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 1sz0_1_A DATA FIRST_RESID 7 DATA SEQUENCE AEFPELcSYT WEAVDTKNNM LYKINIcGNM GVAQcGPSSA VcMHDLKTDS DATA SEQUENCE FHSVGDSLLK TASRSLLEFN TTVNcKXXXX XIQSSITFLc GKTLGTPEFV DATA SEQUENCE TATDcVHYFE WRTTAAcKKN IFKANKEVPc YAFDRELKKH DLNPLIKTSG DATA SEQUENCE AYLVDDSDPD TSLFINVcRD IEVLRASSPQ VRVcPTGAAA cLVRGDRAFD DATA SEQUENCE VGRPQEGLKL VSNDRLVLSY VKEGAGQPDF cDGHSPAVTI TFVcPSERRE DATA SEQUENCE GTIPKLTAKS NcRFEIEWVT EYAcHRDYLE SRScSLSSAQ HDVAVDLQPL DATA SEQUENCE SXXXXSDSLF YTSEADEYTY YLSIcGGSQA PIcNKKDAAV cQVKKADSTQ DATA SEQUENCE VKVAGRPQNL TLRYSDGDLT LIYFGGEEcS SGFQRMSVIN FEcNQTAGNN DATA SEQUENCE GRGAPVFTGE VDcTYFFTWD TKYAcV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.501 177.584 -0.138 0.000 1.274 7 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 7 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 8 E N -0.526 119.504 120.200 -0.283 0.000 2.613 8 E HA -0.179 4.010 4.350 -0.268 0.000 0.161 8 E C -0.938 175.384 176.600 -0.464 0.000 1.664 8 E CA 1.117 57.199 56.400 -0.531 0.000 0.661 8 E CB -2.239 27.270 29.700 -0.320 0.000 1.098 8 E HN 1.316 nan 8.360 nan 0.000 0.364 9 F N -2.356 117.489 119.950 -0.175 0.000 2.688 9 F HA -0.214 4.153 4.527 -0.268 0.000 0.276 9 F C -1.127 174.629 175.800 -0.075 0.000 1.034 9 F CA 0.077 57.967 58.000 -0.183 0.000 0.991 9 F CB -0.930 37.858 39.000 -0.353 0.000 1.119 9 F HN 0.293 nan 8.300 nan 0.000 0.837 10 P HA -0.235 nan 4.420 nan 0.000 0.216 10 P C 1.486 178.874 177.300 0.147 0.000 1.150 10 P CA 2.002 65.156 63.100 0.090 0.000 0.843 10 P CB 0.088 31.821 31.700 0.056 0.000 0.787 11 E N -0.399 119.901 120.200 0.168 0.000 2.512 11 E HA -0.039 4.150 4.350 -0.268 0.000 0.195 11 E C 1.361 178.178 176.600 0.362 0.000 1.083 11 E CA 0.590 57.132 56.400 0.236 0.000 0.873 11 E CB -0.803 29.016 29.700 0.199 0.000 0.897 11 E HN 0.344 nan 8.360 nan 0.000 0.514 12 L N -0.671 120.742 121.223 0.317 0.000 2.537 12 L HA 0.143 4.322 4.340 -0.268 0.000 0.224 12 L C 2.009 179.255 176.870 0.626 0.000 1.065 12 L CA -0.052 55.053 54.840 0.442 0.000 0.860 12 L CB 0.035 42.083 42.059 -0.017 0.000 1.086 12 L HN 0.124 nan 8.230 nan 0.000 0.482 13 c N -0.241 118.583 118.600 0.374 0.000 2.448 13 c HA -0.072 4.337 4.570 -0.268 0.000 0.280 13 c C 2.712 176.914 174.090 0.187 0.000 1.398 13 c CA 0.729 57.230 56.329 0.287 0.000 1.774 13 c CB -0.577 42.034 42.510 0.169 0.000 1.888 13 c HN 0.426 nan 8.230 nan 0.000 0.519 14 S N -0.735 115.021 115.700 0.094 0.000 2.595 14 S HA 0.048 4.357 4.470 -0.268 0.000 0.235 14 S C -0.202 173.920 174.600 -0.796 0.000 0.974 14 S CA 0.822 58.810 58.200 -0.352 0.000 0.942 14 S CB -0.294 62.602 63.200 -0.507 0.000 0.766 14 S HN 0.721 nan 8.310 nan 0.000 0.536 15 Y N -0.862 119.548 120.300 0.183 0.000 2.655 15 Y HA 0.416 4.804 4.550 -0.270 0.000 0.336 15 Y C -0.048 175.884 175.900 0.055 0.000 1.154 15 Y CA -1.341 56.747 58.100 -0.020 0.000 1.055 15 Y CB 0.964 39.192 38.460 -0.387 0.000 1.295 15 Y HN -0.326 nan 8.280 nan 0.000 0.465 16 T N 1.327 115.926 114.554 0.074 0.000 2.770 16 T HA 0.322 4.511 4.350 -0.268 0.000 0.283 16 T C -1.448 173.274 174.700 0.037 0.000 0.988 16 T CA -0.592 61.597 62.100 0.148 0.000 0.957 16 T CB 0.026 68.946 68.868 0.086 0.000 0.930 16 T HN 0.340 nan 8.240 nan 0.000 0.443 17 W N 2.222 123.598 121.300 0.127 0.000 2.429 17 W HA 0.484 4.976 4.660 -0.280 0.000 0.314 17 W C 0.444 177.011 176.519 0.080 0.000 1.062 17 W CA -1.006 56.392 57.345 0.090 0.000 1.211 17 W CB 0.509 29.990 29.460 0.036 0.000 1.305 17 W HN 0.553 nan 8.180 nan 0.000 0.476 18 E N 1.767 122.184 120.200 0.361 0.000 2.277 18 E HA 0.736 4.926 4.350 -0.268 0.000 0.274 18 E C -0.412 176.514 176.600 0.543 0.000 1.022 18 E CA -0.665 55.964 56.400 0.381 0.000 0.853 18 E CB 1.564 31.495 29.700 0.385 0.000 1.086 18 E HN 0.465 nan 8.360 nan 0.000 0.397 19 A N 1.358 124.381 122.820 0.337 0.000 2.556 19 A HA 0.681 4.840 4.320 -0.268 0.000 0.294 19 A C -0.998 176.634 177.584 0.079 0.000 1.091 19 A CA -0.725 51.503 52.037 0.318 0.000 0.704 19 A CB 1.582 20.743 19.000 0.268 0.000 1.300 19 A HN 0.412 nan 8.150 nan 0.000 0.406 20 V N -1.331 118.545 119.914 -0.063 0.000 2.925 20 V HA 0.801 4.761 4.120 -0.268 0.000 0.311 20 V C -1.262 174.783 176.094 -0.082 0.000 1.104 20 V CA -0.580 61.594 62.300 -0.210 0.000 0.954 20 V CB 2.176 33.613 31.823 -0.644 0.000 1.022 20 V HN 0.818 nan 8.190 nan 0.000 0.427 21 D N 2.106 122.380 120.400 -0.211 0.000 2.683 21 D HA 0.308 4.787 4.640 -0.268 0.000 0.309 21 D C 1.190 177.447 176.300 -0.072 0.000 1.238 21 D CA 0.158 54.019 54.000 -0.232 0.000 0.936 21 D CB 0.809 41.254 40.800 -0.592 0.000 1.001 21 D HN 0.701 nan 8.370 nan 0.000 0.505 22 T N 0.519 115.065 114.554 -0.013 0.000 2.760 22 T HA -0.229 3.960 4.350 -0.268 0.000 0.269 22 T C 1.705 176.405 174.700 0.000 0.000 1.047 22 T CA 1.195 63.284 62.100 -0.018 0.000 1.139 22 T CB 0.052 68.935 68.868 0.025 0.000 0.855 22 T HN 0.347 nan 8.240 nan 0.000 0.471 23 K N 0.694 121.123 120.400 0.049 0.000 2.218 23 K HA -0.117 4.042 4.320 -0.268 0.000 0.205 23 K C 0.960 177.570 176.600 0.018 0.000 1.046 23 K CA 1.402 57.718 56.287 0.050 0.000 0.933 23 K CB 0.027 32.586 32.500 0.098 0.000 0.728 23 K HN 0.280 nan 8.250 nan 0.000 0.454 24 N N -0.586 118.110 118.700 -0.007 0.000 2.160 24 N HA 0.022 4.601 4.740 -0.268 0.000 0.226 24 N C -0.929 174.528 175.510 -0.089 0.000 1.256 24 N CA 0.013 53.040 53.050 -0.037 0.000 0.890 24 N CB 0.868 39.340 38.487 -0.023 0.000 1.116 24 N HN 0.162 nan 8.380 nan 0.000 0.517 25 N N 0.629 119.266 118.700 -0.105 0.000 2.758 25 N HA -0.164 4.415 4.740 -0.268 0.000 0.248 25 N C -1.257 174.114 175.510 -0.231 0.000 1.076 25 N CA 0.590 53.549 53.050 -0.152 0.000 0.696 25 N CB -0.657 37.750 38.487 -0.134 0.000 0.979 25 N HN 0.055 nan 8.380 nan 0.000 0.550 26 M N 0.797 120.238 119.600 -0.265 0.000 2.268 26 M HA 0.432 4.751 4.480 -0.268 0.000 0.344 26 M C -0.128 175.905 176.300 -0.444 0.000 1.106 26 M CA -0.665 54.393 55.300 -0.402 0.000 1.010 26 M CB 1.495 33.820 32.600 -0.458 0.000 1.649 26 M HN 0.266 nan 8.290 nan 0.000 0.443 27 L N 4.306 125.241 121.223 -0.481 0.000 2.319 27 L HA 0.520 4.699 4.340 -0.268 0.000 0.281 27 L C -1.654 175.061 176.870 -0.258 0.000 1.005 27 L CA -0.542 54.106 54.840 -0.320 0.000 0.828 27 L CB 1.049 42.953 42.059 -0.258 0.000 1.227 27 L HN 0.538 nan 8.230 nan 0.000 0.415 28 Y N 3.519 123.786 120.300 -0.055 0.000 2.361 28 Y HA 0.484 4.871 4.550 -0.272 0.000 0.332 28 Y C -0.190 175.725 175.900 0.023 0.000 1.101 28 Y CA -0.820 57.286 58.100 0.010 0.000 1.137 28 Y CB 1.265 39.755 38.460 0.050 0.000 1.207 28 Y HN 0.378 nan 8.280 nan 0.000 0.463 29 K N 3.341 123.855 120.400 0.190 0.000 2.293 29 K HA 0.532 4.691 4.320 -0.268 0.000 0.267 29 K C -1.179 175.478 176.600 0.094 0.000 1.010 29 K CA -0.095 56.278 56.287 0.144 0.000 0.875 29 K CB 0.709 33.285 32.500 0.128 0.000 1.106 29 K HN 0.563 nan 8.250 nan 0.000 0.450 30 I N 2.434 123.065 120.570 0.101 0.000 2.404 30 I HA 0.357 4.366 4.170 -0.268 0.000 0.293 30 I C -0.493 175.755 176.117 0.219 0.000 0.992 30 I CA -0.886 60.444 61.300 0.050 0.000 1.149 30 I CB 1.787 39.735 38.000 -0.087 0.000 1.315 30 I HN 0.512 nan 8.210 nan 0.000 0.446 31 N N 6.270 125.052 118.700 0.138 0.000 2.621 31 N HA 0.273 4.852 4.740 -0.268 0.000 0.271 31 N C 0.543 176.131 175.510 0.129 0.000 1.181 31 N CA -0.406 52.774 53.050 0.218 0.000 0.805 31 N CB 0.897 39.475 38.487 0.152 0.000 1.351 31 N HN 0.406 nan 8.380 nan 0.000 0.539 32 I N 0.638 121.348 120.570 0.235 0.000 2.300 32 I HA -0.261 3.748 4.170 -0.268 0.000 0.252 32 I C 1.474 177.723 176.117 0.220 0.000 1.119 32 I CA 0.988 62.444 61.300 0.261 0.000 1.384 32 I CB -1.168 37.044 38.000 0.353 0.000 1.062 32 I HN 0.580 nan 8.210 nan 0.000 0.426 33 c N 0.507 119.210 118.600 0.172 0.000 2.791 33 c HA 0.409 4.818 4.570 -0.268 0.000 0.270 33 c C 2.105 176.251 174.090 0.093 0.000 1.257 33 c CA 0.370 56.776 56.329 0.130 0.000 1.699 33 c CB -0.867 41.707 42.510 0.107 0.000 1.904 33 c HN 0.768 nan 8.230 nan 0.000 0.603 34 G N 1.844 110.686 108.800 0.069 0.000 2.270 34 G HA2 -0.276 3.523 3.960 -0.268 0.000 0.268 34 G HA3 -0.276 3.523 3.960 -0.268 0.000 0.268 34 G C 0.174 175.093 174.900 0.032 0.000 0.982 34 G CA 0.431 45.552 45.100 0.035 0.000 0.628 34 G HN 0.597 nan 8.290 nan 0.000 0.544 35 N N 1.128 119.853 118.700 0.041 0.000 3.050 35 N HA 0.337 4.917 4.740 -0.268 0.000 0.289 35 N C 1.746 177.269 175.510 0.021 0.000 1.209 35 N CA 0.925 53.990 53.050 0.025 0.000 1.154 35 N CB 0.065 38.565 38.487 0.022 0.000 1.444 35 N HN 0.814 nan 8.380 nan 0.000 0.529 36 M N -2.522 117.086 119.600 0.015 0.000 2.730 36 M HA 0.295 4.614 4.480 -0.268 0.000 0.258 36 M C 1.351 177.643 176.300 -0.012 0.000 1.279 36 M CA 0.905 56.212 55.300 0.012 0.000 1.183 36 M CB 0.404 33.018 32.600 0.023 0.000 1.291 36 M HN 0.189 nan 8.290 nan 0.000 0.518 37 G N 1.414 110.201 108.800 -0.022 0.000 2.579 37 G HA2 -0.305 3.494 3.960 -0.268 0.000 0.222 37 G HA3 -0.305 3.494 3.960 -0.268 0.000 0.222 37 G C 0.324 175.184 174.900 -0.068 0.000 1.201 37 G CA 0.309 45.385 45.100 -0.040 0.000 0.710 37 G HN 1.154 nan 8.290 nan 0.000 0.516 38 V N 1.055 120.924 119.914 -0.075 0.000 2.707 38 V HA 0.394 4.353 4.120 -0.268 0.000 0.291 38 V C 1.275 177.263 176.094 -0.177 0.000 1.002 38 V CA 0.540 62.762 62.300 -0.130 0.000 1.200 38 V CB -0.871 30.884 31.823 -0.112 0.000 0.854 38 V HN 2.112 nan 8.190 nan 0.000 0.462 39 A N 4.330 127.024 122.820 -0.210 0.000 2.206 39 A HA 0.268 4.428 4.320 -0.268 0.000 0.286 39 A C 1.403 178.789 177.584 -0.330 0.000 1.334 39 A CA 0.955 52.860 52.037 -0.220 0.000 0.843 39 A CB -0.322 18.558 19.000 -0.200 0.000 1.169 39 A HN 1.437 nan 8.150 nan 0.000 0.511 40 Q N -3.980 115.638 119.800 -0.303 0.000 2.324 40 Q HA -0.251 3.928 4.340 -0.268 0.000 0.200 40 Q C 0.977 176.877 176.000 -0.167 0.000 0.645 40 Q CA 1.767 57.375 55.803 -0.326 0.000 1.377 40 Q CB -2.456 25.793 28.738 -0.815 0.000 1.486 40 Q HN 1.365 nan 8.270 nan 0.000 0.796 41 c N -4.291 114.234 118.600 -0.126 0.000 4.665 41 c HA 0.644 5.053 4.570 -0.268 0.000 0.452 41 c C 1.061 175.130 174.090 -0.035 0.000 1.647 41 c CA 0.485 56.785 56.329 -0.048 0.000 2.146 41 c CB 0.632 43.140 42.510 -0.003 0.000 3.201 41 c HN 1.032 nan 8.230 nan 0.000 0.626 42 G N 1.591 110.359 108.800 -0.055 0.000 2.587 42 G HA2 0.167 3.966 3.960 -0.268 0.000 0.686 42 G HA3 0.167 3.966 3.960 -0.268 0.000 0.686 42 G C -2.513 172.370 174.900 -0.028 0.000 1.236 42 G CA -0.097 44.982 45.100 -0.034 0.000 0.820 42 G HN -0.027 nan 8.290 nan 0.000 0.645 43 P HA 0.053 nan 4.420 nan 0.000 0.222 43 P C 1.846 179.147 177.300 0.002 0.000 1.153 43 P CA 1.823 64.915 63.100 -0.012 0.000 0.798 43 P CB 0.178 31.872 31.700 -0.010 0.000 0.796 44 S N -2.671 113.034 115.700 0.009 0.000 2.548 44 S HA 0.107 4.416 4.470 -0.268 0.000 0.215 44 S C 1.074 175.686 174.600 0.020 0.000 0.976 44 S CA -0.283 57.931 58.200 0.024 0.000 0.908 44 S CB -0.782 62.440 63.200 0.035 0.000 0.781 44 S HN -0.040 nan 8.310 nan 0.000 0.519 45 S N 1.148 116.851 115.700 0.005 0.000 2.516 45 S HA 0.550 4.859 4.470 -0.268 0.000 0.282 45 S C 1.087 175.659 174.600 -0.047 0.000 1.286 45 S CA 0.050 58.245 58.200 -0.009 0.000 1.066 45 S CB 0.709 63.907 63.200 -0.002 0.000 0.884 45 S HN 0.566 nan 8.310 nan 0.000 0.491 46 A N 4.917 127.658 122.820 -0.132 0.000 1.997 46 A HA 0.362 4.521 4.320 -0.268 0.000 0.212 46 A C 0.269 177.698 177.584 -0.258 0.000 1.178 46 A CA 0.287 52.157 52.037 -0.278 0.000 0.698 46 A CB 0.308 18.872 19.000 -0.728 0.000 0.842 46 A HN 0.722 nan 8.150 nan 0.000 0.458 47 V N 0.060 119.858 119.914 -0.193 0.000 2.419 47 V HA 0.295 4.255 4.120 -0.268 0.000 0.287 47 V C -0.759 175.351 176.094 0.026 0.000 1.017 47 V CA -1.014 61.233 62.300 -0.088 0.000 0.844 47 V CB 0.553 32.324 31.823 -0.086 0.000 1.011 47 V HN 0.350 nan 8.190 nan 0.000 0.429 48 c N 7.161 125.802 118.600 0.068 0.000 2.295 48 c HA 0.740 5.150 4.570 -0.268 0.000 0.331 48 c C 0.211 174.370 174.090 0.115 0.000 1.280 48 c CA -0.508 55.879 56.329 0.096 0.000 1.746 48 c CB 0.500 43.067 42.510 0.096 0.000 2.328 48 c HN 0.991 nan 8.230 nan 0.000 0.521 49 M N 7.084 126.721 119.600 0.060 0.000 2.055 49 M HA 0.304 4.624 4.480 -0.268 0.000 0.346 49 M C -0.351 175.896 176.300 -0.088 0.000 1.074 49 M CA -0.139 55.077 55.300 -0.141 0.000 1.009 49 M CB 0.001 32.445 32.600 -0.261 0.000 1.423 49 M HN 0.934 nan 8.290 nan 0.000 0.410 50 H N 4.140 123.033 119.070 -0.294 0.000 2.878 50 H HA 0.080 4.503 4.556 -0.222 0.000 0.290 50 H C -0.951 174.081 175.328 -0.494 0.000 1.065 50 H CA -0.401 55.297 56.048 -0.583 0.000 1.477 50 H CB 0.661 30.049 29.762 -0.623 0.000 1.484 50 H HN 0.642 nan 8.280 nan 0.000 0.504 51 D N 6.217 126.497 120.400 -0.200 0.000 2.380 51 D HA 0.002 4.482 4.640 -0.268 0.000 0.230 51 D C 1.140 177.245 176.300 -0.326 0.000 1.154 51 D CA -0.226 53.636 54.000 -0.230 0.000 0.859 51 D CB 0.831 41.583 40.800 -0.080 0.000 1.045 51 D HN 0.701 nan 8.370 nan 0.000 0.495 52 L N 3.947 124.882 121.223 -0.481 0.000 2.217 52 L HA -0.145 4.034 4.340 -0.268 0.000 0.211 52 L C 2.425 179.162 176.870 -0.221 0.000 1.107 52 L CA 0.740 55.304 54.840 -0.459 0.000 0.783 52 L CB -0.333 41.461 42.059 -0.440 0.000 0.919 52 L HN 0.402 nan 8.230 nan 0.000 0.442 53 K N -0.020 120.279 120.400 -0.168 0.000 2.365 53 K HA -0.084 4.075 4.320 -0.268 0.000 0.199 53 K C 1.592 178.153 176.600 -0.065 0.000 1.045 53 K CA 1.599 57.825 56.287 -0.102 0.000 0.962 53 K CB -0.239 32.208 32.500 -0.087 0.000 0.759 53 K HN 0.337 nan 8.250 nan 0.000 0.469 54 T N -2.862 111.657 114.554 -0.058 0.000 2.986 54 T HA 0.017 4.206 4.350 -0.268 0.000 0.264 54 T C 0.154 174.857 174.700 0.006 0.000 0.964 54 T CA 0.141 62.233 62.100 -0.014 0.000 0.895 54 T CB 0.038 68.911 68.868 0.009 0.000 1.163 54 T HN 0.244 nan 8.240 nan 0.000 0.517 55 D N 1.692 122.084 120.400 -0.013 0.000 2.739 55 D HA -0.143 4.336 4.640 -0.268 0.000 0.240 55 D C -0.267 176.055 176.300 0.037 0.000 1.114 55 D CA 1.043 55.078 54.000 0.057 0.000 0.695 55 D CB -1.393 39.454 40.800 0.078 0.000 1.078 55 D HN 0.835 nan 8.370 nan 0.000 0.434 56 S N -0.682 115.002 115.700 -0.027 0.000 2.599 56 S HA 0.853 5.162 4.470 -0.268 0.000 0.287 56 S C -0.532 173.954 174.600 -0.190 0.000 1.105 56 S CA -0.937 57.265 58.200 0.004 0.000 0.899 56 S CB 1.794 65.097 63.200 0.171 0.000 1.100 56 S HN 0.054 nan 8.310 nan 0.000 0.482 57 F N 0.404 120.210 119.950 -0.240 0.000 2.508 57 F HA 0.637 5.020 4.527 -0.241 0.000 0.325 57 F C -0.077 175.414 175.800 -0.516 0.000 1.090 57 F CA -0.528 57.338 58.000 -0.223 0.000 0.945 57 F CB 1.753 40.610 39.000 -0.238 0.000 1.156 57 F HN 0.680 nan 8.300 nan 0.000 0.463 58 H N -0.856 118.288 119.070 0.123 0.000 2.966 58 H HA 0.348 4.739 4.556 -0.276 0.000 0.347 58 H C -0.677 174.678 175.328 0.045 0.000 1.048 58 H CA -0.871 55.218 56.048 0.068 0.000 1.295 58 H CB 1.919 31.704 29.762 0.039 0.000 1.744 58 H HN 0.532 nan 8.280 nan 0.000 0.513 59 S N 1.508 117.285 115.700 0.129 0.000 2.531 59 S HA 0.177 4.486 4.470 -0.268 0.000 0.279 59 S C 1.064 175.713 174.600 0.082 0.000 1.305 59 S CA -0.236 58.014 58.200 0.084 0.000 1.058 59 S CB 0.166 63.400 63.200 0.058 0.000 0.899 59 S HN 0.607 nan 8.310 nan 0.000 0.493 60 V N 2.274 122.218 119.914 0.049 0.000 3.427 60 V HA 0.675 4.635 4.120 -0.268 0.000 0.305 60 V C 0.566 176.716 176.094 0.094 0.000 1.412 60 V CA 0.315 62.635 62.300 0.034 0.000 1.086 60 V CB -0.176 31.545 31.823 -0.169 0.000 0.964 60 V HN 0.893 nan 8.190 nan 0.000 0.439 61 G N -0.108 108.739 108.800 0.079 0.000 2.715 61 G HA2 0.389 4.188 3.960 -0.268 0.000 0.297 61 G HA3 0.389 4.188 3.960 -0.268 0.000 0.297 61 G C -2.237 172.701 174.900 0.062 0.000 1.386 61 G CA -0.351 44.817 45.100 0.114 0.000 1.157 61 G HN 0.093 nan 8.290 nan 0.000 0.585 62 D N 1.767 122.258 120.400 0.152 0.000 2.198 62 D HA 0.299 4.778 4.640 -0.268 0.000 0.245 62 D C 1.753 178.189 176.300 0.226 0.000 1.079 62 D CA 0.080 54.155 54.000 0.127 0.000 0.854 62 D CB 1.978 42.847 40.800 0.116 0.000 1.148 62 D HN 0.317 nan 8.370 nan 0.000 0.456 63 S N 3.584 119.372 115.700 0.146 0.000 2.419 63 S HA -0.173 4.136 4.470 -0.268 0.000 0.235 63 S C 2.018 176.770 174.600 0.254 0.000 1.019 63 S CA 0.661 59.005 58.200 0.239 0.000 0.982 63 S CB -0.226 63.045 63.200 0.120 0.000 0.789 63 S HN 0.620 nan 8.310 nan 0.000 0.490 64 L N -0.293 121.029 121.223 0.166 0.000 2.095 64 L HA 0.145 4.324 4.340 -0.268 0.000 0.204 64 L C 0.640 177.577 176.870 0.111 0.000 1.080 64 L CA 0.505 55.415 54.840 0.116 0.000 0.759 64 L CB -0.480 41.626 42.059 0.079 0.000 0.914 64 L HN 0.289 nan 8.230 nan 0.000 0.439 65 L N 1.338 122.642 121.223 0.136 0.000 2.672 65 L HA 0.103 4.282 4.340 -0.268 0.000 0.238 65 L C 0.438 177.354 176.870 0.075 0.000 1.392 65 L CA 0.791 55.691 54.840 0.100 0.000 1.238 65 L CB -1.041 41.083 42.059 0.109 0.000 1.548 65 L HN 0.031 nan 8.230 nan 0.000 0.423 66 K N 0.173 120.585 120.400 0.019 0.000 2.185 66 K HA 0.485 4.644 4.320 -0.268 0.000 0.269 66 K C -0.682 175.819 176.600 -0.165 0.000 0.987 66 K CA -0.297 55.889 56.287 -0.168 0.000 0.865 66 K CB 0.976 33.394 32.500 -0.135 0.000 1.090 66 K HN 0.101 nan 8.250 nan 0.000 0.450 67 T N 2.418 116.835 114.554 -0.228 0.000 2.791 67 T HA 0.492 4.681 4.350 -0.268 0.000 0.288 67 T C -1.161 173.439 174.700 -0.166 0.000 0.999 67 T CA -0.567 61.447 62.100 -0.142 0.000 0.952 67 T CB 1.384 70.199 68.868 -0.089 0.000 0.938 67 T HN 0.651 nan 8.240 nan 0.000 0.444 68 A N 2.933 125.674 122.820 -0.132 0.000 2.330 68 A HA 0.858 5.017 4.320 -0.268 0.000 0.327 68 A C 0.330 177.867 177.584 -0.079 0.000 1.155 68 A CA -0.677 51.283 52.037 -0.128 0.000 0.803 68 A CB 1.004 19.898 19.000 -0.177 0.000 1.208 68 A HN 0.824 nan 8.150 nan 0.000 0.477 69 S N 1.493 117.169 115.700 -0.041 0.000 2.806 69 S HA 0.584 4.894 4.470 -0.268 0.000 0.315 69 S C 1.011 175.615 174.600 0.007 0.000 1.127 69 S CA -0.478 57.718 58.200 -0.006 0.000 0.918 69 S CB 1.115 64.333 63.200 0.031 0.000 1.240 69 S HN 0.616 nan 8.310 nan 0.000 0.552 70 R N 0.937 121.456 120.500 0.032 0.000 2.094 70 R HA 0.061 4.240 4.340 -0.268 0.000 0.239 70 R C 1.384 177.763 176.300 0.131 0.000 1.137 70 R CA 2.439 58.572 56.100 0.055 0.000 0.943 70 R CB -1.104 29.231 30.300 0.059 0.000 0.850 70 R HN 0.688 nan 8.270 nan 0.000 0.433 71 S N -0.933 114.865 115.700 0.165 0.000 2.754 71 S HA 0.324 4.633 4.470 -0.268 0.000 0.247 71 S C -0.820 173.982 174.600 0.336 0.000 1.031 71 S CA -0.596 57.758 58.200 0.257 0.000 1.014 71 S CB 0.583 63.900 63.200 0.196 0.000 0.918 71 S HN 0.168 nan 8.310 nan 0.000 0.519 72 L N 1.321 122.711 121.223 0.278 0.000 2.464 72 L HA 0.625 4.804 4.340 -0.268 0.000 0.266 72 L C -1.808 175.195 176.870 0.222 0.000 0.965 72 L CA -0.522 54.491 54.840 0.289 0.000 0.833 72 L CB 1.406 43.569 42.059 0.174 0.000 1.296 72 L HN 0.093 nan 8.230 nan 0.000 0.405 73 L N 4.456 125.864 121.223 0.309 0.000 2.362 73 L HA 0.617 4.796 4.340 -0.268 0.000 0.275 73 L C -0.696 176.150 176.870 -0.039 0.000 0.998 73 L CA -0.507 54.391 54.840 0.096 0.000 0.820 73 L CB 2.076 44.328 42.059 0.321 0.000 1.270 73 L HN 0.673 nan 8.230 nan 0.000 0.415 74 E N 3.056 123.058 120.200 -0.329 0.000 2.266 74 E HA 0.588 4.777 4.350 -0.268 0.000 0.268 74 E C -1.695 174.583 176.600 -0.536 0.000 0.879 74 E CA -0.591 55.669 56.400 -0.234 0.000 0.762 74 E CB 2.719 32.371 29.700 -0.080 0.000 1.199 74 E HN 0.233 nan 8.360 nan 0.000 0.422 75 F N 1.180 121.184 119.950 0.090 0.000 2.536 75 F HA 0.360 4.728 4.527 -0.264 0.000 0.322 75 F C 0.141 175.985 175.800 0.074 0.000 1.144 75 F CA -0.681 57.369 58.000 0.083 0.000 0.924 75 F CB 1.461 40.519 39.000 0.097 0.000 1.181 75 F HN 0.264 nan 8.300 nan 0.000 0.438 76 N N 0.686 119.509 118.700 0.205 0.000 2.472 76 N HA 0.653 5.232 4.740 -0.268 0.000 0.289 76 N C -0.375 175.225 175.510 0.149 0.000 1.156 76 N CA -0.630 52.509 53.050 0.149 0.000 0.940 76 N CB 2.010 40.554 38.487 0.095 0.000 1.200 76 N HN 0.681 nan 8.380 nan 0.000 0.511 77 T N -3.261 111.368 114.554 0.124 0.000 2.804 77 T HA 0.272 4.461 4.350 -0.268 0.000 0.272 77 T C 1.295 176.046 174.700 0.085 0.000 0.986 77 T CA -0.469 61.695 62.100 0.107 0.000 0.999 77 T CB 1.093 70.025 68.868 0.106 0.000 1.307 77 T HN 0.550 nan 8.240 nan 0.000 0.586 78 T N -1.627 112.972 114.554 0.075 0.000 2.976 78 T HA 0.171 4.360 4.350 -0.268 0.000 0.257 78 T C 1.171 175.909 174.700 0.063 0.000 1.051 78 T CA 0.239 62.377 62.100 0.063 0.000 1.141 78 T CB -0.624 68.277 68.868 0.054 0.000 0.881 78 T HN 0.469 nan 8.240 nan 0.000 0.461 79 V N 3.696 123.653 119.914 0.071 0.000 3.484 79 V HA 0.293 4.253 4.120 -0.268 0.000 0.304 79 V C -0.183 175.954 176.094 0.071 0.000 1.116 79 V CA -0.156 62.187 62.300 0.071 0.000 1.187 79 V CB -0.211 31.662 31.823 0.083 0.000 1.062 79 V HN 0.985 nan 8.190 nan 0.000 0.489 80 N N -0.314 118.426 118.700 0.065 0.000 3.429 80 N HA 0.239 4.818 4.740 -0.268 0.000 0.221 80 N C -0.935 174.607 175.510 0.055 0.000 1.195 80 N CA -0.524 52.564 53.050 0.063 0.000 0.938 80 N CB -0.416 38.104 38.487 0.056 0.000 1.609 80 N HN 0.538 nan 8.380 nan 0.000 0.704 81 c N 1.237 119.872 118.600 0.058 0.000 2.894 81 c HA 0.326 4.735 4.570 -0.268 0.000 0.266 81 c C 1.360 175.474 174.090 0.041 0.000 1.773 81 c CA -0.188 56.169 56.329 0.047 0.000 1.953 81 c CB -0.350 42.190 42.510 0.049 0.000 1.978 81 c HN 0.924 nan 8.230 nan 0.000 0.615 89 Q N 3.495 123.411 119.800 0.192 0.000 2.626 89 Q HA 0.822 5.001 4.340 -0.268 0.000 0.300 89 Q C -1.636 174.491 176.000 0.212 0.000 0.988 89 Q CA -1.001 54.908 55.803 0.178 0.000 0.761 89 Q CB 2.793 31.605 28.738 0.123 0.000 1.494 89 Q HN 0.452 nan 8.270 nan 0.000 0.439 90 S N 0.484 116.320 115.700 0.227 0.000 2.548 90 S HA 0.779 5.088 4.470 -0.268 0.000 0.286 90 S C -1.450 173.290 174.600 0.235 0.000 1.098 90 S CA -0.604 57.759 58.200 0.271 0.000 0.930 90 S CB 1.882 65.305 63.200 0.372 0.000 1.070 90 S HN 0.684 nan 8.310 nan 0.000 0.480 91 S N 1.491 117.283 115.700 0.153 0.000 2.575 91 S HA 0.729 5.038 4.470 -0.268 0.000 0.278 91 S C -1.140 173.631 174.600 0.285 0.000 1.139 91 S CA -0.739 57.541 58.200 0.133 0.000 0.954 91 S CB 0.512 63.648 63.200 -0.107 0.000 1.054 91 S HN 0.576 nan 8.310 nan 0.000 0.483 92 I N 2.650 123.427 120.570 0.344 0.000 2.410 92 I HA 0.317 4.326 4.170 -0.268 0.000 0.286 92 I C -0.278 175.956 176.117 0.195 0.000 1.009 92 I CA -0.496 60.974 61.300 0.283 0.000 1.111 92 I CB 2.174 40.358 38.000 0.306 0.000 1.262 92 I HN 0.588 nan 8.210 nan 0.000 0.443 93 T N 6.149 120.755 114.554 0.087 0.000 2.780 93 T HA 0.465 4.654 4.350 -0.268 0.000 0.294 93 T C -0.505 174.143 174.700 -0.087 0.000 0.949 93 T CA 0.040 62.204 62.100 0.106 0.000 1.074 93 T CB 0.263 69.193 68.868 0.104 0.000 0.910 93 T HN 0.108 nan 8.240 nan 0.000 0.501 94 F N 3.109 123.100 119.950 0.070 0.000 2.436 94 F HA 0.612 4.982 4.527 -0.263 0.000 0.340 94 F C 0.025 175.800 175.800 -0.041 0.000 1.113 94 F CA -0.997 56.969 58.000 -0.057 0.000 1.022 94 F CB 1.097 39.955 39.000 -0.238 0.000 1.128 94 F HN 0.220 nan 8.300 nan 0.000 0.466 95 L N 3.096 124.360 121.223 0.068 0.000 2.408 95 L HA 0.407 4.586 4.340 -0.268 0.000 0.268 95 L C -0.542 176.347 176.870 0.032 0.000 0.986 95 L CA -0.954 53.916 54.840 0.050 0.000 0.820 95 L CB 1.999 44.069 42.059 0.018 0.000 1.303 95 L HN 0.687 nan 8.230 nan 0.000 0.411 96 c N 2.440 121.081 118.600 0.069 0.000 2.538 96 c HA 0.532 4.941 4.570 -0.268 0.000 0.408 96 c C 0.928 175.100 174.090 0.138 0.000 1.421 96 c CA 0.315 56.709 56.329 0.109 0.000 1.642 96 c CB -1.211 41.418 42.510 0.198 0.000 2.553 96 c HN 0.908 nan 8.230 nan 0.000 0.604 97 G N 4.214 113.061 108.800 0.078 0.000 2.733 97 G HA2 0.476 4.275 3.960 -0.268 0.000 0.288 97 G HA3 0.476 4.275 3.960 -0.268 0.000 0.288 97 G C -0.355 174.477 174.900 -0.113 0.000 1.373 97 G CA -0.557 44.592 45.100 0.081 0.000 0.895 97 G HN 0.742 nan 8.290 nan 0.000 0.479 98 K N -0.633 119.672 120.400 -0.159 0.000 2.358 98 K HA 0.222 4.381 4.320 -0.268 0.000 0.197 98 K C 0.396 176.955 176.600 -0.069 0.000 1.025 98 K CA 0.341 56.459 56.287 -0.282 0.000 1.104 98 K CB 0.632 32.886 32.500 -0.410 0.000 0.855 98 K HN 0.638 nan 8.250 nan 0.000 0.531 99 T N -4.058 110.493 114.554 -0.004 0.000 2.816 99 T HA 0.291 4.480 4.350 -0.268 0.000 0.299 99 T C 0.797 175.554 174.700 0.097 0.000 1.230 99 T CA -0.891 61.244 62.100 0.058 0.000 1.007 99 T CB 0.925 69.828 68.868 0.058 0.000 1.289 99 T HN -0.154 nan 8.240 nan 0.000 0.508 100 L N 1.028 122.352 121.223 0.168 0.000 2.191 100 L HA 0.189 4.368 4.340 -0.268 0.000 0.212 100 L C 1.961 179.024 176.870 0.323 0.000 1.103 100 L CA 1.557 56.536 54.840 0.231 0.000 0.769 100 L CB -1.414 40.900 42.059 0.424 0.000 0.908 100 L HN 1.244 nan 8.230 nan 0.000 0.438 101 G N 0.263 109.238 108.800 0.292 0.000 2.575 101 G HA2 -0.327 3.472 3.960 -0.268 0.000 0.267 101 G HA3 -0.327 3.472 3.960 -0.268 0.000 0.267 101 G C 0.037 175.095 174.900 0.263 0.000 1.264 101 G CA 0.109 45.355 45.100 0.244 0.000 0.935 101 G HN 0.464 nan 8.290 nan 0.000 0.568 102 T N -1.666 112.829 114.554 -0.098 0.000 2.923 102 T HA 0.711 4.900 4.350 -0.268 0.000 0.311 102 T C -3.232 170.826 174.700 -1.069 0.000 1.183 102 T CA -0.618 61.112 62.100 -0.616 0.000 1.020 102 T CB 3.161 71.435 68.868 -0.990 0.000 1.165 102 T HN 0.788 nan 8.240 nan 0.000 0.482 103 P HA 0.294 nan 4.420 nan 0.000 0.279 103 P C -0.587 176.509 177.300 -0.339 0.000 1.318 103 P CA -0.124 62.315 63.100 -1.102 0.000 0.819 103 P CB 0.516 31.474 31.700 -1.237 0.000 0.927 104 E N 3.123 123.233 120.200 -0.150 0.000 2.229 104 E HA 0.161 4.351 4.350 -0.268 0.000 0.283 104 E C -0.232 176.484 176.600 0.194 0.000 1.030 104 E CA -0.738 55.680 56.400 0.031 0.000 0.836 104 E CB 0.562 30.244 29.700 -0.029 0.000 1.068 104 E HN 0.375 nan 8.360 nan 0.000 0.401 105 F N 4.057 124.087 119.950 0.133 0.000 2.538 105 F HA -0.012 4.405 4.527 -0.183 0.000 0.371 105 F C 1.066 176.803 175.800 -0.105 0.000 1.087 105 F CA -0.115 57.855 58.000 -0.051 0.000 1.250 105 F CB 0.638 39.612 39.000 -0.043 0.000 1.110 105 F HN 0.201 nan 8.300 nan 0.000 0.570 106 V N 2.046 121.401 119.914 -0.933 0.000 3.048 106 V HA 0.361 4.320 4.120 -0.268 0.000 0.241 106 V C 0.326 175.809 176.094 -1.018 0.000 1.129 106 V CA 1.139 63.013 62.300 -0.711 0.000 1.128 106 V CB 0.076 31.678 31.823 -0.369 0.000 0.849 106 V HN 0.967 nan 8.190 nan 0.000 0.475 107 T N -1.047 112.634 114.554 -1.454 0.000 2.737 107 T HA 0.594 4.783 4.350 -0.268 0.000 0.312 107 T C -1.881 172.613 174.700 -0.344 0.000 1.857 107 T CA 0.123 61.689 62.100 -0.891 0.000 0.999 107 T CB 0.830 69.443 68.868 -0.426 0.000 1.854 107 T HN 1.547 nan 8.240 nan 0.000 0.513 108 A N 1.832 124.677 122.820 0.041 0.000 2.393 108 A HA 0.863 5.022 4.320 -0.268 0.000 0.306 108 A C 0.481 178.066 177.584 0.002 0.000 1.050 108 A CA 0.132 52.200 52.037 0.052 0.000 0.724 108 A CB 1.535 20.515 19.000 -0.032 0.000 1.248 108 A HN 1.360 nan 8.150 nan 0.000 0.424 109 T N -1.269 113.309 114.554 0.041 0.000 2.923 109 T HA 0.345 4.534 4.350 -0.268 0.000 0.282 109 T C -0.202 174.501 174.700 0.005 0.000 1.137 109 T CA -0.341 61.783 62.100 0.040 0.000 0.958 109 T CB 0.111 69.054 68.868 0.125 0.000 1.961 109 T HN 0.455 nan 8.240 nan 0.000 0.586 110 D N 1.142 121.561 120.400 0.032 0.000 2.606 110 D HA 0.180 4.659 4.640 -0.268 0.000 0.234 110 D C 0.168 176.495 176.300 0.044 0.000 1.140 110 D CA 0.304 54.322 54.000 0.030 0.000 1.182 110 D CB -1.371 39.450 40.800 0.036 0.000 1.130 110 D HN 0.724 nan 8.370 nan 0.000 0.485 111 c N 0.442 119.058 118.600 0.027 0.000 4.588 111 c HA -0.145 4.264 4.570 -0.268 0.000 0.295 111 c C 0.246 174.422 174.090 0.143 0.000 1.316 111 c CA -0.463 55.924 56.329 0.097 0.000 2.041 111 c CB -2.646 39.929 42.510 0.109 0.000 1.224 111 c HN 0.419 nan 8.230 nan 0.000 0.779 112 V N 0.595 120.532 119.914 0.039 0.000 2.532 112 V HA 0.411 4.371 4.120 -0.268 0.000 0.294 112 V C -0.331 175.744 176.094 -0.032 0.000 1.036 112 V CA -0.376 61.976 62.300 0.086 0.000 0.876 112 V CB 1.510 33.369 31.823 0.059 0.000 1.012 112 V HN 0.454 nan 8.190 nan 0.000 0.432 113 H N 4.168 123.244 119.070 0.010 0.000 2.552 113 H HA 0.617 5.004 4.556 -0.282 0.000 0.311 113 H C -0.894 174.264 175.328 -0.283 0.000 1.071 113 H CA -0.476 55.566 56.048 -0.010 0.000 1.307 113 H CB 0.458 30.296 29.762 0.126 0.000 1.416 113 H HN 0.528 nan 8.280 nan 0.000 0.464 114 Y N 2.386 122.524 120.300 -0.269 0.000 2.352 114 Y HA 0.470 4.855 4.550 -0.274 0.000 0.326 114 Y C -0.427 175.049 175.900 -0.706 0.000 1.166 114 Y CA -0.540 57.377 58.100 -0.306 0.000 1.182 114 Y CB 0.866 39.176 38.460 -0.251 0.000 1.216 114 Y HN 0.476 nan 8.280 nan 0.000 0.474 115 F N 0.116 120.120 119.950 0.090 0.000 2.631 115 F HA 0.403 4.752 4.527 -0.295 0.000 0.308 115 F C -0.562 175.217 175.800 -0.035 0.000 1.097 115 F CA -1.184 56.815 58.000 -0.001 0.000 0.952 115 F CB 2.166 41.153 39.000 -0.022 0.000 1.307 115 F HN 0.335 nan 8.300 nan 0.000 0.450 116 E N 1.376 121.640 120.200 0.108 0.000 2.234 116 E HA 0.291 4.480 4.350 -0.268 0.000 0.266 116 E C -2.112 174.482 176.600 -0.010 0.000 0.877 116 E CA -0.682 55.727 56.400 0.015 0.000 0.758 116 E CB 1.699 31.398 29.700 -0.003 0.000 1.170 116 E HN 0.581 nan 8.360 nan 0.000 0.415 117 W N 5.904 126.993 121.300 -0.352 0.000 2.521 117 W HA 0.374 4.886 4.660 -0.246 0.000 0.310 117 W C -1.132 175.202 176.519 -0.308 0.000 1.000 117 W CA -1.098 56.000 57.345 -0.411 0.000 1.353 117 W CB 0.851 29.875 29.460 -0.728 0.000 1.276 117 W HN 0.540 nan 8.180 nan 0.000 0.417 118 R N 3.373 123.972 120.500 0.166 0.000 2.210 118 R HA 0.415 4.594 4.340 -0.268 0.000 0.338 118 R C 0.170 176.519 176.300 0.082 0.000 1.062 118 R CA 0.156 56.287 56.100 0.051 0.000 0.902 118 R CB 1.423 31.711 30.300 -0.019 0.000 1.050 118 R HN 0.272 nan 8.270 nan 0.000 0.461 119 T N -0.386 114.127 114.554 -0.068 0.000 2.868 119 T HA 0.122 4.311 4.350 -0.268 0.000 0.306 119 T C 1.312 175.949 174.700 -0.106 0.000 1.224 119 T CA -0.568 61.448 62.100 -0.140 0.000 1.012 119 T CB 1.604 70.142 68.868 -0.551 0.000 1.221 119 T HN 0.633 nan 8.240 nan 0.000 0.499 120 T N 0.585 115.110 114.554 -0.049 0.000 2.915 120 T HA 0.092 4.281 4.350 -0.268 0.000 0.269 120 T C 2.114 176.816 174.700 0.003 0.000 1.071 120 T CA 1.093 63.206 62.100 0.021 0.000 1.132 120 T CB -0.531 68.386 68.868 0.080 0.000 0.878 120 T HN 0.726 nan 8.240 nan 0.000 0.479 121 A N 1.077 123.832 122.820 -0.108 0.000 2.216 121 A HA 0.566 4.726 4.320 -0.268 0.000 0.214 121 A C 2.223 179.718 177.584 -0.148 0.000 1.160 121 A CA 0.987 52.958 52.037 -0.111 0.000 0.725 121 A CB -0.736 18.132 19.000 -0.219 0.000 0.784 121 A HN 0.770 nan 8.150 nan 0.000 0.472 122 A N -1.710 120.987 122.820 -0.206 0.000 2.564 122 A HA 0.415 4.574 4.320 -0.268 0.000 0.279 122 A C 0.338 177.963 177.584 0.069 0.000 1.232 122 A CA -0.186 51.778 52.037 -0.122 0.000 0.950 122 A CB -0.561 18.297 19.000 -0.237 0.000 1.138 122 A HN 0.373 nan 8.150 nan 0.000 0.526 123 c N 1.057 119.722 118.600 0.109 0.000 2.435 123 c HA 0.252 4.661 4.570 -0.268 0.000 0.375 123 c C 1.782 175.966 174.090 0.157 0.000 1.281 123 c CA -0.436 56.003 56.329 0.183 0.000 1.963 123 c CB 0.511 43.203 42.510 0.303 0.000 2.490 123 c HN 0.689 nan 8.230 nan 0.000 0.557 124 K N 1.412 121.901 120.400 0.149 0.000 2.032 124 K HA -0.133 4.027 4.320 -0.268 0.000 0.209 124 K C 0.326 176.974 176.600 0.080 0.000 1.048 124 K CA 1.330 57.681 56.287 0.106 0.000 0.927 124 K CB -0.008 32.551 32.500 0.099 0.000 0.712 124 K HN 0.593 nan 8.250 nan 0.000 0.441 125 K N 2.481 122.930 120.400 0.082 0.000 2.273 125 K HA 0.121 4.280 4.320 -0.268 0.000 0.287 125 K C -0.359 176.232 176.600 -0.015 0.000 1.089 125 K CA -0.277 56.015 56.287 0.007 0.000 0.909 125 K CB 0.704 33.175 32.500 -0.048 0.000 1.123 125 K HN 0.098 nan 8.250 nan 0.000 0.473 126 N N 2.874 121.569 118.700 -0.008 0.000 2.648 126 N HA -0.107 4.472 4.740 -0.268 0.000 0.210 126 N C 0.774 176.248 175.510 -0.061 0.000 1.464 126 N CA 0.351 53.402 53.050 0.000 0.000 0.890 126 N CB -0.064 38.429 38.487 0.010 0.000 1.179 126 N HN 0.516 nan 8.380 nan 0.000 0.476 127 I N -0.900 119.557 120.570 -0.189 0.000 3.419 127 I HA 0.076 4.086 4.170 -0.268 0.000 0.286 127 I C 0.651 176.558 176.117 -0.351 0.000 1.268 127 I CA 0.434 61.545 61.300 -0.315 0.000 1.414 127 I CB -0.096 37.616 38.000 -0.481 0.000 1.074 127 I HN -0.123 nan 8.210 nan 0.000 0.457 128 F N 0.870 120.810 119.950 -0.017 0.000 2.727 128 F HA 0.304 4.672 4.527 -0.266 0.000 0.302 128 F C 1.010 176.807 175.800 -0.006 0.000 1.097 128 F CA -0.259 57.724 58.000 -0.028 0.000 1.330 128 F CB -0.487 38.487 39.000 -0.044 0.000 1.084 128 F HN -0.178 nan 8.300 nan 0.000 0.578 129 K N 0.895 121.381 120.400 0.142 0.000 2.249 129 K HA 0.561 4.720 4.320 -0.268 0.000 0.280 129 K C 0.278 176.929 176.600 0.084 0.000 1.033 129 K CA -0.384 55.969 56.287 0.110 0.000 0.946 129 K CB 1.194 33.745 32.500 0.086 0.000 1.005 129 K HN 0.030 nan 8.250 nan 0.000 0.469 130 A N 1.691 124.566 122.820 0.090 0.000 2.257 130 A HA 0.084 4.243 4.320 -0.268 0.000 0.289 130 A C 1.012 178.636 177.584 0.066 0.000 1.095 130 A CA -0.512 51.569 52.037 0.074 0.000 0.836 130 A CB 0.346 19.396 19.000 0.084 0.000 1.111 130 A HN 0.992 nan 8.150 nan 0.000 0.497 131 N N -0.760 117.969 118.700 0.049 0.000 2.309 131 N HA -0.104 4.475 4.740 -0.268 0.000 0.182 131 N C -0.200 175.348 175.510 0.064 0.000 1.018 131 N CA 1.304 54.381 53.050 0.044 0.000 0.876 131 N CB 0.014 38.516 38.487 0.025 0.000 0.972 131 N HN 0.467 nan 8.380 nan 0.000 0.434 132 K N 0.697 121.142 120.400 0.075 0.000 2.582 132 K HA 0.227 4.386 4.320 -0.268 0.000 0.259 132 K C -2.043 174.626 176.600 0.115 0.000 0.973 132 K CA -0.438 55.912 56.287 0.105 0.000 0.880 132 K CB 1.194 33.748 32.500 0.090 0.000 1.310 132 K HN 0.119 nan 8.250 nan 0.000 0.443 133 E N 2.772 123.062 120.200 0.151 0.000 2.343 133 E HA 0.709 4.898 4.350 -0.268 0.000 0.270 133 E C -1.137 175.530 176.600 0.110 0.000 0.895 133 E CA -1.105 55.378 56.400 0.139 0.000 0.767 133 E CB 1.834 31.627 29.700 0.154 0.000 1.248 133 E HN 0.420 nan 8.360 nan 0.000 0.440 134 V N -0.065 119.852 119.914 0.005 0.000 3.074 134 V HA 0.693 4.652 4.120 -0.268 0.000 0.314 134 V C -2.686 173.235 176.094 -0.288 0.000 1.117 134 V CA -2.672 59.442 62.300 -0.310 0.000 1.014 134 V CB 1.271 32.925 31.823 -0.282 0.000 1.057 134 V HN 0.595 nan 8.190 nan 0.000 0.438 135 P HA 0.135 nan 4.420 nan 0.000 0.262 135 P C -0.289 176.870 177.300 -0.235 0.000 1.182 135 P CA 0.288 63.090 63.100 -0.496 0.000 0.761 135 P CB 0.419 31.517 31.700 -1.002 0.000 0.795 136 c N 5.419 124.033 118.600 0.023 0.000 2.624 136 c HA 0.456 4.865 4.570 -0.268 0.000 0.263 136 c C -0.867 173.240 174.090 0.028 0.000 1.587 136 c CA -0.247 56.064 56.329 -0.029 0.000 1.718 136 c CB -2.140 40.370 42.510 0.001 0.000 3.050 136 c HN 0.621 nan 8.230 nan 0.000 0.517 137 Y N -1.611 118.585 120.300 -0.173 0.000 2.689 137 Y HA 0.832 5.212 4.550 -0.283 0.000 0.333 137 Y C -0.813 174.964 175.900 -0.205 0.000 1.208 137 Y CA -0.659 57.324 58.100 -0.195 0.000 1.055 137 Y CB 0.717 39.053 38.460 -0.207 0.000 1.304 137 Y HN 0.162 nan 8.280 nan 0.000 0.455 138 A N 1.372 124.038 122.820 -0.257 0.000 2.577 138 A HA 0.697 4.857 4.320 -0.268 0.000 0.297 138 A C -2.290 175.207 177.584 -0.144 0.000 1.060 138 A CA -0.720 51.149 52.037 -0.280 0.000 0.697 138 A CB 0.774 19.643 19.000 -0.219 0.000 1.281 138 A HN 0.609 nan 8.150 nan 0.000 0.402 139 F N 1.396 121.393 119.950 0.077 0.000 2.399 139 F HA 0.494 4.963 4.527 -0.097 0.000 0.328 139 F C 0.838 176.663 175.800 0.041 0.000 1.084 139 F CA 0.125 58.205 58.000 0.134 0.000 1.053 139 F CB 1.564 40.640 39.000 0.127 0.000 1.209 139 F HN 0.769 nan 8.300 nan 0.000 0.502 140 D N 0.097 120.667 120.400 0.283 0.000 2.549 140 D HA 0.327 4.806 4.640 -0.268 0.000 0.270 140 D C 1.016 177.377 176.300 0.102 0.000 1.181 140 D CA -0.651 53.412 54.000 0.105 0.000 1.070 140 D CB 0.541 41.394 40.800 0.087 0.000 1.154 140 D HN 0.380 nan 8.370 nan 0.000 0.602 141 R N -0.909 119.617 120.500 0.043 0.000 2.117 141 R HA -0.151 4.029 4.340 -0.268 0.000 0.243 141 R C 1.007 177.310 176.300 0.004 0.000 1.143 141 R CA 1.582 57.692 56.100 0.016 0.000 0.968 141 R CB -0.143 30.158 30.300 0.001 0.000 0.863 141 R HN 0.509 nan 8.270 nan 0.000 0.444 142 E N 0.119 120.331 120.200 0.020 0.000 2.463 142 E HA 0.049 4.238 4.350 -0.268 0.000 0.191 142 E C 0.275 176.885 176.600 0.016 0.000 1.083 142 E CA 0.190 56.589 56.400 -0.002 0.000 0.872 142 E CB 0.070 29.758 29.700 -0.021 0.000 0.966 142 E HN 0.236 nan 8.360 nan 0.000 0.491 143 L N -0.798 120.455 121.223 0.049 0.000 4.496 143 L HA -0.277 3.902 4.340 -0.268 0.000 0.419 143 L C -0.254 176.761 176.870 0.241 0.000 1.139 143 L CA 0.552 55.419 54.840 0.045 0.000 0.975 143 L CB -0.976 41.026 42.059 -0.094 0.000 2.099 143 L HN 0.190 nan 8.230 nan 0.000 0.818 144 K N 1.606 122.172 120.400 0.277 0.000 2.249 144 K HA 0.310 4.469 4.320 -0.268 0.000 0.280 144 K C 0.294 177.181 176.600 0.479 0.000 1.033 144 K CA -0.124 56.343 56.287 0.299 0.000 0.946 144 K CB 1.434 33.991 32.500 0.096 0.000 1.005 144 K HN 0.066 nan 8.250 nan 0.000 0.469 145 K N 2.500 123.120 120.400 0.366 0.000 2.218 145 K HA 0.107 4.266 4.320 -0.268 0.000 0.276 145 K C -0.621 175.978 176.600 -0.001 0.000 1.022 145 K CA -0.232 56.086 56.287 0.051 0.000 0.946 145 K CB 0.491 32.938 32.500 -0.089 0.000 1.000 145 K HN 0.561 nan 8.250 nan 0.000 0.468 146 H N 2.889 121.906 119.070 -0.088 0.000 2.791 146 H HA 0.101 4.491 4.556 -0.277 0.000 0.272 146 H C -1.194 174.095 175.328 -0.064 0.000 1.188 146 H CA -0.749 55.278 56.048 -0.035 0.000 1.436 146 H CB 1.161 30.905 29.762 -0.029 0.000 1.467 146 H HN 0.553 nan 8.280 nan 0.000 0.500 147 D N 3.480 123.889 120.400 0.015 0.000 2.303 147 D HA 0.091 4.570 4.640 -0.268 0.000 0.236 147 D C 0.277 176.549 176.300 -0.047 0.000 1.068 147 D CA -0.578 53.418 54.000 -0.006 0.000 0.830 147 D CB 1.495 42.259 40.800 -0.061 0.000 1.109 147 D HN 0.299 nan 8.370 nan 0.000 0.496 148 L N 4.022 125.165 121.223 -0.133 0.000 2.628 148 L HA 0.203 4.382 4.340 -0.268 0.000 0.229 148 L C 1.563 178.283 176.870 -0.250 0.000 1.137 148 L CA 0.186 54.855 54.840 -0.285 0.000 0.909 148 L CB -0.786 40.958 42.059 -0.525 0.000 1.137 148 L HN 0.324 nan 8.230 nan 0.000 0.470 149 N N 0.511 119.129 118.700 -0.137 0.000 2.137 149 N HA -0.169 4.410 4.740 -0.268 0.000 0.190 149 N C -0.985 174.443 175.510 -0.137 0.000 1.017 149 N CA 1.601 54.595 53.050 -0.093 0.000 0.859 149 N CB -0.779 37.681 38.487 -0.045 0.000 1.002 149 N HN 0.237 nan 8.380 nan 0.000 0.428 150 P HA -0.064 nan 4.420 nan 0.000 0.222 150 P C 0.742 177.858 177.300 -0.308 0.000 1.147 150 P CA 0.865 63.799 63.100 -0.277 0.000 0.790 150 P CB 0.118 31.569 31.700 -0.416 0.000 0.780 151 L N -1.773 119.232 121.223 -0.363 0.000 2.509 151 L HA 0.091 4.270 4.340 -0.268 0.000 0.222 151 L C 1.015 177.943 176.870 0.096 0.000 1.123 151 L CA -0.157 54.577 54.840 -0.176 0.000 0.856 151 L CB -0.336 41.478 42.059 -0.409 0.000 0.985 151 L HN -0.079 nan 8.230 nan 0.000 0.456 152 I N 1.094 121.680 120.570 0.026 0.000 2.598 152 I HA -0.052 3.957 4.170 -0.268 0.000 0.284 152 I C 0.403 176.588 176.117 0.114 0.000 1.140 152 I CA 0.509 61.871 61.300 0.104 0.000 1.420 152 I CB 0.271 38.305 38.000 0.057 0.000 1.387 152 I HN 0.052 nan 8.210 nan 0.000 0.553 153 K N 4.409 124.893 120.400 0.140 0.000 2.213 153 K HA 0.235 4.394 4.320 -0.268 0.000 0.270 153 K C 0.895 177.523 176.600 0.045 0.000 1.002 153 K CA -0.341 55.978 56.287 0.053 0.000 0.868 153 K CB 1.428 33.913 32.500 -0.025 0.000 1.093 153 K HN 0.667 nan 8.250 nan 0.000 0.454 154 T N -2.102 112.469 114.554 0.028 0.000 3.100 154 T HA 0.019 4.208 4.350 -0.268 0.000 0.253 154 T C 0.646 175.358 174.700 0.020 0.000 1.118 154 T CA -0.127 61.996 62.100 0.039 0.000 1.058 154 T CB 0.196 69.094 68.868 0.051 0.000 0.953 154 T HN 0.287 nan 8.240 nan 0.000 0.515 155 S N -0.617 115.078 115.700 -0.008 0.000 2.592 155 S HA 0.588 4.897 4.470 -0.268 0.000 0.275 155 S C 0.011 174.576 174.600 -0.058 0.000 1.169 155 S CA 0.228 58.410 58.200 -0.031 0.000 0.958 155 S CB 0.821 63.999 63.200 -0.037 0.000 1.095 155 S HN 1.260 nan 8.310 nan 0.000 0.471 156 G N 2.592 111.357 108.800 -0.058 0.000 2.587 156 G HA2 0.457 4.256 3.960 -0.268 0.000 0.212 156 G HA3 0.457 4.256 3.960 -0.268 0.000 0.212 156 G C -0.245 174.626 174.900 -0.048 0.000 1.327 156 G CA -0.238 44.818 45.100 -0.074 0.000 0.898 156 G HN 1.942 nan 8.290 nan 0.000 0.551 157 A N -2.157 120.638 122.820 -0.041 0.000 2.536 157 A HA 0.808 4.968 4.320 -0.268 0.000 0.293 157 A C -1.667 175.926 177.584 0.015 0.000 1.119 157 A CA -0.474 51.602 52.037 0.064 0.000 0.654 157 A CB 0.684 19.815 19.000 0.220 0.000 1.291 157 A HN 1.681 nan 8.150 nan 0.000 0.439 158 Y N -0.053 120.369 120.300 0.203 0.000 2.341 158 Y HA 0.535 4.924 4.550 -0.268 0.000 0.337 158 Y C 0.224 176.092 175.900 -0.053 0.000 1.014 158 Y CA -0.343 57.804 58.100 0.079 0.000 1.111 158 Y CB 1.713 40.186 38.460 0.021 0.000 1.194 158 Y HN 0.614 nan 8.280 nan 0.000 0.462 159 L N 5.169 126.367 121.223 -0.041 0.000 2.315 159 L HA 0.344 4.523 4.340 -0.268 0.000 0.283 159 L C -0.746 175.932 176.870 -0.321 0.000 1.089 159 L CA -0.545 54.031 54.840 -0.440 0.000 0.833 159 L CB 0.193 42.014 42.059 -0.397 0.000 1.170 159 L HN 0.449 nan 8.230 nan 0.000 0.442 160 V N 4.132 123.836 119.914 -0.349 0.000 2.686 160 V HA 0.064 4.023 4.120 -0.268 0.000 0.295 160 V C 0.411 176.365 176.094 -0.233 0.000 1.055 160 V CA -0.548 61.586 62.300 -0.276 0.000 1.050 160 V CB 1.330 33.026 31.823 -0.212 0.000 0.984 160 V HN 0.660 nan 8.190 nan 0.000 0.482 161 D N 3.355 123.633 120.400 -0.203 0.000 2.365 161 D HA 0.093 4.572 4.640 -0.268 0.000 0.237 161 D C -0.046 176.190 176.300 -0.107 0.000 1.190 161 D CA -0.227 53.684 54.000 -0.147 0.000 0.867 161 D CB 1.372 42.090 40.800 -0.137 0.000 1.050 161 D HN 0.809 nan 8.370 nan 0.000 0.491 162 D N 0.768 121.117 120.400 -0.085 0.000 2.454 162 D HA -0.022 4.457 4.640 -0.268 0.000 0.219 162 D C 0.741 177.017 176.300 -0.040 0.000 1.081 162 D CA -0.151 53.820 54.000 -0.048 0.000 0.867 162 D CB 0.226 41.013 40.800 -0.022 0.000 1.054 162 D HN 0.305 nan 8.370 nan 0.000 0.500 163 S N -0.611 115.061 115.700 -0.047 0.000 2.691 163 S HA -0.200 4.109 4.470 -0.268 0.000 0.262 163 S C 0.041 174.623 174.600 -0.031 0.000 1.284 163 S CA 1.037 59.214 58.200 -0.038 0.000 1.372 163 S CB -1.708 61.472 63.200 -0.034 0.000 1.693 163 S HN 0.678 nan 8.310 nan 0.000 0.647 164 D N 2.206 122.588 120.400 -0.029 0.000 2.350 164 D HA 0.240 4.719 4.640 -0.268 0.000 0.249 164 D C -0.828 175.458 176.300 -0.024 0.000 1.119 164 D CA -1.296 52.689 54.000 -0.024 0.000 0.886 164 D CB 1.254 42.044 40.800 -0.016 0.000 1.195 164 D HN 0.197 nan 8.370 nan 0.000 0.437 165 P HA 0.054 nan 4.420 nan 0.000 0.228 165 P C 0.250 177.543 177.300 -0.012 0.000 1.166 165 P CA 0.287 63.377 63.100 -0.017 0.000 0.812 165 P CB 0.728 32.419 31.700 -0.016 0.000 0.857 166 D N 0.254 120.643 120.400 -0.018 0.000 2.348 166 D HA 0.026 4.505 4.640 -0.268 0.000 0.211 166 D C 0.918 177.214 176.300 -0.007 0.000 0.998 166 D CA 0.922 54.912 54.000 -0.018 0.000 0.873 166 D CB 0.143 40.920 40.800 -0.039 0.000 0.925 166 D HN 0.320 nan 8.370 nan 0.000 0.524 167 T N -2.842 111.711 114.554 -0.002 0.000 2.906 167 T HA 0.667 4.856 4.350 -0.268 0.000 0.295 167 T C -0.410 174.300 174.700 0.016 0.000 1.061 167 T CA -0.789 61.324 62.100 0.020 0.000 1.000 167 T CB 2.336 71.220 68.868 0.026 0.000 1.103 167 T HN -0.291 nan 8.240 nan 0.000 0.486 168 S N 2.125 117.856 115.700 0.051 0.000 2.519 168 S HA 0.640 4.949 4.470 -0.268 0.000 0.309 168 S C -1.227 173.375 174.600 0.003 0.000 1.100 168 S CA -0.870 57.332 58.200 0.004 0.000 1.059 168 S CB 1.122 64.440 63.200 0.196 0.000 1.008 168 S HN 0.771 nan 8.310 nan 0.000 0.478 169 L N 4.668 125.766 121.223 -0.207 0.000 2.343 169 L HA 0.631 4.810 4.340 -0.268 0.000 0.278 169 L C -1.970 174.720 176.870 -0.300 0.000 0.996 169 L CA -0.407 54.345 54.840 -0.147 0.000 0.831 169 L CB 0.560 42.527 42.059 -0.152 0.000 1.232 169 L HN 0.566 nan 8.230 nan 0.000 0.413 170 F N 5.811 125.747 119.950 -0.023 0.000 2.480 170 F HA 0.662 5.028 4.527 -0.269 0.000 0.329 170 F C 0.648 176.475 175.800 0.045 0.000 1.091 170 F CA -0.638 57.372 58.000 0.017 0.000 0.972 170 F CB 1.778 40.787 39.000 0.014 0.000 1.150 170 F HN 0.386 nan 8.300 nan 0.000 0.467 171 I N -0.349 120.396 120.570 0.291 0.000 3.095 171 I HA 0.680 4.689 4.170 -0.268 0.000 0.310 171 I C -1.614 174.755 176.117 0.420 0.000 1.196 171 I CA -0.853 60.631 61.300 0.307 0.000 0.985 171 I CB 2.493 40.681 38.000 0.313 0.000 1.250 171 I HN 0.458 nan 8.210 nan 0.000 0.446 172 N N 1.648 120.593 118.700 0.408 0.000 2.380 172 N HA 0.601 5.180 4.740 -0.268 0.000 0.290 172 N C -1.661 174.148 175.510 0.499 0.000 1.236 172 N CA -0.566 52.749 53.050 0.442 0.000 0.780 172 N CB 2.748 41.384 38.487 0.248 0.000 1.438 172 N HN 0.551 nan 8.380 nan 0.000 0.491 173 V N 2.039 122.215 119.914 0.438 0.000 2.383 173 V HA 0.232 4.191 4.120 -0.268 0.000 0.275 173 V C 0.592 176.839 176.094 0.255 0.000 1.036 173 V CA -0.506 61.996 62.300 0.337 0.000 0.889 173 V CB 0.390 32.294 31.823 0.135 0.000 0.985 173 V HN 0.988 nan 8.190 nan 0.000 0.459 174 c N 3.564 122.352 118.600 0.313 0.000 4.326 174 c HA -0.135 4.274 4.570 -0.268 0.000 0.284 174 c C 0.833 175.055 174.090 0.219 0.000 1.419 174 c CA 1.458 57.925 56.329 0.231 0.000 1.920 174 c CB -2.362 40.193 42.510 0.075 0.000 1.306 174 c HN 1.032 nan 8.230 nan 0.000 0.786 175 R N 0.520 121.155 120.500 0.226 0.000 2.728 175 R HA 0.339 4.518 4.340 -0.268 0.000 0.274 175 R C -1.384 174.940 176.300 0.039 0.000 1.032 175 R CA -0.120 56.051 56.100 0.118 0.000 0.866 175 R CB 0.823 31.193 30.300 0.117 0.000 1.263 175 R HN 0.356 nan 8.270 nan 0.000 0.475 176 D N 2.712 123.110 120.400 -0.003 0.000 2.368 176 D HA 0.087 4.566 4.640 -0.268 0.000 0.240 176 D C 0.337 176.640 176.300 0.004 0.000 1.169 176 D CA -0.104 53.872 54.000 -0.041 0.000 0.906 176 D CB 0.871 41.653 40.800 -0.030 0.000 1.187 176 D HN 0.402 nan 8.370 nan 0.000 0.435 177 I N 0.666 121.232 120.570 -0.007 0.000 2.416 177 I HA -0.053 3.956 4.170 -0.268 0.000 0.288 177 I C 1.110 177.220 176.117 -0.012 0.000 1.051 177 I CA -0.268 61.038 61.300 0.009 0.000 1.375 177 I CB 0.673 38.676 38.000 0.005 0.000 1.407 177 I HN 0.250 nan 8.210 nan 0.000 0.516 178 E N 6.848 127.043 120.200 -0.009 0.000 1.944 178 E HA 0.018 4.207 4.350 -0.268 0.000 0.272 178 E C 0.768 177.343 176.600 -0.041 0.000 1.195 178 E CA -0.092 56.297 56.400 -0.018 0.000 0.926 178 E CB 0.765 30.459 29.700 -0.011 0.000 1.051 178 E HN 0.572 nan 8.360 nan 0.000 0.404 179 V N 3.200 123.086 119.914 -0.048 0.000 2.302 179 V HA -0.199 3.760 4.120 -0.268 0.000 0.243 179 V C 2.286 178.343 176.094 -0.062 0.000 1.036 179 V CA 0.782 63.042 62.300 -0.067 0.000 1.020 179 V CB -0.832 30.950 31.823 -0.070 0.000 0.657 179 V HN 0.558 nan 8.190 nan 0.000 0.453 180 L N -0.217 120.976 121.223 -0.050 0.000 2.030 180 L HA -0.223 3.956 4.340 -0.268 0.000 0.222 180 L C 1.944 178.785 176.870 -0.048 0.000 1.082 180 L CA 2.159 56.971 54.840 -0.047 0.000 0.785 180 L CB -0.461 41.574 42.059 -0.039 0.000 0.895 180 L HN 0.353 nan 8.230 nan 0.000 0.439 181 R N -0.515 119.957 120.500 -0.047 0.000 3.135 181 R HA 0.433 4.612 4.340 -0.268 0.000 0.343 181 R C -0.479 175.790 176.300 -0.052 0.000 1.227 181 R CA 0.035 56.107 56.100 -0.047 0.000 1.227 181 R CB 0.878 31.151 30.300 -0.044 0.000 1.436 181 R HN 0.117 nan 8.270 nan 0.000 0.595 182 A N -0.078 122.706 122.820 -0.061 0.000 2.312 182 A HA 0.491 4.650 4.320 -0.268 0.000 0.328 182 A C 1.149 178.691 177.584 -0.070 0.000 1.158 182 A CA -0.390 51.605 52.037 -0.070 0.000 0.821 182 A CB 0.959 19.907 19.000 -0.087 0.000 1.170 182 A HN 0.412 nan 8.150 nan 0.000 0.490 183 S N 1.530 117.189 115.700 -0.068 0.000 2.336 183 S HA -0.064 4.246 4.470 -0.268 0.000 0.214 183 S C 1.322 175.883 174.600 -0.065 0.000 1.032 183 S CA 1.242 59.405 58.200 -0.061 0.000 1.001 183 S CB -0.890 62.276 63.200 -0.058 0.000 0.953 183 S HN 1.195 nan 8.310 nan 0.000 0.430 184 S N 3.970 119.628 115.700 -0.070 0.000 2.885 184 S HA 0.100 4.409 4.470 -0.268 0.000 0.334 184 S C -1.218 173.322 174.600 -0.099 0.000 1.224 184 S CA -0.864 57.291 58.200 -0.075 0.000 1.080 184 S CB 0.524 63.677 63.200 -0.078 0.000 0.801 184 S HN 0.386 nan 8.310 nan 0.000 0.510 185 P HA -0.161 nan 4.420 nan 0.000 0.219 185 P C 1.194 178.430 177.300 -0.107 0.000 1.146 185 P CA 1.009 64.061 63.100 -0.079 0.000 0.808 185 P CB 0.100 31.769 31.700 -0.052 0.000 0.779 186 Q N -0.111 119.611 119.800 -0.129 0.000 2.230 186 Q HA -0.053 4.127 4.340 -0.268 0.000 0.202 186 Q C 1.841 177.647 176.000 -0.323 0.000 0.963 186 Q CA 0.939 56.637 55.803 -0.175 0.000 0.866 186 Q CB -0.099 28.562 28.738 -0.128 0.000 0.931 186 Q HN 0.057 nan 8.270 nan 0.000 0.452 187 V N 0.422 120.109 119.914 -0.378 0.000 2.591 187 V HA -0.126 3.833 4.120 -0.268 0.000 0.249 187 V C 1.850 177.799 176.094 -0.241 0.000 1.053 187 V CA 1.320 63.362 62.300 -0.429 0.000 1.068 187 V CB -0.359 31.236 31.823 -0.381 0.000 0.689 187 V HN 0.271 nan 8.190 nan 0.000 0.462 188 R N -0.147 120.249 120.500 -0.173 0.000 2.328 188 R HA -0.012 4.167 4.340 -0.268 0.000 0.207 188 R C 1.760 177.994 176.300 -0.110 0.000 1.056 188 R CA 0.574 56.602 56.100 -0.120 0.000 1.016 188 R CB -0.185 30.058 30.300 -0.094 0.000 0.872 188 R HN 0.394 nan 8.270 nan 0.000 0.471 189 V N -0.068 119.769 119.914 -0.128 0.000 3.506 189 V HA -0.032 3.927 4.120 -0.268 0.000 0.263 189 V C 0.864 176.891 176.094 -0.111 0.000 1.203 189 V CA 0.302 62.537 62.300 -0.108 0.000 1.133 189 V CB -0.032 31.731 31.823 -0.099 0.000 0.802 189 V HN 0.294 nan 8.190 nan 0.000 0.459 190 c N 2.099 120.624 118.600 -0.125 0.000 2.601 190 c HA 0.352 4.761 4.570 -0.268 0.000 0.409 190 c C -1.843 172.199 174.090 -0.080 0.000 1.293 190 c CA -1.109 55.160 56.329 -0.100 0.000 2.101 190 c CB 0.153 42.596 42.510 -0.111 0.000 2.639 190 c HN 0.303 nan 8.230 nan 0.000 0.592 191 P HA 0.160 nan 4.420 nan 0.000 0.271 191 P C -0.023 177.251 177.300 -0.043 0.000 1.216 191 P CA 0.144 63.212 63.100 -0.053 0.000 0.776 191 P CB 0.166 31.839 31.700 -0.045 0.000 0.881 192 T N -0.758 113.773 114.554 -0.038 0.000 2.928 192 T HA 0.364 4.553 4.350 -0.268 0.000 0.305 192 T C 1.250 175.936 174.700 -0.024 0.000 1.035 192 T CA 0.395 62.477 62.100 -0.031 0.000 1.145 192 T CB -0.155 68.698 68.868 -0.025 0.000 0.963 192 T HN 0.856 nan 8.240 nan 0.000 0.545 193 G N 1.643 110.429 108.800 -0.023 0.000 2.195 193 G HA2 -0.010 3.789 3.960 -0.268 0.000 0.246 193 G HA3 -0.010 3.789 3.960 -0.268 0.000 0.246 193 G C 0.308 175.182 174.900 -0.044 0.000 0.984 193 G CA -0.105 44.982 45.100 -0.022 0.000 0.633 193 G HN 1.570 nan 8.290 nan 0.000 0.525 194 A N 0.217 123.008 122.820 -0.049 0.000 2.401 194 A HA 0.837 4.996 4.320 -0.268 0.000 0.259 194 A C 1.354 178.866 177.584 -0.119 0.000 1.103 194 A CA 0.960 52.955 52.037 -0.070 0.000 0.789 194 A CB 1.020 19.999 19.000 -0.034 0.000 1.035 194 A HN 1.696 nan 8.150 nan 0.000 0.491 195 A N 1.849 124.517 122.820 -0.253 0.000 2.115 195 A HA 0.584 4.743 4.320 -0.268 0.000 0.211 195 A C 1.055 178.503 177.584 -0.227 0.000 1.169 195 A CA 1.043 52.831 52.037 -0.414 0.000 0.787 195 A CB 0.004 18.280 19.000 -1.206 0.000 0.858 195 A HN 1.927 nan 8.150 nan 0.000 0.474 196 A N -0.908 121.831 122.820 -0.136 0.000 2.353 196 A HA 0.537 4.696 4.320 -0.268 0.000 0.299 196 A C -0.859 176.731 177.584 0.009 0.000 1.089 196 A CA -0.331 51.710 52.037 0.008 0.000 0.736 196 A CB 0.671 19.702 19.000 0.051 0.000 1.195 196 A HN 0.649 nan 8.150 nan 0.000 0.447 197 c N 4.132 122.774 118.600 0.069 0.000 2.369 197 c HA 0.766 5.175 4.570 -0.268 0.000 0.322 197 c C -0.871 173.306 174.090 0.145 0.000 1.258 197 c CA -0.611 55.778 56.329 0.099 0.000 1.487 197 c CB 0.076 42.638 42.510 0.086 0.000 2.165 197 c HN 0.996 nan 8.230 nan 0.000 0.483 198 L N 7.230 128.543 121.223 0.150 0.000 2.287 198 L HA 0.676 4.855 4.340 -0.268 0.000 0.287 198 L C -0.630 176.422 176.870 0.303 0.000 1.022 198 L CA 0.104 55.053 54.840 0.181 0.000 0.814 198 L CB 1.573 43.725 42.059 0.155 0.000 1.217 198 L HN 0.530 nan 8.230 nan 0.000 0.420 199 V N 6.432 126.500 119.914 0.256 0.000 2.259 199 V HA 0.427 4.386 4.120 -0.268 0.000 0.267 199 V C 0.227 176.442 176.094 0.202 0.000 1.051 199 V CA -0.413 62.029 62.300 0.238 0.000 0.830 199 V CB 0.336 32.281 31.823 0.204 0.000 1.080 199 V HN 0.756 nan 8.190 nan 0.000 0.467 200 R N 3.538 124.197 120.500 0.264 0.000 2.505 200 R HA 0.556 4.736 4.340 -0.268 0.000 0.284 200 R C 0.593 176.986 176.300 0.155 0.000 1.324 200 R CA 0.430 56.595 56.100 0.108 0.000 1.432 200 R CB 0.509 30.738 30.300 -0.118 0.000 1.107 200 R HN 0.827 nan 8.270 nan 0.000 0.587 201 G N 2.923 111.794 108.800 0.117 0.000 2.245 201 G HA2 -0.151 3.648 3.960 -0.268 0.000 0.130 201 G HA3 -0.151 3.648 3.960 -0.268 0.000 0.130 201 G C 0.020 174.985 174.900 0.108 0.000 1.040 201 G CA -0.180 44.988 45.100 0.113 0.000 0.713 201 G HN 0.730 nan 8.290 nan 0.000 0.488 202 D N -1.252 119.199 120.400 0.086 0.000 3.059 202 D HA -0.173 4.307 4.640 -0.268 0.000 0.220 202 D C 0.645 176.969 176.300 0.040 0.000 1.169 202 D CA 1.710 55.742 54.000 0.054 0.000 0.902 202 D CB -0.180 40.642 40.800 0.037 0.000 1.116 202 D HN 0.749 nan 8.370 nan 0.000 0.417 203 R N -0.560 119.984 120.500 0.074 0.000 2.832 203 R HA 0.770 4.949 4.340 -0.268 0.000 0.271 203 R C -0.327 175.944 176.300 -0.048 0.000 0.996 203 R CA -0.281 55.808 56.100 -0.019 0.000 0.977 203 R CB 2.013 32.315 30.300 0.005 0.000 1.168 203 R HN 0.055 nan 8.270 nan 0.000 0.482 204 A N 2.239 124.917 122.820 -0.237 0.000 2.342 204 A HA 0.762 4.921 4.320 -0.268 0.000 0.323 204 A C -1.254 176.121 177.584 -0.348 0.000 1.125 204 A CA -0.480 51.476 52.037 -0.135 0.000 0.785 204 A CB 0.690 19.633 19.000 -0.095 0.000 1.221 204 A HN 0.527 nan 8.150 nan 0.000 0.463 205 F N 0.439 120.437 119.950 0.079 0.000 2.563 205 F HA 0.425 4.791 4.527 -0.268 0.000 0.316 205 F C -0.114 175.715 175.800 0.048 0.000 1.076 205 F CA -0.583 57.466 58.000 0.081 0.000 0.921 205 F CB 2.252 41.345 39.000 0.156 0.000 1.209 205 F HN 0.588 nan 8.300 nan 0.000 0.462 206 D N 1.686 122.207 120.400 0.202 0.000 2.428 206 D HA 0.309 4.788 4.640 -0.268 0.000 0.221 206 D C 0.171 176.546 176.300 0.125 0.000 1.123 206 D CA -0.324 53.741 54.000 0.108 0.000 0.869 206 D CB 1.223 42.054 40.800 0.053 0.000 1.032 206 D HN 0.346 nan 8.370 nan 0.000 0.506 207 V N 1.801 121.772 119.914 0.096 0.000 3.271 207 V HA 0.702 4.661 4.120 -0.268 0.000 0.327 207 V C 0.589 176.744 176.094 0.101 0.000 1.389 207 V CA 0.171 62.534 62.300 0.104 0.000 1.156 207 V CB -0.181 31.681 31.823 0.065 0.000 1.103 207 V HN 0.562 nan 8.190 nan 0.000 0.453 208 G N 0.532 109.371 108.800 0.066 0.000 2.289 208 G HA2 0.531 4.330 3.960 -0.268 0.000 0.315 208 G HA3 0.531 4.330 3.960 -0.268 0.000 0.315 208 G C -1.176 173.676 174.900 -0.079 0.000 1.587 208 G CA -0.994 44.160 45.100 0.089 0.000 0.949 208 G HN 0.283 nan 8.290 nan 0.000 0.626 209 R N 2.373 122.857 120.500 -0.027 0.000 2.803 209 R HA 0.678 4.857 4.340 -0.268 0.000 0.276 209 R C -2.574 173.729 176.300 0.005 0.000 0.978 209 R CA -1.896 54.141 56.100 -0.105 0.000 0.939 209 R CB 2.960 33.255 30.300 -0.009 0.000 1.179 209 R HN 0.368 nan 8.270 nan 0.000 0.472 210 P HA 0.060 nan 4.420 nan 0.000 0.275 210 P C -0.872 176.553 177.300 0.208 0.000 1.228 210 P CA 0.054 63.292 63.100 0.231 0.000 0.786 210 P CB 1.587 33.395 31.700 0.180 0.000 0.927 211 Q N 0.641 120.581 119.800 0.234 0.000 2.093 211 Q HA 0.124 4.304 4.340 -0.268 0.000 0.159 211 Q C -0.141 176.017 176.000 0.262 0.000 0.589 211 Q CA -0.149 55.784 55.803 0.217 0.000 0.849 211 Q CB 0.569 29.405 28.738 0.163 0.000 1.103 211 Q HN 0.442 nan 8.270 nan 0.000 0.346 212 E N 0.377 120.682 120.200 0.176 0.000 2.319 212 E HA 0.383 4.572 4.350 -0.268 0.000 0.268 212 E C -0.385 176.210 176.600 -0.007 0.000 1.050 212 E CA -0.088 56.395 56.400 0.138 0.000 0.878 212 E CB 1.304 31.047 29.700 0.072 0.000 1.066 212 E HN 0.390 nan 8.360 nan 0.000 0.406 213 G N 1.291 110.009 108.800 -0.137 0.000 2.653 213 G HA2 0.139 3.938 3.960 -0.268 0.000 0.265 213 G HA3 0.139 3.938 3.960 -0.268 0.000 0.265 213 G C -0.031 174.743 174.900 -0.209 0.000 1.237 213 G CA -0.661 44.257 45.100 -0.305 0.000 0.946 213 G HN 0.381 nan 8.290 nan 0.000 0.522 214 L N -0.042 121.032 121.223 -0.249 0.000 2.540 214 L HA 0.155 4.334 4.340 -0.268 0.000 0.276 214 L C -0.082 176.674 176.870 -0.190 0.000 1.212 214 L CA 0.281 54.998 54.840 -0.204 0.000 0.893 214 L CB 0.709 42.620 42.059 -0.246 0.000 1.138 214 L HN 0.343 nan 8.230 nan 0.000 0.491 215 K N 3.721 124.047 120.400 -0.125 0.000 2.270 215 K HA 0.430 4.589 4.320 -0.268 0.000 0.255 215 K C -0.956 175.590 176.600 -0.090 0.000 0.936 215 K CA -0.475 55.750 56.287 -0.103 0.000 0.809 215 K CB 1.810 34.270 32.500 -0.067 0.000 1.131 215 K HN 0.289 nan 8.250 nan 0.000 0.427 216 L N 5.185 126.349 121.223 -0.099 0.000 2.259 216 L HA 0.236 4.415 4.340 -0.268 0.000 0.288 216 L C 0.450 177.278 176.870 -0.070 0.000 1.051 216 L CA -0.039 54.738 54.840 -0.106 0.000 0.824 216 L CB 0.474 42.448 42.059 -0.142 0.000 1.206 216 L HN 0.633 nan 8.230 nan 0.000 0.429 217 V N 1.613 121.496 119.914 -0.052 0.000 2.403 217 V HA 0.263 4.223 4.120 -0.268 0.000 0.228 217 V C 1.090 177.164 176.094 -0.034 0.000 1.082 217 V CA 0.633 62.913 62.300 -0.033 0.000 1.073 217 V CB -0.836 30.977 31.823 -0.018 0.000 0.696 217 V HN 0.723 nan 8.190 nan 0.000 0.485 218 S N 1.015 116.699 115.700 -0.027 0.000 2.562 218 S HA 0.059 4.368 4.470 -0.268 0.000 0.281 218 S C 1.129 175.702 174.600 -0.045 0.000 1.333 218 S CA 0.332 58.518 58.200 -0.023 0.000 1.052 218 S CB -0.530 62.665 63.200 -0.009 0.000 0.884 218 S HN 0.600 nan 8.310 nan 0.000 0.506 219 N N 1.883 120.559 118.700 -0.039 0.000 2.580 219 N HA -0.156 4.423 4.740 -0.268 0.000 0.193 219 N C 0.173 175.635 175.510 -0.081 0.000 1.075 219 N CA 1.302 54.319 53.050 -0.055 0.000 0.921 219 N CB -0.091 38.382 38.487 -0.023 0.000 0.950 219 N HN 0.785 nan 8.380 nan 0.000 0.449 220 D N -1.533 118.836 120.400 -0.052 0.000 2.594 220 D HA 0.059 4.538 4.640 -0.268 0.000 0.256 220 D C -0.089 176.216 176.300 0.009 0.000 1.393 220 D CA -0.306 53.693 54.000 -0.003 0.000 0.797 220 D CB -0.041 40.798 40.800 0.064 0.000 1.110 220 D HN 0.085 nan 8.370 nan 0.000 0.495 221 R N 1.015 121.497 120.500 -0.029 0.000 2.534 221 R HA 0.579 4.758 4.340 -0.268 0.000 0.301 221 R C -1.251 175.046 176.300 -0.004 0.000 0.961 221 R CA -0.558 55.550 56.100 0.013 0.000 0.871 221 R CB 1.504 31.814 30.300 0.016 0.000 1.170 221 R HN -0.047 nan 8.270 nan 0.000 0.446 222 L N 4.123 125.381 121.223 0.059 0.000 2.325 222 L HA 0.629 4.808 4.340 -0.268 0.000 0.278 222 L C -0.709 176.252 176.870 0.152 0.000 1.023 222 L CA -1.162 53.711 54.840 0.054 0.000 0.811 222 L CB 2.039 44.105 42.059 0.012 0.000 1.249 222 L HN 0.297 nan 8.230 nan 0.000 0.431 223 V N 3.638 123.599 119.914 0.079 0.000 2.588 223 V HA 0.473 4.433 4.120 -0.268 0.000 0.304 223 V C -0.836 175.285 176.094 0.044 0.000 1.042 223 V CA -0.547 61.800 62.300 0.078 0.000 0.877 223 V CB 2.417 34.250 31.823 0.017 0.000 0.996 223 V HN 0.437 nan 8.190 nan 0.000 0.425 224 L N 4.357 125.612 121.223 0.053 0.000 2.356 224 L HA 0.778 4.957 4.340 -0.268 0.000 0.277 224 L C -0.215 176.544 176.870 -0.184 0.000 0.996 224 L CA 0.175 54.977 54.840 -0.064 0.000 0.822 224 L CB 2.156 44.210 42.059 -0.008 0.000 1.256 224 L HN 0.645 nan 8.230 nan 0.000 0.413 225 S N 4.903 120.502 115.700 -0.168 0.000 2.596 225 S HA 0.609 4.918 4.470 -0.268 0.000 0.318 225 S C -1.181 173.415 174.600 -0.006 0.000 1.097 225 S CA -0.336 57.805 58.200 -0.098 0.000 1.080 225 S CB 0.598 63.796 63.200 -0.004 0.000 0.991 225 S HN 0.382 nan 8.310 nan 0.000 0.471 226 Y N 1.939 122.291 120.300 0.087 0.000 2.361 226 Y HA 0.599 4.988 4.550 -0.268 0.000 0.332 226 Y C 0.452 176.403 175.900 0.085 0.000 1.101 226 Y CA -1.447 56.704 58.100 0.085 0.000 1.137 226 Y CB 1.080 39.592 38.460 0.087 0.000 1.207 226 Y HN 0.487 nan 8.280 nan 0.000 0.463 227 V N 0.472 120.537 119.914 0.252 0.000 2.914 227 V HA 0.746 4.705 4.120 -0.268 0.000 0.314 227 V C -0.713 175.461 176.094 0.133 0.000 1.084 227 V CA -1.224 61.175 62.300 0.166 0.000 0.963 227 V CB 2.460 34.359 31.823 0.127 0.000 1.025 227 V HN 0.604 nan 8.190 nan 0.000 0.432 228 K N 2.277 122.745 120.400 0.114 0.000 2.895 228 K HA 0.451 4.610 4.320 -0.268 0.000 0.191 228 K C -0.512 176.134 176.600 0.077 0.000 1.117 228 K CA 0.012 56.354 56.287 0.091 0.000 0.988 228 K CB 1.071 33.631 32.500 0.100 0.000 1.181 228 K HN 1.022 nan 8.250 nan 0.000 0.598 229 E N -0.133 120.106 120.200 0.065 0.000 2.250 229 E HA 0.706 4.895 4.350 -0.268 0.000 0.265 229 E C 0.150 176.773 176.600 0.038 0.000 1.033 229 E CA -0.581 55.850 56.400 0.051 0.000 0.888 229 E CB 1.115 30.844 29.700 0.049 0.000 1.151 229 E HN 0.613 nan 8.360 nan 0.000 0.412 230 G N 0.020 108.838 108.800 0.029 0.000 2.603 230 G HA2 0.083 3.882 3.960 -0.268 0.000 0.686 230 G HA3 0.083 3.882 3.960 -0.268 0.000 0.686 230 G C -0.243 174.666 174.900 0.015 0.000 1.286 230 G CA -0.707 44.404 45.100 0.020 0.000 0.871 230 G HN 0.707 nan 8.290 nan 0.000 0.568 231 A N -0.736 122.090 122.820 0.010 0.000 2.482 231 A HA 0.629 4.789 4.320 -0.268 0.000 0.249 231 A C 2.304 179.895 177.584 0.010 0.000 1.114 231 A CA 2.659 54.700 52.037 0.006 0.000 0.797 231 A CB -0.478 18.525 19.000 0.004 0.000 1.067 231 A HN 3.044 nan 8.150 nan 0.000 0.514 232 G N -1.206 107.598 108.800 0.007 0.000 2.159 232 G HA2 -0.252 3.547 3.960 -0.268 0.000 0.256 232 G HA3 -0.252 3.547 3.960 -0.268 0.000 0.256 232 G C 0.219 175.128 174.900 0.015 0.000 0.977 232 G CA 0.571 45.680 45.100 0.016 0.000 0.652 232 G HN 1.520 nan 8.290 nan 0.000 0.531 233 Q N 0.546 120.341 119.800 -0.008 0.000 2.330 233 Q HA 0.475 4.654 4.340 -0.268 0.000 0.279 233 Q C -2.243 173.688 176.000 -0.115 0.000 1.024 233 Q CA -1.263 54.516 55.803 -0.039 0.000 0.900 233 Q CB 0.069 28.784 28.738 -0.040 0.000 1.221 233 Q HN 0.266 nan 8.270 nan 0.000 0.396 234 P HA -0.088 nan 4.420 nan 0.000 0.267 234 P C -0.125 176.845 177.300 -0.550 0.000 1.200 234 P CA -0.009 62.772 63.100 -0.533 0.000 0.772 234 P CB 0.462 31.364 31.700 -1.330 0.000 0.855 235 D N 1.647 121.815 120.400 -0.387 0.000 2.218 235 D HA -0.200 4.279 4.640 -0.268 0.000 0.204 235 D C 1.108 177.327 176.300 -0.135 0.000 0.976 235 D CA 1.313 55.205 54.000 -0.179 0.000 0.853 235 D CB -1.031 39.751 40.800 -0.031 0.000 0.939 235 D HN 0.495 nan 8.370 nan 0.000 0.481 236 F N -0.989 118.931 119.950 -0.050 0.000 2.773 236 F HA 0.345 4.711 4.527 -0.268 0.000 0.304 236 F C 1.364 177.145 175.800 -0.031 0.000 1.129 236 F CA -1.315 56.657 58.000 -0.047 0.000 1.378 236 F CB -0.915 38.037 39.000 -0.080 0.000 1.095 236 F HN -0.045 nan 8.300 nan 0.000 0.565 237 c N 0.689 119.205 118.600 -0.141 0.000 2.673 237 c HA 0.062 4.471 4.570 -0.268 0.000 0.264 237 c C 0.185 174.347 174.090 0.121 0.000 1.304 237 c CA -0.391 55.941 56.329 0.005 0.000 1.727 237 c CB -1.295 41.150 42.510 -0.108 0.000 1.932 237 c HN 0.543 nan 8.230 nan 0.000 0.563 238 D N 0.584 121.012 120.400 0.048 0.000 3.038 238 D HA -0.151 4.328 4.640 -0.268 0.000 0.229 238 D C 1.164 177.400 176.300 -0.108 0.000 1.182 238 D CA 1.209 55.227 54.000 0.029 0.000 0.852 238 D CB -1.370 39.493 40.800 0.104 0.000 0.932 238 D HN 0.740 nan 8.370 nan 0.000 0.406 239 G N 0.445 109.170 108.800 -0.126 0.000 2.186 239 G HA2 -0.345 3.454 3.960 -0.268 0.000 0.266 239 G HA3 -0.345 3.454 3.960 -0.268 0.000 0.266 239 G C 0.215 174.956 174.900 -0.265 0.000 0.982 239 G CA 0.827 45.809 45.100 -0.197 0.000 0.670 239 G HN 0.784 nan 8.290 nan 0.000 0.533 240 H N 0.190 119.247 119.070 -0.021 0.000 2.458 240 H HA 0.526 4.921 4.556 -0.268 0.000 0.330 240 H C -0.126 175.200 175.328 -0.003 0.000 1.111 240 H CA -0.179 55.863 56.048 -0.009 0.000 1.245 240 H CB 1.671 31.428 29.762 -0.009 0.000 1.456 240 H HN 0.119 nan 8.280 nan 0.000 0.488 241 S N 4.457 120.237 115.700 0.134 0.000 2.513 241 S HA 0.191 4.500 4.470 -0.268 0.000 0.276 241 S C -2.121 172.554 174.600 0.126 0.000 1.254 241 S CA -1.145 57.114 58.200 0.098 0.000 1.053 241 S CB 0.804 64.052 63.200 0.080 0.000 0.958 241 S HN 0.442 nan 8.310 nan 0.000 0.491 242 P HA 0.353 nan 4.420 nan 0.000 0.268 242 P C -1.168 176.250 177.300 0.197 0.000 1.208 242 P CA -0.179 63.038 63.100 0.195 0.000 0.777 242 P CB 0.473 32.292 31.700 0.197 0.000 0.875 243 A N 1.375 124.353 122.820 0.263 0.000 2.594 243 A HA 0.605 4.764 4.320 -0.268 0.000 0.296 243 A C -1.619 176.154 177.584 0.315 0.000 1.061 243 A CA -0.468 51.710 52.037 0.235 0.000 0.689 243 A CB 1.177 20.273 19.000 0.160 0.000 1.280 243 A HN 0.258 nan 8.150 nan 0.000 0.406 244 V N 1.241 121.313 119.914 0.264 0.000 2.638 244 V HA 0.742 4.701 4.120 -0.268 0.000 0.306 244 V C -0.485 175.676 176.094 0.111 0.000 1.052 244 V CA -0.347 62.099 62.300 0.243 0.000 0.885 244 V CB 2.212 34.197 31.823 0.271 0.000 0.999 244 V HN 0.959 nan 8.190 nan 0.000 0.424 245 T N 5.988 120.585 114.554 0.071 0.000 2.930 245 T HA 0.600 4.789 4.350 -0.268 0.000 0.313 245 T C -0.423 174.250 174.700 -0.045 0.000 1.019 245 T CA -0.142 61.953 62.100 -0.008 0.000 1.004 245 T CB 0.689 69.564 68.868 0.012 0.000 0.987 245 T HN 0.382 nan 8.240 nan 0.000 0.456 246 I N 2.884 123.386 120.570 -0.113 0.000 2.336 246 I HA 0.356 4.366 4.170 -0.268 0.000 0.292 246 I C 0.265 176.255 176.117 -0.212 0.000 0.991 246 I CA -0.579 60.596 61.300 -0.210 0.000 1.227 246 I CB 1.434 39.243 38.000 -0.319 0.000 1.366 246 I HN 0.445 nan 8.210 nan 0.000 0.466 247 T N 6.358 120.776 114.554 -0.227 0.000 2.772 247 T HA 0.499 4.688 4.350 -0.268 0.000 0.288 247 T C -0.482 174.119 174.700 -0.165 0.000 0.994 247 T CA -0.337 61.706 62.100 -0.095 0.000 0.951 247 T CB 0.331 69.179 68.868 -0.034 0.000 0.933 247 T HN 0.092 nan 8.240 nan 0.000 0.447 248 F N 2.796 122.751 119.950 0.009 0.000 2.408 248 F HA 0.565 4.934 4.527 -0.265 0.000 0.344 248 F C 0.457 176.269 175.800 0.020 0.000 1.112 248 F CA -1.090 56.911 58.000 0.002 0.000 1.096 248 F CB 1.285 40.221 39.000 -0.106 0.000 1.129 248 F HN 0.311 nan 8.300 nan 0.000 0.486 249 V N 0.660 120.691 119.914 0.195 0.000 2.588 249 V HA 0.495 4.455 4.120 -0.268 0.000 0.304 249 V C -0.519 175.657 176.094 0.136 0.000 1.042 249 V CA -1.256 61.126 62.300 0.138 0.000 0.877 249 V CB 0.994 32.874 31.823 0.095 0.000 0.996 249 V HN 0.977 nan 8.190 nan 0.000 0.425 250 c N 7.989 126.661 118.600 0.119 0.000 2.499 250 c HA 0.658 5.067 4.570 -0.268 0.000 0.386 250 c C -1.799 172.337 174.090 0.076 0.000 1.293 250 c CA -0.994 55.395 56.329 0.101 0.000 1.884 250 c CB 0.071 42.639 42.510 0.097 0.000 2.509 250 c HN 0.934 nan 8.230 nan 0.000 0.566 251 P HA 0.139 nan 4.420 nan 0.000 0.271 251 P C 0.652 177.982 177.300 0.050 0.000 1.216 251 P CA 0.164 63.308 63.100 0.074 0.000 0.771 251 P CB 0.828 32.584 31.700 0.093 0.000 0.864 252 S N 1.224 116.947 115.700 0.037 0.000 2.419 252 S HA -0.089 4.220 4.470 -0.268 0.000 0.233 252 S C 0.412 175.033 174.600 0.035 0.000 1.016 252 S CA 0.773 58.984 58.200 0.017 0.000 0.974 252 S CB -0.417 62.795 63.200 0.019 0.000 0.786 252 S HN 0.566 nan 8.310 nan 0.000 0.492 253 E N 0.274 120.515 120.200 0.068 0.000 2.340 253 E HA 0.428 4.618 4.350 -0.268 0.000 0.273 253 E C -0.949 175.728 176.600 0.129 0.000 0.891 253 E CA -1.139 55.320 56.400 0.097 0.000 0.757 253 E CB 1.189 30.933 29.700 0.072 0.000 1.231 253 E HN 0.011 nan 8.360 nan 0.000 0.439 254 R N 1.970 122.568 120.500 0.163 0.000 2.585 254 R HA 0.166 4.345 4.340 -0.268 0.000 0.275 254 R C -0.153 176.223 176.300 0.126 0.000 1.018 254 R CA 0.409 56.611 56.100 0.170 0.000 1.072 254 R CB -0.123 30.293 30.300 0.194 0.000 0.953 254 R HN 0.566 nan 8.270 nan 0.000 0.419 255 R N 0.006 120.572 120.500 0.109 0.000 2.716 255 R HA 0.302 4.481 4.340 -0.268 0.000 0.271 255 R C -0.985 175.355 176.300 0.067 0.000 1.028 255 R CA -0.928 55.223 56.100 0.086 0.000 0.883 255 R CB 0.234 30.579 30.300 0.075 0.000 1.250 255 R HN 0.200 nan 8.270 nan 0.000 0.465 256 E N 0.969 121.206 120.200 0.061 0.000 2.414 256 E HA 0.192 4.381 4.350 -0.268 0.000 0.263 256 E C 0.369 177.004 176.600 0.059 0.000 1.000 256 E CA 0.700 57.130 56.400 0.049 0.000 0.914 256 E CB 0.320 30.050 29.700 0.050 0.000 0.948 256 E HN 0.741 nan 8.360 nan 0.000 0.444 257 G N 2.819 111.655 108.800 0.060 0.000 2.321 257 G HA2 0.141 3.940 3.960 -0.268 0.000 0.237 257 G HA3 0.141 3.940 3.960 -0.268 0.000 0.237 257 G C 0.282 175.250 174.900 0.114 0.000 1.282 257 G CA 0.085 45.253 45.100 0.113 0.000 0.886 257 G HN 0.478 nan 8.290 nan 0.000 0.528 258 T N -0.297 114.340 114.554 0.139 0.000 2.938 258 T HA 0.669 4.858 4.350 -0.268 0.000 0.285 258 T C 0.316 175.017 174.700 0.002 0.000 1.028 258 T CA -0.923 61.217 62.100 0.067 0.000 1.005 258 T CB 1.521 70.419 68.868 0.050 0.000 1.157 258 T HN 0.333 nan 8.240 nan 0.000 0.550 259 I N 2.387 122.882 120.570 -0.125 0.000 2.440 259 I HA 0.336 4.345 4.170 -0.268 0.000 0.294 259 I C -1.964 173.828 176.117 -0.542 0.000 0.995 259 I CA -2.740 58.368 61.300 -0.320 0.000 1.306 259 I CB 1.481 39.357 38.000 -0.208 0.000 1.407 259 I HN 0.491 nan 8.210 nan 0.000 0.501 260 P HA -0.003 nan 4.420 nan 0.000 0.264 260 P C -1.062 175.981 177.300 -0.430 0.000 1.183 260 P CA -0.001 62.547 63.100 -0.919 0.000 0.763 260 P CB 0.504 31.510 31.700 -1.157 0.000 0.807 261 K N 3.343 123.585 120.400 -0.263 0.000 2.323 261 K HA 0.315 4.474 4.320 -0.268 0.000 0.259 261 K C -0.644 175.894 176.600 -0.103 0.000 0.947 261 K CA -0.929 55.263 56.287 -0.159 0.000 0.819 261 K CB 1.028 33.462 32.500 -0.110 0.000 1.109 261 K HN 0.327 nan 8.250 nan 0.000 0.429 262 L N 5.790 126.967 121.223 -0.076 0.000 2.418 262 L HA 0.134 4.313 4.340 -0.268 0.000 0.274 262 L C 0.550 177.406 176.870 -0.023 0.000 1.135 262 L CA 1.018 55.845 54.840 -0.021 0.000 0.870 262 L CB 0.649 42.715 42.059 0.011 0.000 1.154 262 L HN 1.021 nan 8.230 nan 0.000 0.462 263 T N 1.231 115.774 114.554 -0.018 0.000 3.040 263 T HA 0.589 4.778 4.350 -0.268 0.000 0.266 263 T C 0.230 174.912 174.700 -0.031 0.000 1.005 263 T CA 0.268 62.352 62.100 -0.026 0.000 0.906 263 T CB 0.285 69.137 68.868 -0.027 0.000 1.082 263 T HN 0.795 nan 8.240 nan 0.000 0.531 264 A N 0.738 123.540 122.820 -0.032 0.000 2.565 264 A HA 0.723 4.882 4.320 -0.268 0.000 0.298 264 A C -0.526 176.990 177.584 -0.113 0.000 1.062 264 A CA -0.846 51.151 52.037 -0.066 0.000 0.723 264 A CB 1.285 20.247 19.000 -0.062 0.000 1.282 264 A HN 0.152 nan 8.150 nan 0.000 0.400 265 K N 1.451 121.736 120.400 -0.192 0.000 3.054 265 K HA 0.293 4.453 4.320 -0.268 0.000 0.203 265 K C -0.425 175.930 176.600 -0.410 0.000 1.126 265 K CA 0.028 56.078 56.287 -0.394 0.000 1.023 265 K CB 0.517 32.858 32.500 -0.267 0.000 0.722 265 K HN 0.636 nan 8.250 nan 0.000 0.441 266 S N 2.381 117.898 115.700 -0.304 0.000 2.533 266 S HA -0.023 4.286 4.470 -0.268 0.000 0.282 266 S C -0.027 174.383 174.600 -0.317 0.000 1.304 266 S CA 0.131 58.176 58.200 -0.258 0.000 1.063 266 S CB 0.223 63.303 63.200 -0.199 0.000 0.881 266 S HN 0.751 nan 8.310 nan 0.000 0.493 267 N N 1.042 119.585 118.700 -0.262 0.000 2.689 267 N HA -0.296 4.283 4.740 -0.268 0.000 0.263 267 N C 0.171 175.567 175.510 -0.191 0.000 0.987 267 N CA 0.204 53.108 53.050 -0.244 0.000 0.782 267 N CB -2.237 35.918 38.487 -0.554 0.000 0.903 267 N HN 0.680 nan 8.380 nan 0.000 0.547 268 c N -1.414 117.080 118.600 -0.177 0.000 4.326 268 c HA -0.201 4.208 4.570 -0.268 0.000 0.284 268 c C 0.298 174.352 174.090 -0.060 0.000 1.419 268 c CA 0.689 57.009 56.329 -0.015 0.000 1.920 268 c CB -1.479 41.107 42.510 0.127 0.000 1.306 268 c HN 0.689 nan 8.230 nan 0.000 0.786 269 R N 0.133 120.419 120.500 -0.356 0.000 2.320 269 R HA 0.538 4.718 4.340 -0.268 0.000 0.319 269 R C -0.868 175.216 176.300 -0.358 0.000 0.969 269 R CA -0.089 55.902 56.100 -0.181 0.000 0.857 269 R CB 0.615 30.823 30.300 -0.153 0.000 1.160 269 R HN 0.336 nan 8.270 nan 0.000 0.491 270 F N 1.437 121.397 119.950 0.016 0.000 2.436 270 F HA 0.325 4.691 4.527 -0.269 0.000 0.340 270 F C 0.852 176.648 175.800 -0.006 0.000 1.113 270 F CA -0.747 57.257 58.000 0.007 0.000 1.022 270 F CB 1.436 40.453 39.000 0.028 0.000 1.128 270 F HN 0.073 nan 8.300 nan 0.000 0.466 271 E N 4.747 125.011 120.200 0.106 0.000 2.114 271 E HA 0.453 4.642 4.350 -0.268 0.000 0.266 271 E C -0.552 176.067 176.600 0.032 0.000 0.896 271 E CA -0.215 56.211 56.400 0.044 0.000 0.750 271 E CB 2.180 31.879 29.700 -0.002 0.000 1.121 271 E HN 0.536 nan 8.360 nan 0.000 0.413 272 I N 1.628 122.200 120.570 0.003 0.000 2.474 272 I HA 0.259 4.268 4.170 -0.268 0.000 0.294 272 I C 0.302 176.366 176.117 -0.089 0.000 1.005 272 I CA -0.771 60.504 61.300 -0.042 0.000 1.113 272 I CB 1.907 39.875 38.000 -0.052 0.000 1.289 272 I HN 0.331 nan 8.210 nan 0.000 0.436 273 E N 5.967 126.118 120.200 -0.082 0.000 2.171 273 E HA 0.240 4.429 4.350 -0.268 0.000 0.271 273 E C -1.880 174.700 176.600 -0.034 0.000 0.916 273 E CA -0.678 55.683 56.400 -0.064 0.000 0.774 273 E CB 1.761 31.442 29.700 -0.031 0.000 1.128 273 E HN 0.533 nan 8.360 nan 0.000 0.403 274 W N 6.491 127.631 121.300 -0.268 0.000 2.521 274 W HA 0.323 4.826 4.660 -0.263 0.000 0.310 274 W C -1.716 174.766 176.519 -0.061 0.000 1.000 274 W CA -0.939 56.274 57.345 -0.220 0.000 1.353 274 W CB 1.173 30.369 29.460 -0.439 0.000 1.276 274 W HN 0.256 nan 8.180 nan 0.000 0.417 275 V N 6.073 126.207 119.914 0.367 0.000 2.387 275 V HA 0.284 4.243 4.120 -0.268 0.000 0.260 275 V C 0.408 176.711 176.094 0.349 0.000 1.054 275 V CA 0.547 63.008 62.300 0.268 0.000 0.967 275 V CB 0.548 32.466 31.823 0.158 0.000 1.036 275 V HN 0.456 nan 8.190 nan 0.000 0.481 276 T N 2.886 117.595 114.554 0.258 0.000 2.933 276 T HA 0.331 4.520 4.350 -0.268 0.000 0.305 276 T C 0.627 175.398 174.700 0.119 0.000 1.092 276 T CA -0.579 61.642 62.100 0.203 0.000 1.008 276 T CB 1.859 70.790 68.868 0.106 0.000 1.102 276 T HN 0.720 nan 8.240 nan 0.000 0.469 277 E N 2.220 122.446 120.200 0.043 0.000 2.482 277 E HA -0.009 4.180 4.350 -0.268 0.000 0.196 277 E C 0.393 176.934 176.600 -0.098 0.000 1.047 277 E CA 0.497 56.888 56.400 -0.014 0.000 0.869 277 E CB 0.065 29.726 29.700 -0.064 0.000 0.836 277 E HN 0.711 nan 8.360 nan 0.000 0.520 278 Y N 0.251 120.534 120.300 -0.027 0.000 2.571 278 Y HA -0.056 4.332 4.550 -0.271 0.000 0.294 278 Y C 2.248 178.098 175.900 -0.083 0.000 1.141 278 Y CA 0.504 58.555 58.100 -0.082 0.000 1.308 278 Y CB 0.174 38.542 38.460 -0.153 0.000 1.002 278 Y HN 0.085 nan 8.280 nan 0.000 0.551 279 A N -1.159 121.714 122.820 0.089 0.000 2.169 279 A HA 0.012 4.171 4.320 -0.268 0.000 0.212 279 A C 1.026 178.716 177.584 0.176 0.000 1.153 279 A CA 0.070 52.177 52.037 0.117 0.000 0.756 279 A CB -0.893 18.198 19.000 0.153 0.000 0.813 279 A HN 0.322 nan 8.150 nan 0.000 0.471 280 c N 0.131 118.765 118.600 0.056 0.000 2.563 280 c HA 0.466 4.875 4.570 -0.268 0.000 0.358 280 c C 0.827 174.731 174.090 -0.309 0.000 1.336 280 c CA -0.541 55.759 56.329 -0.049 0.000 2.454 280 c CB -0.174 42.339 42.510 0.005 0.000 2.448 280 c HN 0.799 nan 8.230 nan 0.000 0.670 281 H N -0.160 118.628 119.070 -0.471 0.000 2.815 281 H HA 0.210 4.606 4.556 -0.265 0.000 0.350 281 H C 1.216 176.475 175.328 -0.116 0.000 1.080 281 H CA -0.143 55.615 56.048 -0.483 0.000 1.433 281 H CB 0.457 30.048 29.762 -0.285 0.000 1.432 281 H HN 0.613 nan 8.280 nan 0.000 0.592 282 R N 1.493 121.955 120.500 -0.065 0.000 2.096 282 R HA -0.196 3.983 4.340 -0.268 0.000 0.240 282 R C 0.978 177.283 176.300 0.008 0.000 1.139 282 R CA 2.001 58.087 56.100 -0.023 0.000 0.952 282 R CB -0.255 30.056 30.300 0.017 0.000 0.854 282 R HN 0.969 nan 8.270 nan 0.000 0.436 283 D N -0.766 119.702 120.400 0.113 0.000 2.403 283 D HA -0.209 4.270 4.640 -0.268 0.000 0.227 283 D C 1.239 177.581 176.300 0.070 0.000 0.995 283 D CA 0.626 54.715 54.000 0.148 0.000 0.928 283 D CB -0.306 40.624 40.800 0.218 0.000 0.887 283 D HN 0.445 nan 8.370 nan 0.000 0.529 284 Y N 0.836 120.926 120.300 -0.351 0.000 2.510 284 Y HA 0.239 4.626 4.550 -0.271 0.000 0.273 284 Y C 1.576 177.456 175.900 -0.034 0.000 1.119 284 Y CA 0.266 58.138 58.100 -0.380 0.000 1.286 284 Y CB 0.145 38.057 38.460 -0.914 0.000 1.061 284 Y HN -0.131 nan 8.280 nan 0.000 0.542 285 L N -0.491 120.654 121.223 -0.130 0.000 2.701 285 L HA 0.318 4.497 4.340 -0.268 0.000 0.238 285 L C -0.187 176.624 176.870 -0.098 0.000 1.106 285 L CA 0.140 54.868 54.840 -0.186 0.000 0.898 285 L CB 0.398 42.333 42.059 -0.207 0.000 1.188 285 L HN -0.088 nan 8.230 nan 0.000 0.508 286 E N -0.862 119.344 120.200 0.009 0.000 2.393 286 E HA 0.571 4.760 4.350 -0.268 0.000 0.273 286 E C -1.048 175.588 176.600 0.060 0.000 0.918 286 E CA -0.440 55.946 56.400 -0.024 0.000 0.773 286 E CB 2.689 32.393 29.700 0.007 0.000 1.275 286 E HN -0.100 nan 8.360 nan 0.000 0.451 287 S N 0.114 115.782 115.700 -0.053 0.000 2.595 287 S HA 0.408 4.718 4.470 -0.268 0.000 0.281 287 S C -0.532 174.053 174.600 -0.025 0.000 1.117 287 S CA -0.691 57.505 58.200 -0.007 0.000 0.873 287 S CB 1.196 64.337 63.200 -0.099 0.000 1.108 287 S HN 0.544 nan 8.310 nan 0.000 0.477 288 R N 1.386 121.883 120.500 -0.004 0.000 2.466 288 R HA 0.277 4.456 4.340 -0.268 0.000 0.279 288 R C 0.219 176.490 176.300 -0.049 0.000 0.976 288 R CA -0.022 56.067 56.100 -0.019 0.000 1.081 288 R CB 0.331 30.636 30.300 0.008 0.000 1.215 288 R HN 0.661 nan 8.270 nan 0.000 0.546 289 S N -1.862 113.799 115.700 -0.064 0.000 2.740 289 S HA 0.225 4.534 4.470 -0.268 0.000 0.300 289 S C 0.284 174.815 174.600 -0.116 0.000 1.147 289 S CA -0.892 57.263 58.200 -0.074 0.000 0.871 289 S CB 1.568 64.736 63.200 -0.052 0.000 1.173 289 S HN 0.136 nan 8.310 nan 0.000 0.510 290 c N 2.702 121.230 118.600 -0.119 0.000 2.305 290 c HA 0.650 5.059 4.570 -0.268 0.000 0.361 290 c C 0.839 174.812 174.090 -0.194 0.000 1.312 290 c CA 0.085 56.313 56.329 -0.167 0.000 1.705 290 c CB -2.648 39.770 42.510 -0.152 0.000 1.882 290 c HN 0.812 nan 8.230 nan 0.000 0.587 291 S N -0.006 115.593 115.700 -0.169 0.000 2.536 291 S HA 0.786 5.096 4.470 -0.268 0.000 0.271 291 S C -1.317 173.184 174.600 -0.166 0.000 1.134 291 S CA -0.626 57.474 58.200 -0.167 0.000 0.897 291 S CB 1.085 64.214 63.200 -0.120 0.000 1.094 291 S HN 0.257 nan 8.310 nan 0.000 0.473 292 L N 2.687 123.794 121.223 -0.192 0.000 2.362 292 L HA 0.739 4.918 4.340 -0.268 0.000 0.271 292 L C 0.097 176.984 176.870 0.029 0.000 1.002 292 L CA -0.799 53.925 54.840 -0.192 0.000 0.818 292 L CB 2.431 44.219 42.059 -0.452 0.000 1.298 292 L HN 0.962 nan 8.230 nan 0.000 0.420 293 S N -0.139 115.727 115.700 0.277 0.000 2.638 293 S HA 0.377 4.686 4.470 -0.268 0.000 0.298 293 S C 0.604 175.239 174.600 0.059 0.000 1.111 293 S CA -0.716 57.541 58.200 0.094 0.000 1.027 293 S CB 1.870 65.103 63.200 0.054 0.000 1.064 293 S HN 0.525 nan 8.310 nan 0.000 0.525 294 S N 0.845 116.552 115.700 0.011 0.000 2.402 294 S HA -0.000 4.309 4.470 -0.268 0.000 0.229 294 S C 2.059 176.673 174.600 0.024 0.000 1.021 294 S CA 0.941 59.147 58.200 0.009 0.000 0.974 294 S CB -0.697 62.502 63.200 -0.002 0.000 0.800 294 S HN 0.874 nan 8.310 nan 0.000 0.484 295 A N 1.006 123.830 122.820 0.007 0.000 1.897 295 A HA -0.077 4.082 4.320 -0.268 0.000 0.215 295 A C 2.065 179.643 177.584 -0.010 0.000 1.181 295 A CA 1.317 53.356 52.037 0.003 0.000 0.620 295 A CB -0.424 18.571 19.000 -0.008 0.000 0.821 295 A HN 0.513 nan 8.150 nan 0.000 0.443 296 Q N -1.997 117.744 119.800 -0.098 0.000 2.259 296 Q HA -0.049 4.130 4.340 -0.268 0.000 0.201 296 Q C 1.344 177.168 176.000 -0.294 0.000 0.938 296 Q CA 0.670 56.331 55.803 -0.237 0.000 0.872 296 Q CB 0.100 28.550 28.738 -0.481 0.000 0.971 296 Q HN 0.809 nan 8.270 nan 0.000 0.494 297 H N -0.810 118.264 119.070 0.006 0.000 2.705 297 H HA 0.143 4.539 4.556 -0.268 0.000 0.269 297 H C -0.144 175.078 175.328 -0.177 0.000 0.998 297 H CA 0.665 56.602 56.048 -0.186 0.000 1.193 297 H CB 0.768 30.395 29.762 -0.225 0.000 1.485 297 H HN 0.320 nan 8.280 nan 0.000 0.521 298 D N 0.313 120.770 120.400 0.094 0.000 2.981 298 D HA -0.151 4.328 4.640 -0.268 0.000 0.223 298 D C -0.950 175.347 176.300 -0.005 0.000 1.151 298 D CA 0.621 54.685 54.000 0.107 0.000 0.827 298 D CB -0.823 40.146 40.800 0.281 0.000 1.101 298 D HN 0.164 nan 8.370 nan 0.000 0.426 299 V N -0.594 119.283 119.914 -0.061 0.000 2.966 299 V HA 0.683 4.642 4.120 -0.268 0.000 0.288 299 V C -1.381 174.619 176.094 -0.158 0.000 1.380 299 V CA -0.153 62.039 62.300 -0.179 0.000 0.966 299 V CB 1.885 33.453 31.823 -0.425 0.000 1.115 299 V HN 0.282 nan 8.190 nan 0.000 0.436 300 A N 5.451 128.179 122.820 -0.153 0.000 2.276 300 A HA 0.914 5.073 4.320 -0.268 0.000 0.316 300 A C -1.072 176.411 177.584 -0.167 0.000 1.229 300 A CA -0.415 51.548 52.037 -0.124 0.000 0.851 300 A CB 1.409 20.361 19.000 -0.079 0.000 1.165 300 A HN 1.169 nan 8.150 nan 0.000 0.513 301 V N 2.444 122.252 119.914 -0.176 0.000 2.932 301 V HA 0.522 4.481 4.120 -0.268 0.000 0.307 301 V C -1.463 174.510 176.094 -0.201 0.000 1.147 301 V CA -0.654 61.524 62.300 -0.204 0.000 0.951 301 V CB 2.362 34.025 31.823 -0.267 0.000 1.031 301 V HN 0.948 nan 8.190 nan 0.000 0.426 302 D N 3.165 123.432 120.400 -0.222 0.000 2.616 302 D HA 0.410 4.889 4.640 -0.268 0.000 0.238 302 D C -0.080 176.003 176.300 -0.362 0.000 1.354 302 D CA -0.300 53.548 54.000 -0.253 0.000 0.970 302 D CB 2.046 42.717 40.800 -0.215 0.000 1.369 302 D HN 0.429 nan 8.370 nan 0.000 0.585 303 L N 2.994 123.995 121.223 -0.371 0.000 2.640 303 L HA 0.091 4.271 4.340 -0.268 0.000 0.230 303 L C 2.011 178.670 176.870 -0.351 0.000 1.123 303 L CA 0.007 54.581 54.840 -0.444 0.000 0.900 303 L CB 0.259 42.000 42.059 -0.530 0.000 1.146 303 L HN 0.335 nan 8.230 nan 0.000 0.484 304 Q N 1.957 121.584 119.800 -0.288 0.000 2.096 304 Q HA -0.139 4.040 4.340 -0.268 0.000 0.204 304 Q C -0.640 175.245 176.000 -0.193 0.000 0.982 304 Q CA 1.962 57.651 55.803 -0.191 0.000 0.850 304 Q CB -0.957 27.688 28.738 -0.155 0.000 0.901 304 Q HN 0.254 nan 8.270 nan 0.000 0.422 305 P HA -0.165 nan 4.420 nan 0.000 0.221 305 P C 0.721 177.973 177.300 -0.080 0.000 1.145 305 P CA 1.076 63.999 63.100 -0.295 0.000 0.795 305 P CB -0.052 31.239 31.700 -0.681 0.000 0.775 306 L N -0.235 120.943 121.223 -0.075 0.000 2.478 306 L HA -0.012 4.167 4.340 -0.268 0.000 0.223 306 L C 1.830 178.873 176.870 0.288 0.000 1.140 306 L CA 0.176 55.136 54.840 0.200 0.000 0.842 306 L CB -0.646 41.455 42.059 0.070 0.000 0.953 306 L HN 0.071 nan 8.230 nan 0.000 0.452 313 D N 1.636 122.001 120.400 -0.059 0.000 3.557 313 D HA 0.503 4.982 4.640 -0.268 0.000 0.331 313 D C -0.677 175.548 176.300 -0.125 0.000 1.442 313 D CA 0.010 53.956 54.000 -0.090 0.000 0.971 313 D CB 0.102 40.832 40.800 -0.116 0.000 1.423 313 D HN 0.259 nan 8.370 nan 0.000 0.604 314 S N -0.248 115.316 115.700 -0.226 0.000 2.516 314 S HA 0.198 4.507 4.470 -0.268 0.000 0.282 314 S C 0.625 174.997 174.600 -0.380 0.000 1.286 314 S CA -0.599 57.372 58.200 -0.380 0.000 1.066 314 S CB 0.332 63.039 63.200 -0.820 0.000 0.884 314 S HN 0.453 nan 8.310 nan 0.000 0.491 315 L N 2.888 124.033 121.223 -0.131 0.000 2.660 315 L HA 0.337 4.516 4.340 -0.268 0.000 0.238 315 L C -0.030 176.908 176.870 0.113 0.000 1.161 315 L CA 0.273 55.112 54.840 -0.001 0.000 0.937 315 L CB -1.552 40.566 42.059 0.097 0.000 1.122 315 L HN 0.786 nan 8.230 nan 0.000 0.435 316 F N -3.995 115.945 119.950 -0.017 0.000 2.603 316 F HA 0.683 5.049 4.527 -0.268 0.000 0.317 316 F C -0.579 175.242 175.800 0.034 0.000 1.066 316 F CA -1.924 56.129 58.000 0.089 0.000 0.941 316 F CB 0.661 39.718 39.000 0.094 0.000 1.291 316 F HN -0.275 nan 8.300 nan 0.000 0.472 317 Y N 0.091 120.521 120.300 0.217 0.000 2.403 317 Y HA 0.638 5.027 4.550 -0.267 0.000 0.323 317 Y C 0.502 176.515 175.900 0.188 0.000 1.226 317 Y CA -0.713 57.429 58.100 0.070 0.000 1.235 317 Y CB 2.015 40.436 38.460 -0.065 0.000 1.248 317 Y HN 0.813 nan 8.280 nan 0.000 0.489 318 T N -1.581 113.104 114.554 0.220 0.000 2.886 318 T HA 0.716 4.906 4.350 -0.268 0.000 0.292 318 T C -0.880 173.860 174.700 0.067 0.000 1.012 318 T CA -0.869 61.310 62.100 0.132 0.000 0.982 318 T CB 1.198 70.154 68.868 0.147 0.000 1.018 318 T HN 0.449 nan 8.240 nan 0.000 0.451 319 S N 2.869 118.615 115.700 0.077 0.000 2.707 319 S HA 0.414 4.723 4.470 -0.268 0.000 0.312 319 S C -0.531 174.153 174.600 0.140 0.000 1.116 319 S CA -0.866 57.433 58.200 0.164 0.000 1.078 319 S CB 1.102 64.520 63.200 0.364 0.000 0.997 319 S HN 0.715 nan 8.310 nan 0.000 0.477 320 E N 2.101 122.355 120.200 0.090 0.000 2.338 320 E HA 0.606 4.795 4.350 -0.268 0.000 0.272 320 E C -0.045 176.619 176.600 0.106 0.000 1.029 320 E CA -0.139 56.294 56.400 0.055 0.000 0.872 320 E CB 1.502 31.223 29.700 0.035 0.000 1.015 320 E HN 0.672 nan 8.360 nan 0.000 0.417 321 A N 2.638 125.498 122.820 0.066 0.000 2.435 321 A HA 0.367 4.526 4.320 -0.268 0.000 0.296 321 A C 0.560 178.186 177.584 0.070 0.000 1.147 321 A CA -0.618 51.487 52.037 0.114 0.000 0.775 321 A CB 0.949 19.977 19.000 0.046 0.000 1.340 321 A HN 0.457 nan 8.150 nan 0.000 0.427 322 D N 0.110 120.573 120.400 0.105 0.000 2.092 322 D HA -0.142 4.337 4.640 -0.268 0.000 0.193 322 D C 1.257 177.539 176.300 -0.029 0.000 0.994 322 D CA 2.219 56.248 54.000 0.049 0.000 0.828 322 D CB 0.177 41.022 40.800 0.074 0.000 0.963 322 D HN 0.745 nan 8.370 nan 0.000 0.450 323 E N -1.720 118.444 120.200 -0.061 0.000 2.389 323 E HA 0.073 4.262 4.350 -0.268 0.000 0.199 323 E C -0.059 176.175 176.600 -0.609 0.000 0.978 323 E CA 0.060 56.261 56.400 -0.331 0.000 0.912 323 E CB 0.674 30.115 29.700 -0.432 0.000 0.907 323 E HN 0.272 nan 8.360 nan 0.000 0.494 324 Y N -0.475 119.731 120.300 -0.156 0.000 2.665 324 Y HA 0.455 4.845 4.550 -0.267 0.000 0.336 324 Y C -0.057 175.599 175.900 -0.408 0.000 1.085 324 Y CA -1.115 56.787 58.100 -0.331 0.000 1.096 324 Y CB 1.879 40.005 38.460 -0.558 0.000 1.301 324 Y HN -0.369 nan 8.280 nan 0.000 0.493 325 T N 0.915 115.258 114.554 -0.352 0.000 2.848 325 T HA 0.474 4.663 4.350 -0.268 0.000 0.285 325 T C -1.700 172.594 174.700 -0.675 0.000 0.995 325 T CA -0.765 61.088 62.100 -0.412 0.000 0.970 325 T CB 0.270 68.926 68.868 -0.353 0.000 0.976 325 T HN 0.296 nan 8.240 nan 0.000 0.441 326 Y N 1.865 121.947 120.300 -0.364 0.000 2.328 326 Y HA 0.511 4.900 4.550 -0.268 0.000 0.337 326 Y C -0.581 175.124 175.900 -0.325 0.000 0.966 326 Y CA -1.055 56.894 58.100 -0.252 0.000 1.136 326 Y CB 0.945 39.436 38.460 0.052 0.000 1.170 326 Y HN 0.569 nan 8.280 nan 0.000 0.470 327 Y N 3.783 124.154 120.300 0.118 0.000 2.331 327 Y HA 0.502 4.891 4.550 -0.269 0.000 0.338 327 Y C -0.407 175.532 175.900 0.065 0.000 0.976 327 Y CA -0.967 57.201 58.100 0.114 0.000 1.137 327 Y CB 0.930 39.384 38.460 -0.010 0.000 1.172 327 Y HN 0.376 nan 8.280 nan 0.000 0.478 328 L N 2.985 124.354 121.223 0.242 0.000 2.296 328 L HA 0.479 4.658 4.340 -0.268 0.000 0.286 328 L C 0.006 177.009 176.870 0.223 0.000 1.023 328 L CA -0.652 54.249 54.840 0.103 0.000 0.812 328 L CB 1.774 43.813 42.059 -0.033 0.000 1.223 328 L HN 0.522 nan 8.230 nan 0.000 0.421 329 S N 3.994 119.742 115.700 0.081 0.000 2.577 329 S HA 0.549 4.859 4.470 -0.268 0.000 0.294 329 S C -0.517 174.100 174.600 0.028 0.000 1.161 329 S CA -0.474 57.796 58.200 0.116 0.000 1.143 329 S CB 0.070 63.295 63.200 0.042 0.000 0.991 329 S HN 0.369 nan 8.310 nan 0.000 0.475 330 I N 2.995 123.653 120.570 0.146 0.000 2.566 330 I HA 0.399 4.408 4.170 -0.268 0.000 0.303 330 I C 0.554 176.751 176.117 0.133 0.000 0.983 330 I CA -0.263 61.125 61.300 0.148 0.000 1.235 330 I CB 1.113 39.223 38.000 0.184 0.000 1.386 330 I HN 0.767 nan 8.210 nan 0.000 0.494 331 c N 5.821 124.501 118.600 0.134 0.000 3.200 331 c HA -0.045 4.364 4.570 -0.268 0.000 0.263 331 c C 1.537 175.655 174.090 0.048 0.000 1.345 331 c CA 0.579 56.945 56.329 0.061 0.000 2.274 331 c CB -2.796 39.709 42.510 -0.009 0.000 1.459 331 c HN 1.354 nan 8.230 nan 0.000 0.501 332 G N -0.640 108.191 108.800 0.052 0.000 2.234 332 G HA2 -0.045 3.754 3.960 -0.268 0.000 0.260 332 G HA3 -0.045 3.754 3.960 -0.268 0.000 0.260 332 G C 0.641 175.573 174.900 0.053 0.000 0.987 332 G CA 0.640 45.762 45.100 0.037 0.000 0.625 332 G HN 1.935 nan 8.290 nan 0.000 0.532 333 G N -0.183 108.670 108.800 0.087 0.000 2.680 333 G HA2 0.442 4.241 3.960 -0.268 0.000 0.274 333 G HA3 0.442 4.241 3.960 -0.268 0.000 0.274 333 G C 0.251 175.210 174.900 0.099 0.000 1.292 333 G CA 0.932 46.105 45.100 0.122 0.000 1.007 333 G HN 1.071 nan 8.290 nan 0.000 0.578 334 S N -0.257 115.519 115.700 0.128 0.000 2.503 334 S HA 0.406 4.716 4.470 -0.268 0.000 0.301 334 S C -0.104 174.564 174.600 0.113 0.000 1.087 334 S CA -0.648 57.607 58.200 0.091 0.000 1.042 334 S CB 1.893 65.140 63.200 0.078 0.000 1.043 334 S HN 0.553 nan 8.310 nan 0.000 0.489 335 Q N 1.101 120.887 119.800 -0.022 0.000 2.407 335 Q HA 0.466 4.645 4.340 -0.268 0.000 0.214 335 Q C 0.121 175.804 176.000 -0.529 0.000 1.043 335 Q CA -0.313 55.384 55.803 -0.177 0.000 0.983 335 Q CB 0.650 29.277 28.738 -0.186 0.000 1.211 335 Q HN 0.827 nan 8.270 nan 0.000 0.564 336 A N 1.753 123.922 122.820 -1.085 0.000 2.401 336 A HA 0.271 4.430 4.320 -0.268 0.000 0.259 336 A C -1.550 175.553 177.584 -0.801 0.000 1.103 336 A CA -1.141 49.878 52.037 -1.696 0.000 0.789 336 A CB -0.113 17.539 19.000 -2.247 0.000 1.035 336 A HN 0.452 nan 8.150 nan 0.000 0.491 337 P HA -0.223 nan 4.420 nan 0.000 0.218 337 P C 1.259 178.390 177.300 -0.282 0.000 1.147 337 P CA 1.126 64.048 63.100 -0.296 0.000 0.827 337 P CB 0.053 31.640 31.700 -0.188 0.000 0.778 338 I N -1.589 118.756 120.570 -0.375 0.000 2.493 338 I HA -0.173 3.837 4.170 -0.268 0.000 0.254 338 I C 1.270 177.249 176.117 -0.229 0.000 1.160 338 I CA 1.546 62.681 61.300 -0.275 0.000 1.445 338 I CB -0.336 37.487 38.000 -0.296 0.000 1.086 338 I HN -0.051 nan 8.210 nan 0.000 0.433 339 c N 0.630 119.056 118.600 -0.289 0.000 3.038 339 c HA 0.298 4.707 4.570 -0.268 0.000 0.279 339 c C 1.237 175.228 174.090 -0.165 0.000 1.276 339 c CA -0.418 55.794 56.329 -0.196 0.000 1.697 339 c CB -1.919 40.474 42.510 -0.195 0.000 2.032 339 c HN 0.390 nan 8.230 nan 0.000 0.636 340 N N 2.412 121.005 118.700 -0.179 0.000 2.926 340 N HA -0.018 4.562 4.740 -0.268 0.000 0.284 340 N C 1.496 176.948 175.510 -0.096 0.000 1.303 340 N CA 0.287 53.257 53.050 -0.133 0.000 1.062 340 N CB 0.068 38.474 38.487 -0.134 0.000 1.389 340 N HN 0.624 nan 8.380 nan 0.000 0.538 341 K N -1.962 118.386 120.400 -0.086 0.000 2.567 341 K HA 0.211 4.370 4.320 -0.268 0.000 0.218 341 K C 0.461 177.028 176.600 -0.055 0.000 1.440 341 K CA 0.205 56.454 56.287 -0.064 0.000 0.995 341 K CB 0.675 33.139 32.500 -0.060 0.000 1.186 341 K HN -0.135 nan 8.250 nan 0.000 0.593 342 K N 0.850 121.213 120.400 -0.061 0.000 2.201 342 K HA 0.314 4.473 4.320 -0.268 0.000 0.267 342 K C -1.089 175.478 176.600 -0.056 0.000 0.975 342 K CA -0.333 55.923 56.287 -0.052 0.000 1.293 342 K CB 0.372 32.840 32.500 -0.052 0.000 3.096 342 K HN 0.113 nan 8.250 nan 0.000 1.038 343 D N 0.045 120.411 120.400 -0.057 0.000 2.764 343 D HA 0.534 5.013 4.640 -0.268 0.000 0.227 343 D C -1.917 174.339 176.300 -0.072 0.000 1.347 343 D CA -0.177 53.786 54.000 -0.063 0.000 0.953 343 D CB 1.489 42.255 40.800 -0.055 0.000 1.476 343 D HN 0.537 nan 8.370 nan 0.000 0.585 344 A N 1.950 124.716 122.820 -0.089 0.000 2.604 344 A HA 0.711 4.871 4.320 -0.268 0.000 0.295 344 A C -0.174 177.313 177.584 -0.163 0.000 1.067 344 A CA 0.057 52.026 52.037 -0.113 0.000 0.683 344 A CB 1.352 20.295 19.000 -0.094 0.000 1.281 344 A HN 0.486 nan 8.150 nan 0.000 0.407 345 A N 0.173 122.823 122.820 -0.282 0.000 1.997 345 A HA 0.520 4.679 4.320 -0.268 0.000 0.212 345 A C 0.438 177.803 177.584 -0.365 0.000 1.178 345 A CA 1.244 52.991 52.037 -0.485 0.000 0.698 345 A CB -0.034 18.202 19.000 -1.273 0.000 0.842 345 A HN 1.243 nan 8.150 nan 0.000 0.458 346 V N -0.444 119.307 119.914 -0.271 0.000 2.487 346 V HA 0.452 4.411 4.120 -0.268 0.000 0.298 346 V C -0.888 175.174 176.094 -0.054 0.000 1.028 346 V CA -0.833 61.390 62.300 -0.128 0.000 0.860 346 V CB 0.955 32.727 31.823 -0.085 0.000 0.991 346 V HN 0.363 nan 8.190 nan 0.000 0.427 347 c N 5.172 123.780 118.600 0.013 0.000 2.482 347 c HA 0.644 5.053 4.570 -0.268 0.000 0.317 347 c C -0.483 173.590 174.090 -0.027 0.000 1.197 347 c CA -0.354 55.976 56.329 0.001 0.000 1.432 347 c CB 1.316 43.842 42.510 0.027 0.000 2.062 347 c HN 1.010 nan 8.230 nan 0.000 0.471 348 Q N 4.051 123.762 119.800 -0.149 0.000 2.316 348 Q HA 0.754 4.933 4.340 -0.268 0.000 0.264 348 Q C -1.654 174.234 176.000 -0.188 0.000 0.987 348 Q CA -0.409 55.174 55.803 -0.367 0.000 0.852 348 Q CB 1.755 30.156 28.738 -0.562 0.000 1.287 348 Q HN 0.693 nan 8.270 nan 0.000 0.448 349 V N 4.232 124.054 119.914 -0.153 0.000 2.525 349 V HA 0.334 4.293 4.120 -0.268 0.000 0.299 349 V C -0.389 175.748 176.094 0.072 0.000 1.034 349 V CA -0.944 61.360 62.300 0.006 0.000 0.863 349 V CB 1.658 33.522 31.823 0.069 0.000 0.999 349 V HN 0.735 nan 8.190 nan 0.000 0.423 350 K N 3.442 123.921 120.400 0.133 0.000 2.379 350 K HA 0.237 4.396 4.320 -0.268 0.000 0.284 350 K C 0.928 177.452 176.600 -0.126 0.000 1.044 350 K CA -0.189 56.068 56.287 -0.049 0.000 0.974 350 K CB 0.737 33.215 32.500 -0.037 0.000 0.962 350 K HN 0.619 nan 8.250 nan 0.000 0.474 351 K N 2.331 122.601 120.400 -0.216 0.000 2.057 351 K HA -0.125 4.034 4.320 -0.268 0.000 0.206 351 K C 1.653 178.186 176.600 -0.112 0.000 1.050 351 K CA 1.368 57.574 56.287 -0.136 0.000 0.935 351 K CB -0.026 32.389 32.500 -0.142 0.000 0.715 351 K HN 0.655 nan 8.250 nan 0.000 0.439 352 A N 1.372 124.103 122.820 -0.148 0.000 2.248 352 A HA -0.114 4.045 4.320 -0.268 0.000 0.210 352 A C 0.101 177.644 177.584 -0.068 0.000 1.174 352 A CA 1.137 53.113 52.037 -0.101 0.000 0.750 352 A CB -0.089 18.843 19.000 -0.113 0.000 0.780 352 A HN 0.352 nan 8.150 nan 0.000 0.478 353 D N -2.425 117.937 120.400 -0.063 0.000 2.914 353 D HA 0.035 4.515 4.640 -0.268 0.000 0.236 353 D C 0.486 176.775 176.300 -0.020 0.000 1.405 353 D CA 0.424 54.404 54.000 -0.033 0.000 0.900 353 D CB -0.250 40.537 40.800 -0.023 0.000 1.518 353 D HN -0.094 nan 8.370 nan 0.000 0.548 354 S N 1.111 116.801 115.700 -0.017 0.000 2.512 354 S HA -0.210 4.099 4.470 -0.268 0.000 0.253 354 S C 1.852 176.451 174.600 -0.002 0.000 0.984 354 S CA 2.233 60.430 58.200 -0.005 0.000 0.962 354 S CB -0.337 62.861 63.200 -0.003 0.000 0.747 354 S HN 0.631 nan 8.310 nan 0.000 0.525 355 T N -1.548 113.005 114.554 -0.002 0.000 2.995 355 T HA 0.035 4.224 4.350 -0.268 0.000 0.269 355 T C 0.853 175.557 174.700 0.007 0.000 1.091 355 T CA 0.378 62.477 62.100 -0.001 0.000 1.128 355 T CB -0.299 68.568 68.868 -0.001 0.000 0.891 355 T HN 0.486 nan 8.240 nan 0.000 0.492 356 Q N 1.300 121.112 119.800 0.019 0.000 2.361 356 Q HA 0.455 4.635 4.340 -0.268 0.000 0.250 356 Q C -1.648 174.371 176.000 0.032 0.000 1.023 356 Q CA -0.411 55.413 55.803 0.036 0.000 0.915 356 Q CB 0.693 29.473 28.738 0.070 0.000 1.238 356 Q HN 0.265 nan 8.270 nan 0.000 0.451 357 V N 5.451 125.372 119.914 0.011 0.000 2.407 357 V HA 0.416 4.375 4.120 -0.268 0.000 0.291 357 V C -0.429 175.654 176.094 -0.018 0.000 1.018 357 V CA -0.824 61.472 62.300 -0.008 0.000 0.842 357 V CB 1.480 33.291 31.823 -0.020 0.000 0.996 357 V HN 0.574 nan 8.190 nan 0.000 0.426 358 K N 3.391 123.767 120.400 -0.041 0.000 2.270 358 K HA 0.593 4.752 4.320 -0.268 0.000 0.255 358 K C -0.776 175.787 176.600 -0.062 0.000 0.936 358 K CA -0.765 55.496 56.287 -0.043 0.000 0.809 358 K CB 2.678 35.150 32.500 -0.046 0.000 1.131 358 K HN 0.377 nan 8.250 nan 0.000 0.427 359 V N 2.572 122.464 119.914 -0.037 0.000 2.427 359 V HA 0.119 4.079 4.120 -0.268 0.000 0.268 359 V C 1.051 177.128 176.094 -0.028 0.000 1.046 359 V CA -0.028 62.248 62.300 -0.041 0.000 0.970 359 V CB 0.767 32.570 31.823 -0.032 0.000 1.001 359 V HN 0.893 nan 8.190 nan 0.000 0.476 360 A N 4.099 126.889 122.820 -0.051 0.000 2.387 360 A HA 0.699 4.859 4.320 -0.268 0.000 0.234 360 A C 0.898 178.521 177.584 0.065 0.000 1.253 360 A CA 0.492 52.520 52.037 -0.015 0.000 0.894 360 A CB -0.005 18.870 19.000 -0.207 0.000 0.963 360 A HN 1.213 nan 8.150 nan 0.000 0.508 361 G N -0.539 108.269 108.800 0.013 0.000 2.402 361 G HA2 0.459 4.258 3.960 -0.268 0.000 0.301 361 G HA3 0.459 4.258 3.960 -0.268 0.000 0.301 361 G C -1.270 173.594 174.900 -0.061 0.000 1.615 361 G CA -1.007 44.112 45.100 0.031 0.000 0.889 361 G HN 0.245 nan 8.290 nan 0.000 0.647 362 R N 2.638 123.108 120.500 -0.050 0.000 2.664 362 R HA 0.509 4.688 4.340 -0.268 0.000 0.286 362 R C -1.550 174.740 176.300 -0.015 0.000 0.967 362 R CA -2.004 54.046 56.100 -0.082 0.000 0.933 362 R CB 2.865 33.109 30.300 -0.095 0.000 1.146 362 R HN 0.354 nan 8.270 nan 0.000 0.468 363 P HA -0.190 nan 4.420 nan 0.000 0.216 363 P C 0.281 177.602 177.300 0.035 0.000 1.150 363 P CA 1.456 64.595 63.100 0.065 0.000 0.837 363 P CB 0.428 32.123 31.700 -0.008 0.000 0.786 364 Q N -0.689 119.078 119.800 -0.055 0.000 2.472 364 Q HA 0.026 4.205 4.340 -0.268 0.000 0.208 364 Q C 0.168 176.048 176.000 -0.200 0.000 0.958 364 Q CA 0.671 56.417 55.803 -0.094 0.000 0.932 364 Q CB -0.561 28.129 28.738 -0.081 0.000 1.007 364 Q HN 0.268 nan 8.270 nan 0.000 0.508 365 N N 0.668 119.151 118.700 -0.362 0.000 2.990 365 N HA 0.257 4.836 4.740 -0.268 0.000 0.288 365 N C -1.434 173.479 175.510 -0.994 0.000 1.624 365 N CA -0.335 52.126 53.050 -0.981 0.000 0.961 365 N CB 0.787 38.414 38.487 -1.434 0.000 1.259 365 N HN 0.119 nan 8.380 nan 0.000 0.489 366 L N -1.454 119.487 121.223 -0.470 0.000 2.365 366 L HA 0.827 5.006 4.340 -0.268 0.000 0.273 366 L C -0.510 176.270 176.870 -0.151 0.000 1.000 366 L CA -0.220 54.362 54.840 -0.429 0.000 0.819 366 L CB 2.103 43.826 42.059 -0.559 0.000 1.284 366 L HN -0.065 nan 8.230 nan 0.000 0.418 367 T N 5.259 119.758 114.554 -0.092 0.000 2.881 367 T HA 0.574 4.764 4.350 -0.268 0.000 0.291 367 T C -1.138 173.514 174.700 -0.079 0.000 0.990 367 T CA -0.167 61.931 62.100 -0.003 0.000 0.976 367 T CB 1.210 70.145 68.868 0.113 0.000 0.970 367 T HN 0.706 nan 8.240 nan 0.000 0.438 368 L N 4.018 125.178 121.223 -0.104 0.000 2.272 368 L HA 0.720 4.899 4.340 -0.268 0.000 0.289 368 L C -0.140 176.666 176.870 -0.107 0.000 1.032 368 L CA -0.361 54.407 54.840 -0.120 0.000 0.810 368 L CB 0.797 42.747 42.059 -0.182 0.000 1.205 368 L HN 0.590 nan 8.230 nan 0.000 0.422 369 R N 3.917 124.387 120.500 -0.051 0.000 2.686 369 R HA 0.458 4.637 4.340 -0.268 0.000 0.286 369 R C -2.105 174.187 176.300 -0.012 0.000 0.969 369 R CA -0.720 55.350 56.100 -0.049 0.000 0.898 369 R CB 1.601 31.899 30.300 -0.004 0.000 1.183 369 R HN 0.671 nan 8.270 nan 0.000 0.456 370 Y N 1.857 122.033 120.300 -0.207 0.000 2.346 370 Y HA 0.507 4.895 4.550 -0.270 0.000 0.332 370 Y C -1.344 174.398 175.900 -0.262 0.000 0.985 370 Y CA -0.143 57.838 58.100 -0.199 0.000 1.112 370 Y CB 2.069 40.393 38.460 -0.227 0.000 1.170 370 Y HN 0.594 nan 8.280 nan 0.000 0.447 371 S N 4.467 119.743 115.700 -0.707 0.000 2.560 371 S HA 0.346 4.655 4.470 -0.268 0.000 0.283 371 S C -1.501 172.796 174.600 -0.505 0.000 1.141 371 S CA -0.571 57.258 58.200 -0.617 0.000 0.902 371 S CB 0.668 63.322 63.200 -0.910 0.000 1.104 371 S HN 0.784 nan 8.310 nan 0.000 0.454 372 D N 2.841 123.047 120.400 -0.324 0.000 2.751 372 D HA -0.151 4.328 4.640 -0.268 0.000 0.233 372 D C 1.071 177.270 176.300 -0.169 0.000 1.149 372 D CA 2.588 56.506 54.000 -0.136 0.000 0.682 372 D CB -1.499 39.311 40.800 0.016 0.000 1.068 372 D HN 1.689 nan 8.370 nan 0.000 0.429 373 G N -0.953 107.634 108.800 -0.356 0.000 2.225 373 G HA2 -0.294 3.505 3.960 -0.268 0.000 0.254 373 G HA3 -0.294 3.505 3.960 -0.268 0.000 0.254 373 G C -0.201 174.514 174.900 -0.308 0.000 0.988 373 G CA 0.325 45.271 45.100 -0.257 0.000 0.625 373 G HN 0.450 nan 8.290 nan 0.000 0.527 374 D N 0.312 120.477 120.400 -0.391 0.000 2.233 374 D HA 0.545 5.024 4.640 -0.268 0.000 0.240 374 D C -0.140 176.041 176.300 -0.198 0.000 1.074 374 D CA -0.381 53.514 54.000 -0.175 0.000 0.838 374 D CB 1.993 42.775 40.800 -0.030 0.000 1.124 374 D HN 0.232 nan 8.370 nan 0.000 0.475 375 L N 2.269 123.542 121.223 0.083 0.000 2.272 375 L HA 0.415 4.594 4.340 -0.268 0.000 0.289 375 L C -0.615 176.389 176.870 0.224 0.000 1.032 375 L CA 0.164 55.137 54.840 0.223 0.000 0.810 375 L CB 1.315 43.557 42.059 0.306 0.000 1.205 375 L HN 0.200 nan 8.230 nan 0.000 0.422 376 T N 6.043 120.700 114.554 0.173 0.000 2.848 376 T HA 0.514 4.703 4.350 -0.268 0.000 0.285 376 T C -1.211 173.590 174.700 0.167 0.000 0.995 376 T CA -0.342 61.879 62.100 0.201 0.000 0.970 376 T CB 1.442 70.401 68.868 0.152 0.000 0.976 376 T HN 0.475 nan 8.240 nan 0.000 0.441 377 L N 4.828 126.193 121.223 0.237 0.000 2.287 377 L HA 0.696 4.875 4.340 -0.268 0.000 0.287 377 L C -1.294 175.606 176.870 0.049 0.000 1.022 377 L CA -0.593 54.314 54.840 0.112 0.000 0.814 377 L CB 0.435 42.647 42.059 0.256 0.000 1.217 377 L HN 0.624 nan 8.230 nan 0.000 0.420 378 I N 5.450 125.981 120.570 -0.064 0.000 2.433 378 I HA 0.358 4.368 4.170 -0.268 0.000 0.292 378 I C -1.197 174.849 176.117 -0.118 0.000 1.001 378 I CA -0.588 60.720 61.300 0.015 0.000 1.119 378 I CB 1.540 39.610 38.000 0.116 0.000 1.289 378 I HN 0.483 nan 8.210 nan 0.000 0.438 379 Y N 5.884 126.260 120.300 0.127 0.000 2.364 379 Y HA 0.601 4.991 4.550 -0.266 0.000 0.340 379 Y C -0.142 175.819 175.900 0.102 0.000 0.975 379 Y CA -0.622 57.483 58.100 0.010 0.000 1.089 379 Y CB 1.605 40.049 38.460 -0.026 0.000 1.192 379 Y HN 0.478 nan 8.280 nan 0.000 0.454 380 F N -1.619 118.403 119.950 0.121 0.000 2.876 380 F HA 0.858 5.223 4.527 -0.269 0.000 0.358 380 F C 0.958 176.764 175.800 0.009 0.000 1.209 380 F CA -1.250 56.766 58.000 0.027 0.000 1.051 380 F CB 0.840 39.821 39.000 -0.032 0.000 1.474 380 F HN 0.508 nan 8.300 nan 0.000 0.521 381 G N -0.346 108.583 108.800 0.215 0.000 2.143 381 G HA2 -0.009 3.790 3.960 -0.268 0.000 0.249 381 G HA3 -0.009 3.790 3.960 -0.268 0.000 0.249 381 G C 0.438 175.343 174.900 0.007 0.000 0.981 381 G CA -0.052 45.091 45.100 0.072 0.000 0.665 381 G HN 1.355 nan 8.290 nan 0.000 0.528 382 G N -0.595 108.211 108.800 0.010 0.000 2.716 382 G HA2 0.457 4.256 3.960 -0.268 0.000 0.251 382 G HA3 0.457 4.256 3.960 -0.268 0.000 0.251 382 G C 0.168 175.067 174.900 -0.000 0.000 1.224 382 G CA -0.085 45.021 45.100 0.009 0.000 0.891 382 G HN 0.530 nan 8.290 nan 0.000 0.561 383 E N 0.169 120.380 120.200 0.018 0.000 2.392 383 E HA 0.073 4.262 4.350 -0.268 0.000 0.264 383 E C 0.159 176.787 176.600 0.046 0.000 1.024 383 E CA 0.186 56.602 56.400 0.027 0.000 0.903 383 E CB 0.873 30.592 29.700 0.031 0.000 0.963 383 E HN 0.436 nan 8.360 nan 0.000 0.432 384 E N 1.142 121.370 120.200 0.046 0.000 2.415 384 E HA 0.016 4.206 4.350 -0.268 0.000 0.262 384 E C -0.656 176.015 176.600 0.118 0.000 1.038 384 E CA -0.191 56.253 56.400 0.073 0.000 0.921 384 E CB 0.698 30.441 29.700 0.072 0.000 0.950 384 E HN 0.393 nan 8.360 nan 0.000 0.438 385 c N 1.078 119.781 118.600 0.173 0.000 2.345 385 c HA 0.086 4.496 4.570 -0.268 0.000 0.370 385 c C 2.162 176.352 174.090 0.167 0.000 1.209 385 c CA -0.168 56.273 56.329 0.186 0.000 2.133 385 c CB 1.180 43.840 42.510 0.250 0.000 2.293 385 c HN 0.973 nan 8.230 nan 0.000 0.544 386 S N 1.151 116.934 115.700 0.138 0.000 2.402 386 S HA -0.193 4.116 4.470 -0.268 0.000 0.233 386 S C 1.645 176.324 174.600 0.132 0.000 1.030 386 S CA 1.940 60.207 58.200 0.113 0.000 1.003 386 S CB -0.818 62.433 63.200 0.085 0.000 0.813 386 S HN 0.966 nan 8.310 nan 0.000 0.477 387 S N 0.960 116.770 115.700 0.183 0.000 2.419 387 S HA 0.286 4.595 4.470 -0.268 0.000 0.233 387 S C 1.842 176.599 174.600 0.262 0.000 1.016 387 S CA 0.990 59.331 58.200 0.235 0.000 0.974 387 S CB -0.928 62.517 63.200 0.408 0.000 0.786 387 S HN 1.549 nan 8.310 nan 0.000 0.492 388 G N 0.152 109.096 108.800 0.241 0.000 2.231 388 G HA2 -0.217 3.582 3.960 -0.268 0.000 0.206 388 G HA3 -0.217 3.582 3.960 -0.268 0.000 0.206 388 G C -0.122 174.911 174.900 0.220 0.000 0.996 388 G CA -0.157 45.062 45.100 0.199 0.000 0.645 388 G HN 0.550 nan 8.290 nan 0.000 0.498 389 F N 3.768 123.782 119.950 0.107 0.000 2.506 389 F HA 0.526 4.891 4.527 -0.269 0.000 0.371 389 F C 0.983 176.821 175.800 0.063 0.000 1.078 389 F CA -0.177 57.847 58.000 0.041 0.000 1.195 389 F CB 0.495 39.487 39.000 -0.013 0.000 1.099 389 F HN 0.266 nan 8.300 nan 0.000 0.548 390 Q N 6.001 125.506 119.800 -0.492 0.000 2.311 390 Q HA 0.140 4.319 4.340 -0.268 0.000 0.272 390 Q C 0.195 175.881 176.000 -0.523 0.000 1.012 390 Q CA -0.159 55.429 55.803 -0.358 0.000 0.891 390 Q CB 0.694 29.281 28.738 -0.252 0.000 1.201 390 Q HN 0.623 nan 8.270 nan 0.000 0.391 391 R N 1.831 122.274 120.500 -0.095 0.000 2.698 391 R HA 0.167 4.346 4.340 -0.268 0.000 0.266 391 R C -0.120 176.226 176.300 0.078 0.000 1.026 391 R CA 0.626 56.801 56.100 0.126 0.000 1.102 391 R CB 0.408 30.879 30.300 0.286 0.000 0.978 391 R HN 0.569 nan 8.270 nan 0.000 0.436 392 M N 0.845 120.598 119.600 0.254 0.000 2.371 392 M HA 0.282 4.601 4.480 -0.268 0.000 0.287 392 M C -1.521 174.962 176.300 0.306 0.000 1.149 392 M CA -0.252 55.186 55.300 0.230 0.000 0.929 392 M CB 2.457 35.157 32.600 0.167 0.000 1.683 392 M HN 0.471 nan 8.290 nan 0.000 0.470 393 S N 2.964 118.833 115.700 0.282 0.000 2.473 393 S HA 0.710 5.019 4.470 -0.268 0.000 0.307 393 S C -1.111 173.612 174.600 0.204 0.000 1.094 393 S CA -0.773 57.608 58.200 0.301 0.000 1.070 393 S CB 1.825 65.230 63.200 0.342 0.000 1.019 393 S HN 0.661 nan 8.310 nan 0.000 0.480 394 V N 2.655 122.624 119.914 0.092 0.000 2.407 394 V HA 0.651 4.610 4.120 -0.268 0.000 0.291 394 V C -0.973 175.249 176.094 0.214 0.000 1.018 394 V CA -0.688 61.667 62.300 0.091 0.000 0.842 394 V CB 0.771 32.575 31.823 -0.031 0.000 0.996 394 V HN 0.836 nan 8.190 nan 0.000 0.426 395 I N 6.208 126.898 120.570 0.200 0.000 2.306 395 I HA 0.411 4.420 4.170 -0.268 0.000 0.288 395 I C 0.026 176.164 176.117 0.034 0.000 1.036 395 I CA -0.326 61.044 61.300 0.116 0.000 1.221 395 I CB 0.921 38.923 38.000 0.003 0.000 1.385 395 I HN 0.629 nan 8.210 nan 0.000 0.472 396 N N 7.339 126.081 118.700 0.069 0.000 2.439 396 N HA 0.244 4.823 4.740 -0.268 0.000 0.243 396 N C -0.658 174.859 175.510 0.013 0.000 1.088 396 N CA -0.004 53.105 53.050 0.098 0.000 0.940 396 N CB 0.701 39.269 38.487 0.134 0.000 1.180 396 N HN 0.323 nan 8.380 nan 0.000 0.505 397 F N 1.182 121.213 119.950 0.134 0.000 2.399 397 F HA 0.187 4.553 4.527 -0.269 0.000 0.342 397 F C 0.984 176.849 175.800 0.109 0.000 1.106 397 F CA -0.120 57.944 58.000 0.107 0.000 1.196 397 F CB 1.049 40.047 39.000 -0.002 0.000 1.163 397 F HN 0.257 nan 8.300 nan 0.000 0.547 398 E N 0.876 121.261 120.200 0.309 0.000 2.317 398 E HA 0.291 4.480 4.350 -0.268 0.000 0.270 398 E C -1.421 175.296 176.600 0.194 0.000 0.885 398 E CA -0.691 55.837 56.400 0.213 0.000 0.760 398 E CB 1.805 31.603 29.700 0.163 0.000 1.227 398 E HN 0.635 nan 8.360 nan 0.000 0.434 399 c N 3.553 122.238 118.600 0.142 0.000 2.585 399 c HA 0.703 5.113 4.570 -0.268 0.000 0.406 399 c C -0.475 173.667 174.090 0.087 0.000 1.312 399 c CA -0.109 56.282 56.329 0.103 0.000 1.924 399 c CB -1.242 41.316 42.510 0.080 0.000 2.578 399 c HN 0.683 nan 8.230 nan 0.000 0.580 400 N N 3.638 122.380 118.700 0.070 0.000 2.812 400 N HA 0.205 4.784 4.740 -0.268 0.000 0.262 400 N C 0.416 175.941 175.510 0.026 0.000 1.241 400 N CA -0.302 52.782 53.050 0.056 0.000 0.854 400 N CB 1.052 39.587 38.487 0.080 0.000 1.506 400 N HN 0.731 nan 8.380 nan 0.000 0.576 401 Q N 0.304 120.110 119.800 0.009 0.000 2.124 401 Q HA -0.045 4.135 4.340 -0.268 0.000 0.202 401 Q C 0.672 176.665 176.000 -0.012 0.000 0.977 401 Q CA 1.715 57.508 55.803 -0.016 0.000 0.850 401 Q CB -0.296 28.437 28.738 -0.009 0.000 0.901 401 Q HN 0.784 nan 8.270 nan 0.000 0.429 402 T N -1.630 112.929 114.554 0.008 0.000 3.406 402 T HA 0.558 4.747 4.350 -0.268 0.000 0.244 402 T C 0.294 175.010 174.700 0.026 0.000 0.949 402 T CA -0.101 62.007 62.100 0.014 0.000 0.926 402 T CB -0.167 68.712 68.868 0.018 0.000 1.089 402 T HN 0.168 nan 8.240 nan 0.000 0.604 403 A N 0.768 123.605 122.820 0.030 0.000 2.363 403 A HA 0.721 4.880 4.320 -0.268 0.000 0.270 403 A C 1.118 178.736 177.584 0.057 0.000 1.121 403 A CA -0.335 51.739 52.037 0.061 0.000 0.800 403 A CB -0.086 18.971 19.000 0.096 0.000 1.052 403 A HN 0.650 nan 8.150 nan 0.000 0.493 404 G N 0.575 109.414 108.800 0.066 0.000 2.661 404 G HA2 0.255 4.054 3.960 -0.268 0.000 0.272 404 G HA3 0.255 4.054 3.960 -0.268 0.000 0.272 404 G C 0.439 175.386 174.900 0.078 0.000 1.296 404 G CA 0.296 45.431 45.100 0.058 0.000 0.998 404 G HN 1.060 nan 8.290 nan 0.000 0.553 405 N N 0.193 118.931 118.700 0.064 0.000 2.714 405 N HA -0.192 4.387 4.740 -0.268 0.000 0.250 405 N C 0.033 175.591 175.510 0.080 0.000 1.117 405 N CA 1.269 54.364 53.050 0.075 0.000 0.719 405 N CB -0.949 37.614 38.487 0.127 0.000 1.081 405 N HN 0.751 nan 8.380 nan 0.000 0.557 406 N N -2.147 116.584 118.700 0.050 0.000 2.780 406 N HA -0.212 4.367 4.740 -0.268 0.000 0.247 406 N C 1.103 176.617 175.510 0.007 0.000 1.076 406 N CA 1.759 54.829 53.050 0.033 0.000 0.688 406 N CB -1.538 36.977 38.487 0.046 0.000 0.957 406 N HN 0.817 nan 8.380 nan 0.000 0.551 407 G N 0.132 108.930 108.800 -0.003 0.000 2.417 407 G HA2 -0.458 3.341 3.960 -0.268 0.000 0.233 407 G HA3 -0.458 3.341 3.960 -0.268 0.000 0.233 407 G C 1.045 175.932 174.900 -0.022 0.000 1.103 407 G CA 0.672 45.725 45.100 -0.078 0.000 0.647 407 G HN 0.502 nan 8.290 nan 0.000 0.512 408 R N 1.424 121.986 120.500 0.103 0.000 2.170 408 R HA 0.147 4.326 4.340 -0.268 0.000 0.242 408 R C 2.112 178.742 176.300 0.550 0.000 1.145 408 R CA 1.410 57.723 56.100 0.354 0.000 0.984 408 R CB -0.598 29.966 30.300 0.440 0.000 0.869 408 R HN 1.635 nan 8.270 nan 0.000 0.455 409 G N 0.069 109.092 108.800 0.371 0.000 2.598 409 G HA2 -0.165 3.634 3.960 -0.268 0.000 0.269 409 G HA3 -0.165 3.634 3.960 -0.268 0.000 0.269 409 G C -0.572 174.510 174.900 0.303 0.000 1.289 409 G CA -0.184 45.126 45.100 0.349 0.000 0.926 409 G HN 0.676 nan 8.290 nan 0.000 0.567 410 A N -0.930 121.842 122.820 -0.079 0.000 2.577 410 A HA 0.788 4.947 4.320 -0.268 0.000 0.297 410 A C -3.135 173.928 177.584 -0.868 0.000 1.060 410 A CA -0.283 51.505 52.037 -0.414 0.000 0.697 410 A CB 1.662 20.627 19.000 -0.058 0.000 1.281 410 A HN 0.814 nan 8.150 nan 0.000 0.402 411 P HA 0.354 nan 4.420 nan 0.000 0.271 411 P C -0.689 176.524 177.300 -0.145 0.000 1.220 411 P CA -0.019 62.649 63.100 -0.720 0.000 0.768 411 P CB 0.918 32.178 31.700 -0.733 0.000 0.848 412 V N 5.434 125.363 119.914 0.025 0.000 2.334 412 V HA 0.225 4.184 4.120 -0.268 0.000 0.281 412 V C -0.060 176.141 176.094 0.178 0.000 1.016 412 V CA -0.686 61.675 62.300 0.103 0.000 0.832 412 V CB 0.405 32.253 31.823 0.041 0.000 0.999 412 V HN 0.433 nan 8.190 nan 0.000 0.439 413 F N 5.038 125.011 119.950 0.038 0.000 2.578 413 F HA 0.264 4.630 4.527 -0.268 0.000 0.381 413 F C 1.408 177.072 175.800 -0.228 0.000 1.069 413 F CA 0.645 58.448 58.000 -0.328 0.000 1.231 413 F CB 1.236 40.043 39.000 -0.322 0.000 1.086 413 F HN 0.609 nan 8.300 nan 0.000 0.564 414 T N 2.227 116.229 114.554 -0.920 0.000 3.132 414 T HA 0.582 4.771 4.350 -0.268 0.000 0.274 414 T C 0.317 174.586 174.700 -0.718 0.000 1.011 414 T CA 0.107 61.853 62.100 -0.589 0.000 0.899 414 T CB -0.644 68.043 68.868 -0.302 0.000 1.089 414 T HN 1.329 nan 8.240 nan 0.000 0.543 415 G N 0.619 108.573 108.800 -1.410 0.000 2.348 415 G HA2 0.238 4.037 3.960 -0.268 0.000 0.606 415 G HA3 0.238 4.037 3.960 -0.268 0.000 0.606 415 G C -1.524 173.140 174.900 -0.393 0.000 1.466 415 G CA -0.707 43.964 45.100 -0.715 0.000 0.950 415 G HN 0.501 nan 8.290 nan 0.000 0.657 416 E N -0.926 119.278 120.200 0.006 0.000 2.221 416 E HA 0.756 4.945 4.350 -0.268 0.000 0.268 416 E C -1.058 175.564 176.600 0.036 0.000 0.933 416 E CA -1.012 55.416 56.400 0.047 0.000 0.809 416 E CB 2.268 32.008 29.700 0.067 0.000 1.190 416 E HN 0.728 nan 8.360 nan 0.000 0.406 417 V N 3.791 123.725 119.914 0.032 0.000 2.568 417 V HA 0.136 4.095 4.120 -0.268 0.000 0.276 417 V C -1.249 174.842 176.094 -0.004 0.000 1.002 417 V CA -0.806 61.526 62.300 0.053 0.000 0.879 417 V CB 1.379 33.284 31.823 0.137 0.000 1.040 417 V HN 0.919 nan 8.190 nan 0.000 0.457 418 D N 2.906 123.302 120.400 -0.007 0.000 2.735 418 D HA -0.221 4.258 4.640 -0.268 0.000 0.235 418 D C 0.935 177.221 176.300 -0.023 0.000 1.175 418 D CA 1.172 55.190 54.000 0.031 0.000 0.683 418 D CB -0.837 40.057 40.800 0.156 0.000 1.008 418 D HN 0.967 nan 8.370 nan 0.000 0.416 419 c N -1.346 117.204 118.600 -0.085 0.000 4.417 419 c HA -0.185 4.225 4.570 -0.268 0.000 0.284 419 c C 0.793 174.900 174.090 0.029 0.000 1.379 419 c CA 1.026 57.339 56.329 -0.028 0.000 1.918 419 c CB -2.325 40.401 42.510 0.361 0.000 1.280 419 c HN 0.599 nan 8.230 nan 0.000 0.783 420 T N 0.182 114.603 114.554 -0.222 0.000 2.833 420 T HA 0.539 4.728 4.350 -0.268 0.000 0.297 420 T C -0.682 173.759 174.700 -0.432 0.000 1.015 420 T CA -0.096 61.921 62.100 -0.138 0.000 0.963 420 T CB 0.574 69.380 68.868 -0.105 0.000 0.955 420 T HN 0.201 nan 8.240 nan 0.000 0.449 421 Y N 2.577 122.805 120.300 -0.121 0.000 2.320 421 Y HA 0.607 4.996 4.550 -0.269 0.000 0.334 421 Y C -0.051 175.625 175.900 -0.373 0.000 1.055 421 Y CA -1.358 56.675 58.100 -0.113 0.000 1.143 421 Y CB 0.567 39.102 38.460 0.125 0.000 1.193 421 Y HN 0.521 nan 8.280 nan 0.000 0.477 422 F N 2.924 122.721 119.950 -0.254 0.000 2.458 422 F HA 0.688 5.054 4.527 -0.268 0.000 0.330 422 F C -0.716 174.725 175.800 -0.598 0.000 1.082 422 F CA -0.945 56.908 58.000 -0.245 0.000 0.995 422 F CB 1.099 39.947 39.000 -0.253 0.000 1.170 422 F HN 0.228 nan 8.300 nan 0.000 0.478 423 F N -0.474 119.505 119.950 0.048 0.000 2.619 423 F HA 0.502 4.868 4.527 -0.269 0.000 0.308 423 F C -0.292 175.502 175.800 -0.010 0.000 1.097 423 F CA -0.897 57.093 58.000 -0.016 0.000 0.953 423 F CB 2.231 41.238 39.000 0.011 0.000 1.287 423 F HN 0.177 nan 8.300 nan 0.000 0.446 424 T N 1.798 116.448 114.554 0.160 0.000 2.823 424 T HA 0.312 4.502 4.350 -0.268 0.000 0.279 424 T C -1.902 172.870 174.700 0.119 0.000 0.998 424 T CA -0.440 61.719 62.100 0.099 0.000 0.994 424 T CB 1.166 70.071 68.868 0.060 0.000 0.960 424 T HN 0.497 nan 8.240 nan 0.000 0.448 425 W N 3.762 124.963 121.300 -0.165 0.000 2.664 425 W HA 0.369 4.869 4.660 -0.267 0.000 0.314 425 W C -1.668 174.860 176.519 0.015 0.000 1.010 425 W CA -1.371 55.871 57.345 -0.171 0.000 1.306 425 W CB 0.681 29.790 29.460 -0.584 0.000 1.254 425 W HN 0.547 nan 8.180 nan 0.000 0.404 426 D N 3.028 123.696 120.400 0.448 0.000 2.295 426 D HA 0.427 4.906 4.640 -0.268 0.000 0.248 426 D C 0.020 176.579 176.300 0.432 0.000 1.154 426 D CA 1.035 55.243 54.000 0.347 0.000 0.857 426 D CB 1.683 42.602 40.800 0.200 0.000 1.117 426 D HN 0.092 nan 8.370 nan 0.000 0.468 427 T N -0.049 114.696 114.554 0.319 0.000 2.889 427 T HA 0.209 4.398 4.350 -0.268 0.000 0.315 427 T C 0.504 175.227 174.700 0.038 0.000 1.291 427 T CA -0.827 61.397 62.100 0.207 0.000 1.028 427 T CB 1.021 70.036 68.868 0.245 0.000 1.235 427 T HN 0.407 nan 8.240 nan 0.000 0.491 428 K N 1.586 121.904 120.400 -0.137 0.000 2.365 428 K HA -0.005 4.154 4.320 -0.268 0.000 0.199 428 K C 0.887 177.390 176.600 -0.162 0.000 1.045 428 K CA 1.171 57.348 56.287 -0.184 0.000 0.962 428 K CB -0.272 32.058 32.500 -0.284 0.000 0.759 428 K HN 0.706 nan 8.250 nan 0.000 0.469 429 Y N 0.696 120.975 120.300 -0.034 0.000 2.578 429 Y HA 0.116 4.505 4.550 -0.268 0.000 0.297 429 Y C 2.064 177.856 175.900 -0.179 0.000 1.176 429 Y CA -0.105 57.922 58.100 -0.122 0.000 1.315 429 Y CB 0.285 38.637 38.460 -0.180 0.000 1.031 429 Y HN 0.233 nan 8.280 nan 0.000 0.524 430 A N -1.120 121.708 122.820 0.013 0.000 2.308 430 A HA 0.135 4.294 4.320 -0.268 0.000 0.217 430 A C 0.296 177.899 177.584 0.032 0.000 1.216 430 A CA -0.247 51.790 52.037 0.001 0.000 0.864 430 A CB -0.629 18.455 19.000 0.140 0.000 0.902 430 A HN 0.313 nan 8.150 nan 0.000 0.499 431 c N 1.290 119.901 118.600 0.018 0.000 2.482 431 c HA 0.423 4.833 4.570 -0.268 0.000 0.378 431 c C 1.291 175.365 174.090 -0.027 0.000 1.284 431 c CA -1.117 55.221 56.329 0.015 0.000 1.826 431 c CB -0.966 41.551 42.510 0.011 0.000 2.473 431 c HN 0.446 nan 8.230 nan 0.000 0.562 432 V N 0.000 119.893 119.914 -0.036 0.000 2.409 432 V HA 0.000 3.959 4.120 -0.268 0.000 0.244 432 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 432 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556