 2.349 289 D HA 0.094 4.741 4.640 0.012 0.000 0.214 289 D C 0.540 176.885 176.300 0.075 0.000 1.063 289 D CA 0.513 54.578 54.000 0.108 0.000 0.847 289 D CB 0.620 41.454 40.800 0.055 0.000 0.933 289 D HN 0.352 nan 8.370 nan 0.000 0.513 290 R N 0.883 121.339 120.500 -0.073 0.000 2.725 290 R HA 0.248 4.595 4.340 0.012 0.000 0.277 290 R C -0.739 175.147 176.300 -0.690 0.000 0.987 290 R CA -0.802 55.156 56.100 -0.238 0.000 0.901 290 R CB 1.654 31.862 30.300 -0.153 0.000 1.207 290 R HN -0.083 nan 8.270 nan 0.000 0.463 291 N N 2.250 120.386 118.700 -0.939 0.000 2.497 291 N HA 0.143 4.890 4.740 0.012 0.000 0.268 291 N C -2.290 172.883 175.510 -0.562 0.000 1.171 291 N CA -0.915 51.383 53.050 -1.254 0.000 0.948 291 N CB 0.477 38.518 38.487 -0.744 0.000 1.069 291 N HN 0.150 nan 8.380 nan 0.000 0.460 292 P HA -0.013 nan 4.420 nan 0.000 0.261 292 P C -0.512 176.693 177.300 -0.158 0.000 1.173 292 P CA 0.283 63.248 63.100 -0.225 0.000 0.760 292 P CB 0.436 32.042 31.700 -0.156 0.000 0.783 293 S N 5.486 121.116 115.700 -0.117 0.000 2.606 293 S HA 0.103 4.581 4.470 0.012 0.000 0.257 293 S C -0.863 173.700 174.600 -0.062 0.000 1.327 293 S CA -0.768 57.383 58.200 -0.083 0.000 0.984 293 S CB -0.325 62.835 63.200 -0.066 0.000 0.941 293 S HN 0.485 nan 8.310 nan 0.000 0.576 294 P HA -0.193 nan 4.420 nan 0.000 0.210 294 P C 0.623 177.905 177.300 -0.030 0.000 1.185 294 P CA 1.445 64.524 63.100 -0.035 0.000 0.924 294 P CB -0.051 31.632 31.700 -0.028 0.000 0.786 295 D N -0.615 119.770 120.400 -0.026 0.000 2.312 295 D HA -0.106 4.541 4.640 0.012 0.000 0.211 295 D C 1.948 178.236 176.300 -0.020 0.000 0.964 295 D CA 0.573 54.561 54.000 -0.019 0.000 0.877 295 D CB -0.150 40.641 40.800 -0.014 0.000 0.924 295 D HN 0.399 nan 8.370 nan 0.000 0.515 296 E N -0.351 119.832 120.200 -0.029 0.000 2.333 296 E HA -0.114 4.244 4.350 0.012 0.000 0.198 296 E C 0.076 176.658 176.600 -0.030 0.000 1.007 296 E CA 0.351 56.732 56.400 -0.031 0.000 0.845 296 E CB 0.321 29.992 29.700 -0.047 0.000 0.766 296 E HN 0.000 nan 8.360 nan 0.000 0.507 297 L N -0.036 121.168 121.223 -0.032 0.000 2.323 297 L HA 0.443 4.790 4.340 0.012 0.000 0.265 297 L C -2.277 174.576 176.870 -0.029 0.000 1.012 297 L CA -2.481 52.339 54.840 -0.034 0.000 0.820 297 L CB 1.615 43.650 42.059 -0.040 0.000 1.334 297 L HN -0.174 nan 8.230 nan 0.000 0.427 298 P HA 0.324 nan 4.420 nan 0.000 0.282 298 P C -1.354 175.926 177.300 -0.034 0.000 1.287 298 P CA -0.686 62.392 63.100 -0.037 0.000 0.792 298 P CB 0.416 32.080 31.700 -0.059 0.000 1.163 299 Q N -0.065 119.716 119.800 -0.031 0.000 2.295 299 Q HA 0.361 4.709 4.340 0.012 0.000 0.259 299 Q C -0.924 175.056 176.000 -0.033 0.000 0.976 299 Q CA -0.212 55.575 55.803 -0.026 0.000 0.923 299 Q CB 0.568 29.294 28.738 -0.020 0.000 1.185 299 Q HN 0.140 nan 8.270 nan 0.000 0.410 300 V N 1.784 121.680 119.914 -0.031 0.000 2.540 300 V HA 0.307 4.434 4.120 0.012 0.000 0.302 300 V C 0.874 176.952 176.094 -0.026 0.000 1.035 300 V CA -0.339 61.940 62.300 -0.035 0.000 0.873 300 V CB 1.749 33.549 31.823 -0.038 0.000 0.992 300 V HN 1.021 nan 8.190 nan 0.000 0.428 301 G N 3.090 111.874 108.800 -0.025 0.000 2.430 301 G HA2 -0.054 3.914 3.960 0.012 0.000 0.216 301 G HA3 -0.054 3.914 3.960 0.012 0.000 0.216 301 G C 0.463 175.352 174.900 -0.018 0.000 1.146 301 G CA 0.231 45.320 45.100 -0.019 0.000 0.793 301 G HN 0.634 nan 8.290 nan 0.000 0.537 302 N N -0.646 118.041 118.700 -0.022 0.000 2.549 302 N HA 0.454 5.201 4.740 0.012 0.000 0.281 302 N C -1.884 173.612 175.510 -0.024 0.000 1.084 302 N CA -0.656 52.382 53.050 -0.019 0.000 0.862 302 N CB 1.483 39.960 38.487 -0.016 0.000 1.333 302 N HN 0.043 nan 8.380 nan 0.000 0.523 303 L N 2.631 123.840 121.223 -0.022 0.000 2.322 303 L HA 0.609 4.957 4.340 0.012 0.000 0.281 303 L C -0.867 175.988 176.870 -0.026 0.000 1.014 303 L CA -0.201 54.625 54.840 -0.025 0.000 0.815 303 L CB 1.783 43.830 42.059 -0.020 0.000 1.247 303 L HN 0.332 nan 8.230 nan 0.000 0.421 304 S N 4.536 120.215 115.700 -0.034 0.000 2.478 304 S HA 0.662 5.140 4.470 0.012 0.000 0.312 304 S C 0.112 174.672 174.600 -0.065 0.000 1.094 304 S CA -0.463 57.706 58.200 -0.051 0.000 1.081 304 S CB 0.811 63.982 63.200 -0.048 0.000 1.007 304 S HN 0.735 nan 8.310 nan 0.000 0.475 305 L N 3.304 124.476 121.223 -0.085 0.000 3.259 305 L HA 0.368 4.715 4.340 0.012 0.000 0.292 305 L C 0.556 177.284 176.870 -0.236 0.000 1.219 305 L CA -0.175 54.620 54.840 -0.074 0.000 1.035 305 L CB 0.320 42.438 42.059 0.099 0.000 1.424 305 L HN 0.516 nan 8.230 nan 0.000 0.603 306 K N 1.247 121.460 120.400 -0.311 0.000 2.491 306 K HA 0.165 4.492 4.320 0.012 0.000 0.279 306 K C 1.162 177.262 176.600 -0.835 0.000 1.026 306 K CA 1.376 57.380 56.287 -0.472 0.000 1.070 306 K CB 0.320 32.586 32.500 -0.390 0.000 0.887 306 K HN 0.249 nan 8.250 nan 0.000 0.481 307 G N 2.839 111.205 108.800 -0.724 0.000 2.254 307 G HA2 -0.261 3.706 3.960 0.012 0.000 0.225 307 G HA3 -0.261 3.706 3.960 0.012 0.000 0.225 307 G C -0.241 174.437 174.900 -0.370 0.000 1.003 307 G CA 0.030 44.681 45.100 -0.748 0.000 0.622 307 G HN 0.703 nan 8.290 nan 0.000 0.507 308 N N 2.201 120.690 118.700 -0.353 0.000 2.453 308 N HA 0.437 5.184 4.740 0.012 0.000 0.253 308 N C -1.246 174.142 175.510 -0.204 0.000 1.252 308 N CA -0.641 52.303 53.050 -0.177 0.000 0.917 308 N CB 0.986 39.477 38.487 0.006 0.000 1.117 308 N HN 0.050 nan 8.380 nan 0.000 0.442 309 P HA -0.187 nan 4.420 nan 0.000 0.216 309 P C 0.960 178.250 177.300 -0.017 0.000 1.150 309 P CA 1.134 64.221 63.100 -0.022 0.000 0.843 309 P CB -0.045 31.679 31.700 0.041 0.000 0.787 310 F N -1.352 118.572 119.950 -0.045 0.000 2.333 310 F HA -0.055 4.478 4.527 0.009 0.000 0.300 310 F C 1.578 177.351 175.800 -0.045 0.000 1.083 310 F CA 1.114 59.090 58.000 -0.040 0.000 1.395 310 F CB -1.357 37.619 39.000 -0.041 0.000 1.056 310 F HN -0.170 nan 8.300 nan 0.000 0.529 311 L N 0.547 121.257 121.223 -0.854 0.000 2.202 311 L HA 0.045 4.392 4.340 0.012 0.000 0.205 311 L C 0.418 177.103 176.870 -0.309 0.000 1.083 311 L CA 0.264 54.688 54.840 -0.694 0.000 0.790 311 L CB -0.745 40.827 42.059 -0.811 0.000 0.942 311 L HN 0.174 nan 8.230 nan 0.000 0.452 312 D N -0.909 119.349 120.400 -0.236 0.000 2.455 312 D HA -0.050 4.598 4.640 0.012 0.000 0.241 312 D C 0.271 176.522 176.300 -0.082 0.000 1.138 312 D CA 0.200 54.121 54.000 -0.130 0.000 0.877 312 D CB 1.098 41.845 40.800 -0.089 0.000 1.187 312 D HN -0.126 nan 8.370 nan 0.000 0.451 313 S N 0.662 116.326 115.700 -0.061 0.000 2.474 313 S HA 0.429 4.906 4.470 0.012 0.000 0.224 313 S C 0.049 174.633 174.600 -0.026 0.000 1.209 313 S CA -0.072 58.106 58.200 -0.036 0.000 1.212 313 S CB -0.827 62.353 63.200 -0.034 0.000 1.137 313 S HN 0.658 nan 8.310 nan 0.000 0.446 314 E N 0.000 120.186 120.200 -0.023 0.000 2.725 314 E HA 0.000 4.357 4.350 0.012 0.000 0.291 314 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 314 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440