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 1wzo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLARFLAKG RVHQGVYREG LLLDEAGEAH RPEDVTWLLP FTPGKILGVA DATA SEQUENCE LNYAXXXXXX XXSRPEEPAL FWKPNTSLLP HKGVVLYPKG ARFVHYEVEL DATA SEQUENCE AVVVGRPMKR VRAKDALDYV LGYTIANDLV ARDYVTNTFR PPIRAKGRDT DATA SEQUENCE FLPLGPFLVV EEVEDPQDLW LRAYVNGELR QEGHTSRMLY SVAELLEFIS DATA SEQUENCE EFMTLEPYDV LLTGTPKGIS QVRPGDVMRL EIEGLGALEN PIEEEP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 2.858 123.251 120.400 -0.012 0.000 2.266 2 K HA 0.621 4.945 4.320 0.006 0.000 0.274 2 K C -1.011 175.656 176.600 0.111 0.000 1.090 2 K CA -0.357 55.901 56.287 -0.049 0.000 0.925 2 K CB 0.846 33.067 32.500 -0.464 0.000 1.225 2 K HN 0.531 nan 8.250 nan 0.000 0.458 3 L N 2.314 123.666 121.223 0.215 0.000 2.397 3 L HA 0.504 4.848 4.340 0.006 0.000 0.271 3 L C 0.262 177.391 176.870 0.432 0.000 1.148 3 L CA -0.336 54.669 54.840 0.276 0.000 0.825 3 L CB 1.040 43.233 42.059 0.222 0.000 1.117 3 L HN 0.646 nan 8.230 nan 0.000 0.456 4 A N 3.571 126.646 122.820 0.426 0.000 2.587 4 A HA 0.822 5.145 4.320 0.006 0.000 0.293 4 A C -1.059 176.739 177.584 0.358 0.000 1.087 4 A CA -0.776 51.553 52.037 0.487 0.000 0.692 4 A CB 1.804 21.219 19.000 0.692 0.000 1.291 4 A HN 0.737 nan 8.150 nan 0.000 0.407 5 R N -0.078 120.606 120.500 0.306 0.000 2.621 5 R HA 0.742 5.085 4.340 0.006 0.000 0.292 5 R C -1.514 174.892 176.300 0.176 0.000 0.969 5 R CA -0.351 55.825 56.100 0.128 0.000 0.887 5 R CB 1.846 32.180 30.300 0.056 0.000 1.180 5 R HN 0.772 nan 8.270 nan 0.000 0.450 6 F N -0.006 119.913 119.950 -0.053 0.000 2.686 6 F HA 0.598 5.128 4.527 0.005 0.000 0.311 6 F C -1.832 173.905 175.800 -0.105 0.000 1.128 6 F CA -1.492 56.425 58.000 -0.137 0.000 0.946 6 F CB 1.030 39.822 39.000 -0.345 0.000 1.336 6 F HN 0.226 nan 8.300 nan 0.000 0.457 7 L N 2.591 123.856 121.223 0.069 0.000 2.307 7 L HA 0.920 5.263 4.340 0.006 0.000 0.284 7 L C -0.890 176.041 176.870 0.102 0.000 1.023 7 L CA -0.727 54.109 54.840 -0.007 0.000 0.810 7 L CB 1.175 43.229 42.059 -0.009 0.000 1.231 7 L HN 1.071 nan 8.230 nan 0.000 0.423 8 A N 4.068 126.938 122.820 0.083 0.000 2.437 8 A HA 0.557 4.881 4.320 0.006 0.000 0.293 8 A C -0.120 177.531 177.584 0.113 0.000 1.038 8 A CA -0.563 51.567 52.037 0.155 0.000 0.708 8 A CB 0.744 19.918 19.000 0.290 0.000 1.251 8 A HN 0.720 nan 8.150 nan 0.000 0.409 9 K N 1.332 121.786 120.400 0.090 0.000 3.035 9 K HA -0.243 4.081 4.320 0.006 0.000 0.262 9 K C 1.077 177.692 176.600 0.025 0.000 1.024 9 K CA 1.304 57.631 56.287 0.066 0.000 0.748 9 K CB -1.626 30.933 32.500 0.099 0.000 1.247 9 K HN 2.456 nan 8.250 nan 0.000 0.482 10 G N -0.249 108.550 108.800 -0.002 0.000 2.176 10 G HA2 -0.346 3.617 3.960 0.006 0.000 0.253 10 G HA3 -0.346 3.617 3.960 0.006 0.000 0.253 10 G C -0.066 174.783 174.900 -0.085 0.000 0.979 10 G CA 0.562 45.642 45.100 -0.033 0.000 0.641 10 G HN 0.375 nan 8.290 nan 0.000 0.530 11 R N -0.200 120.219 120.500 -0.135 0.000 2.514 11 R HA 0.590 4.933 4.340 0.006 0.000 0.301 11 R C -0.394 175.636 176.300 -0.450 0.000 0.962 11 R CA -0.802 55.115 56.100 -0.305 0.000 0.882 11 R CB 2.474 32.521 30.300 -0.422 0.000 1.143 11 R HN 0.055 nan 8.270 nan 0.000 0.452 12 V N 4.447 124.105 119.914 -0.427 0.000 2.432 12 V HA 0.158 4.282 4.120 0.006 0.000 0.271 12 V C 0.043 175.784 176.094 -0.590 0.000 1.046 12 V CA -0.232 61.824 62.300 -0.406 0.000 0.945 12 V CB 0.729 32.407 31.823 -0.241 0.000 0.992 12 V HN 0.610 nan 8.190 nan 0.000 0.471 13 H N 3.982 122.685 119.070 -0.611 0.000 2.524 13 H HA 0.467 5.026 4.556 0.005 0.000 0.353 13 H C -0.545 174.412 175.328 -0.618 0.000 1.136 13 H CA -0.593 55.019 56.048 -0.725 0.000 1.193 13 H CB 2.087 31.079 29.762 -1.282 0.000 1.558 13 H HN 0.588 nan 8.280 nan 0.000 0.515 14 Q N 1.967 121.674 119.800 -0.155 0.000 2.400 14 Q HA 0.432 4.776 4.340 0.006 0.000 0.255 14 Q C 0.152 176.183 176.000 0.052 0.000 1.008 14 Q CA -0.655 55.124 55.803 -0.039 0.000 0.841 14 Q CB 2.096 30.836 28.738 0.003 0.000 1.220 14 Q HN 0.798 nan 8.270 nan 0.000 0.474 15 G N 0.843 109.744 108.800 0.169 0.000 3.175 15 G HA2 0.702 4.666 3.960 0.006 0.000 0.255 15 G HA3 0.702 4.666 3.960 0.006 0.000 0.255 15 G C -1.006 174.056 174.900 0.270 0.000 1.352 15 G CA -0.408 44.856 45.100 0.273 0.000 1.037 15 G HN 0.335 nan 8.290 nan 0.000 0.556 16 V N -0.396 119.664 119.914 0.244 0.000 2.735 16 V HA 0.378 4.501 4.120 0.006 0.000 0.310 16 V C -1.514 174.712 176.094 0.220 0.000 1.061 16 V CA -0.802 61.619 62.300 0.203 0.000 0.913 16 V CB 1.861 33.754 31.823 0.117 0.000 1.005 16 V HN 0.638 nan 8.190 nan 0.000 0.428 17 Y N 4.876 125.196 120.300 0.034 0.000 2.404 17 Y HA 0.638 5.191 4.550 0.006 0.000 0.344 17 Y C 0.281 176.137 175.900 -0.074 0.000 0.970 17 Y CA -0.388 57.702 58.100 -0.017 0.000 1.180 17 Y CB 0.542 38.891 38.460 -0.186 0.000 1.138 17 Y HN 0.566 nan 8.280 nan 0.000 0.510 18 R N 4.227 124.529 120.500 -0.331 0.000 2.575 18 R HA 0.276 4.619 4.340 0.006 0.000 0.293 18 R C -0.728 175.352 176.300 -0.365 0.000 0.983 18 R CA -1.087 54.844 56.100 -0.281 0.000 0.887 18 R CB 1.678 31.901 30.300 -0.129 0.000 1.184 18 R HN 0.682 nan 8.270 nan 0.000 0.445 19 E N 1.188 121.208 120.200 -0.301 0.000 2.269 19 E HA -0.240 4.113 4.350 0.006 0.000 0.223 19 E C 0.654 177.081 176.600 -0.287 0.000 1.244 19 E CA 1.073 57.338 56.400 -0.225 0.000 0.713 19 E CB -1.310 28.309 29.700 -0.135 0.000 1.178 19 E HN 1.103 nan 8.360 nan 0.000 0.370 20 G N -0.791 107.698 108.800 -0.518 0.000 2.187 20 G HA2 -0.318 3.645 3.960 0.006 0.000 0.261 20 G HA3 -0.318 3.645 3.960 0.006 0.000 0.261 20 G C 0.135 174.874 174.900 -0.267 0.000 1.000 20 G CA 0.763 45.642 45.100 -0.367 0.000 0.718 20 G HN 0.357 nan 8.290 nan 0.000 0.519 21 L N -1.041 119.932 121.223 -0.418 0.000 2.371 21 L HA 0.676 5.020 4.340 0.006 0.000 0.262 21 L C 0.203 177.003 176.870 -0.116 0.000 1.006 21 L CA -1.208 53.532 54.840 -0.166 0.000 0.818 21 L CB 2.088 44.072 42.059 -0.124 0.000 1.354 21 L HN -0.028 nan 8.230 nan 0.000 0.415 22 L N 3.284 124.470 121.223 -0.061 0.000 2.282 22 L HA 0.519 4.862 4.340 0.006 0.000 0.288 22 L C -0.774 176.110 176.870 0.023 0.000 1.033 22 L CA -0.380 54.420 54.840 -0.066 0.000 0.807 22 L CB 1.391 43.124 42.059 -0.543 0.000 1.209 22 L HN 0.352 nan 8.230 nan 0.000 0.423 23 L N 3.026 124.323 121.223 0.123 0.000 2.296 23 L HA 0.381 4.724 4.340 0.006 0.000 0.286 23 L C -0.242 176.766 176.870 0.231 0.000 1.023 23 L CA -0.969 53.962 54.840 0.151 0.000 0.812 23 L CB 1.576 43.681 42.059 0.077 0.000 1.223 23 L HN 0.593 nan 8.230 nan 0.000 0.421 24 D N 0.839 121.373 120.400 0.223 0.000 2.447 24 D HA 0.065 4.709 4.640 0.006 0.000 0.265 24 D C 0.682 177.026 176.300 0.074 0.000 1.250 24 D CA -0.524 53.535 54.000 0.097 0.000 1.046 24 D CB 0.665 41.337 40.800 -0.214 0.000 1.095 24 D HN 0.430 nan 8.370 nan 0.000 0.555 25 E N -0.791 119.450 120.200 0.068 0.000 2.267 25 E HA -0.069 4.284 4.350 0.006 0.000 0.197 25 E C 1.541 178.175 176.600 0.056 0.000 0.998 25 E CA 1.616 58.057 56.400 0.068 0.000 0.830 25 E CB -0.358 29.387 29.700 0.075 0.000 0.751 25 E HN 0.515 nan 8.360 nan 0.000 0.491 26 A N -0.610 122.241 122.820 0.053 0.000 2.308 26 A HA 0.479 4.802 4.320 0.006 0.000 0.217 26 A C 1.801 179.402 177.584 0.028 0.000 1.216 26 A CA 0.631 52.693 52.037 0.041 0.000 0.864 26 A CB -0.120 18.907 19.000 0.045 0.000 0.902 26 A HN 0.293 nan 8.150 nan 0.000 0.499 27 G N -0.737 108.083 108.800 0.034 0.000 2.195 27 G HA2 -0.197 3.767 3.960 0.006 0.000 0.246 27 G HA3 -0.197 3.767 3.960 0.006 0.000 0.246 27 G C -0.080 174.825 174.900 0.009 0.000 0.984 27 G CA 0.162 45.276 45.100 0.024 0.000 0.633 27 G HN 0.426 nan 8.290 nan 0.000 0.525 28 E N 0.973 121.173 120.200 -0.000 0.000 2.384 28 E HA 0.545 4.898 4.350 0.006 0.000 0.266 28 E C 0.756 177.312 176.600 -0.073 0.000 1.012 28 E CA 0.623 56.985 56.400 -0.062 0.000 0.901 28 E CB 1.138 30.779 29.700 -0.098 0.000 0.967 28 E HN 0.840 nan 8.360 nan 0.000 0.435 29 A N 4.543 127.274 122.820 -0.148 0.000 2.302 29 A HA 0.444 4.767 4.320 0.006 0.000 0.285 29 A C -0.361 177.026 177.584 -0.328 0.000 1.105 29 A CA -0.391 51.567 52.037 -0.130 0.000 0.816 29 A CB 0.594 19.534 19.000 -0.100 0.000 1.067 29 A HN 0.627 nan 8.150 nan 0.000 0.489 30 H N 1.088 120.069 119.070 -0.149 0.000 2.771 30 H HA 0.297 4.856 4.556 0.006 0.000 0.361 30 H C -0.676 174.525 175.328 -0.211 0.000 1.108 30 H CA -0.666 55.264 56.048 -0.197 0.000 1.201 30 H CB 1.588 31.140 29.762 -0.349 0.000 1.681 30 H HN 0.700 nan 8.280 nan 0.000 0.534 31 R N 2.579 123.057 120.500 -0.037 0.000 2.357 31 R HA 0.129 4.472 4.340 0.006 0.000 0.296 31 R C -1.770 174.496 176.300 -0.056 0.000 1.052 31 R CA -1.605 54.478 56.100 -0.028 0.000 0.988 31 R CB 0.900 31.198 30.300 -0.003 0.000 1.025 31 R HN 0.373 nan 8.270 nan 0.000 0.469 32 P HA -0.282 nan 4.420 nan 0.000 0.216 32 P C 0.847 178.174 177.300 0.045 0.000 1.157 32 P CA 1.489 64.596 63.100 0.013 0.000 0.880 32 P CB 0.107 32.026 31.700 0.366 0.000 0.791 33 E N -0.705 119.552 120.200 0.094 0.000 2.331 33 E HA -0.209 4.144 4.350 0.006 0.000 0.199 33 E C 0.648 177.274 176.600 0.042 0.000 1.008 33 E CA 1.254 57.703 56.400 0.082 0.000 0.843 33 E CB -0.778 28.964 29.700 0.070 0.000 0.761 33 E HN 0.285 nan 8.360 nan 0.000 0.507 34 D N 1.113 121.521 120.400 0.013 0.000 2.349 34 D HA 0.062 4.705 4.640 0.006 0.000 0.214 34 D C 0.740 177.047 176.300 0.011 0.000 1.063 34 D CA 0.402 54.413 54.000 0.019 0.000 0.847 34 D CB 0.937 41.755 40.800 0.029 0.000 0.933 34 D HN 0.219 nan 8.370 nan 0.000 0.513 35 V N -2.276 117.604 119.914 -0.057 0.000 3.113 35 V HA 0.679 4.802 4.120 0.006 0.000 0.316 35 V C -0.144 175.911 176.094 -0.065 0.000 1.125 35 V CA -0.654 61.602 62.300 -0.074 0.000 1.026 35 V CB 1.976 33.652 31.823 -0.245 0.000 1.080 35 V HN -0.225 nan 8.190 nan 0.000 0.444 36 T N 2.072 116.624 114.554 -0.004 0.000 2.756 36 T HA 0.437 4.790 4.350 0.006 0.000 0.290 36 T C -0.734 174.013 174.700 0.079 0.000 0.985 36 T CA 0.133 62.267 62.100 0.056 0.000 0.955 36 T CB 0.376 69.284 68.868 0.067 0.000 0.930 36 T HN 0.673 nan 8.240 nan 0.000 0.451 37 W N 3.501 124.846 121.300 0.075 0.000 2.181 37 W HA 0.481 5.145 4.660 0.006 0.000 0.335 37 W C 0.197 176.749 176.519 0.055 0.000 1.310 37 W CA -0.483 56.917 57.345 0.091 0.000 1.226 37 W CB 0.254 29.753 29.460 0.065 0.000 1.155 37 W HN 0.416 nan 8.180 nan 0.000 0.565 38 L N 1.961 123.367 121.223 0.304 0.000 2.183 38 L HA 0.510 4.853 4.340 0.006 0.000 0.253 38 L C -0.140 176.805 176.870 0.124 0.000 1.048 38 L CA -1.611 53.318 54.840 0.148 0.000 0.890 38 L CB 0.657 42.757 42.059 0.069 0.000 1.476 38 L HN 0.107 nan 8.230 nan 0.000 0.455 39 L N 2.307 123.538 121.223 0.014 0.000 2.456 39 L HA 0.110 4.454 4.340 0.006 0.000 0.272 39 L C -1.292 175.557 176.870 -0.034 0.000 1.189 39 L CA -1.224 53.570 54.840 -0.077 0.000 0.846 39 L CB 0.439 42.376 42.059 -0.204 0.000 1.111 39 L HN 0.404 nan 8.230 nan 0.000 0.475 40 P HA -0.123 nan 4.420 nan 0.000 0.228 40 P C -0.368 177.098 177.300 0.276 0.000 1.151 40 P CA 1.212 64.430 63.100 0.198 0.000 0.770 40 P CB -0.019 31.873 31.700 0.320 0.000 0.786 41 F N -4.934 115.034 119.950 0.030 0.000 2.858 41 F HA 0.515 5.045 4.527 0.005 0.000 0.319 41 F C -1.317 174.435 175.800 -0.080 0.000 1.166 41 F CA -1.202 56.761 58.000 -0.062 0.000 0.899 41 F CB 0.155 39.136 39.000 -0.031 0.000 1.332 41 F HN -0.541 nan 8.300 nan 0.000 0.461 42 T N 2.837 117.357 114.554 -0.057 0.000 2.781 42 T HA 0.474 4.827 4.350 0.006 0.000 0.305 42 T C -2.684 172.074 174.700 0.096 0.000 1.001 42 T CA -1.078 60.966 62.100 -0.095 0.000 0.950 42 T CB 0.679 69.499 68.868 -0.080 0.000 0.955 42 T HN 0.283 nan 8.240 nan 0.000 0.471 43 P HA 0.258 nan 4.420 nan 0.000 0.269 43 P C 0.734 178.159 177.300 0.207 0.000 1.209 43 P CA -0.121 63.139 63.100 0.267 0.000 0.776 43 P CB 0.695 32.450 31.700 0.093 0.000 0.876 44 G N 2.487 111.439 108.800 0.253 0.000 3.372 44 G HA2 0.197 4.160 3.960 0.006 0.000 0.178 44 G HA3 0.197 4.160 3.960 0.006 0.000 0.178 44 G C -0.467 174.534 174.900 0.169 0.000 1.817 44 G CA -0.420 44.789 45.100 0.181 0.000 0.996 44 G HN 0.566 nan 8.290 nan 0.000 0.559 45 K N -0.336 120.158 120.400 0.157 0.000 2.185 45 K HA 0.568 4.892 4.320 0.006 0.000 0.271 45 K C -1.028 175.676 176.600 0.172 0.000 1.013 45 K CA -0.286 56.116 56.287 0.191 0.000 0.943 45 K CB 1.740 34.334 32.500 0.157 0.000 0.998 45 K HN 0.249 nan 8.250 nan 0.000 0.468 46 I N 2.897 123.588 120.570 0.201 0.000 2.418 46 I HA 0.248 4.421 4.170 0.006 0.000 0.287 46 I C -1.126 175.049 176.117 0.097 0.000 1.008 46 I CA -1.108 60.258 61.300 0.109 0.000 1.104 46 I CB 1.335 39.357 38.000 0.038 0.000 1.264 46 I HN 0.415 nan 8.210 nan 0.000 0.438 47 L N 5.429 126.658 121.223 0.011 0.000 2.346 47 L HA 0.847 5.190 4.340 0.006 0.000 0.274 47 L C 0.422 177.125 176.870 -0.277 0.000 1.007 47 L CA -0.102 54.685 54.840 -0.089 0.000 0.818 47 L CB 1.936 43.980 42.059 -0.025 0.000 1.284 47 L HN 0.641 nan 8.230 nan 0.000 0.424 48 G N 0.931 109.301 108.800 -0.716 0.000 2.600 48 G HA2 0.746 4.709 3.960 0.006 0.000 0.303 48 G HA3 0.746 4.709 3.960 0.006 0.000 0.303 48 G C -1.632 172.882 174.900 -0.644 0.000 1.253 48 G CA -0.617 43.956 45.100 -0.879 0.000 0.974 48 G HN 0.323 nan 8.290 nan 0.000 0.483 49 V N 0.242 120.089 119.914 -0.111 0.000 2.531 49 V HA 0.709 4.832 4.120 0.006 0.000 0.301 49 V C 0.439 176.758 176.094 0.375 0.000 1.034 49 V CA -0.819 61.561 62.300 0.133 0.000 0.865 49 V CB 1.087 32.945 31.823 0.059 0.000 0.995 49 V HN 1.143 nan 8.190 nan 0.000 0.424 50 A N 3.991 127.054 122.820 0.405 0.000 2.279 50 A HA 0.815 5.138 4.320 0.006 0.000 0.303 50 A C 0.398 178.089 177.584 0.179 0.000 1.108 50 A CA -0.674 51.535 52.037 0.286 0.000 0.830 50 A CB 0.281 19.386 19.000 0.175 0.000 1.106 50 A HN 1.282 nan 8.150 nan 0.000 0.493 51 L N 0.196 121.506 121.223 0.144 0.000 3.795 51 L HA -0.213 4.130 4.340 0.006 0.000 0.489 51 L C 0.542 177.497 176.870 0.143 0.000 1.259 51 L CA 0.586 55.501 54.840 0.124 0.000 0.765 51 L CB -1.561 40.549 42.059 0.085 0.000 1.519 51 L HN 0.887 nan 8.230 nan 0.000 0.842 52 N N -0.612 118.200 118.700 0.187 0.000 2.214 52 N HA 0.204 4.948 4.740 0.006 0.000 0.214 52 N C -0.641 174.839 175.510 -0.049 0.000 1.132 52 N CA 0.136 53.248 53.050 0.105 0.000 0.856 52 N CB 0.427 38.972 38.487 0.097 0.000 1.020 52 N HN 0.430 nan 8.380 nan 0.000 0.509 53 Y N -0.400 119.939 120.300 0.066 0.000 2.545 53 Y HA 0.664 5.218 4.550 0.006 0.000 0.348 53 Y C 0.447 176.367 175.900 0.034 0.000 1.002 53 Y CA -1.249 56.881 58.100 0.050 0.000 1.039 53 Y CB 1.485 39.977 38.460 0.052 0.000 1.271 53 Y HN -0.060 nan 8.280 nan 0.000 0.467 64 R N 0.198 120.654 120.500 -0.073 0.000 2.764 64 R HA 0.786 5.129 4.340 0.006 0.000 0.270 64 R C -3.437 172.864 176.300 0.002 0.000 1.014 64 R CA -1.721 54.338 56.100 -0.069 0.000 0.904 64 R CB -0.088 30.076 30.300 -0.225 0.000 1.236 64 R HN 0.440 nan 8.270 nan 0.000 0.466 65 P HA 0.008 nan 4.420 nan 0.000 0.266 65 P C -0.121 177.262 177.300 0.139 0.000 1.193 65 P CA -0.059 63.107 63.100 0.110 0.000 0.770 65 P CB 0.575 32.351 31.700 0.127 0.000 0.836 66 E N 0.828 121.077 120.200 0.082 0.000 2.171 66 E HA -0.181 4.173 4.350 0.006 0.000 0.197 66 E C 0.490 177.138 176.600 0.081 0.000 0.997 66 E CA 1.202 57.649 56.400 0.079 0.000 0.810 66 E CB 0.072 29.804 29.700 0.054 0.000 0.738 66 E HN 0.661 nan 8.360 nan 0.000 0.467 67 E N -0.435 119.757 120.200 -0.013 0.000 2.392 67 E HA 0.343 4.696 4.350 0.006 0.000 0.279 67 E C -2.978 173.317 176.600 -0.508 0.000 0.964 67 E CA -2.463 53.744 56.400 -0.322 0.000 0.777 67 E CB 1.538 31.121 29.700 -0.195 0.000 1.249 67 E HN -0.283 nan 8.360 nan 0.000 0.449 68 P HA 0.071 nan 4.420 nan 0.000 0.264 68 P C -0.832 176.295 177.300 -0.288 0.000 1.193 68 P CA 0.072 62.712 63.100 -0.768 0.000 0.763 68 P CB 0.649 31.756 31.700 -0.988 0.000 0.810 69 A N 5.069 127.842 122.820 -0.079 0.000 2.807 69 A HA 0.279 4.603 4.320 0.006 0.000 0.307 69 A C 0.146 177.834 177.584 0.172 0.000 1.532 69 A CA -0.403 51.675 52.037 0.069 0.000 1.215 69 A CB -1.045 18.016 19.000 0.101 0.000 1.127 69 A HN 0.494 nan 8.150 nan 0.000 0.543 70 L N 2.332 123.657 121.223 0.171 0.000 2.417 70 L HA 0.645 4.989 4.340 0.006 0.000 0.268 70 L C 0.025 177.073 176.870 0.296 0.000 1.158 70 L CA -0.238 54.714 54.840 0.187 0.000 0.819 70 L CB 0.525 42.706 42.059 0.204 0.000 1.112 70 L HN 0.758 nan 8.230 nan 0.000 0.458 71 F N -0.282 119.758 119.950 0.151 0.000 2.685 71 F HA 0.631 5.161 4.527 0.004 0.000 0.315 71 F C -1.272 174.679 175.800 0.252 0.000 1.126 71 F CA -1.368 56.740 58.000 0.180 0.000 0.950 71 F CB 1.074 40.166 39.000 0.154 0.000 1.360 71 F HN 0.396 nan 8.300 nan 0.000 0.469 72 W N 2.592 124.033 121.300 0.235 0.000 2.570 72 W HA 0.723 5.386 4.660 0.005 0.000 0.337 72 W C -1.619 175.032 176.519 0.220 0.000 1.067 72 W CA -0.995 56.417 57.345 0.113 0.000 1.229 72 W CB 1.685 31.197 29.460 0.087 0.000 1.355 72 W HN 0.400 nan 8.180 nan 0.000 0.555 73 K N 6.571 126.679 120.400 -0.487 0.000 2.463 73 K HA 0.330 4.654 4.320 0.006 0.000 0.255 73 K C -2.600 173.336 176.600 -1.108 0.000 0.942 73 K CA -1.926 54.007 56.287 -0.589 0.000 0.814 73 K CB 1.844 34.244 32.500 -0.168 0.000 1.122 73 K HN 0.316 nan 8.250 nan 0.000 0.425 74 P HA 0.119 nan 4.420 nan 0.000 0.272 74 P C 0.104 177.236 177.300 -0.280 0.000 1.223 74 P CA -0.055 62.530 63.100 -0.858 0.000 0.784 74 P CB 0.858 32.125 31.700 -0.722 0.000 0.923 75 N N 0.183 118.850 118.700 -0.054 0.000 2.364 75 N HA -0.115 4.628 4.740 0.006 0.000 0.183 75 N C 1.330 176.819 175.510 -0.035 0.000 1.022 75 N CA 1.334 54.374 53.050 -0.017 0.000 0.883 75 N CB -0.307 38.207 38.487 0.044 0.000 0.965 75 N HN 0.584 nan 8.380 nan 0.000 0.438 76 T N -2.705 111.825 114.554 -0.039 0.000 3.113 76 T HA 0.060 4.413 4.350 0.006 0.000 0.263 76 T C 1.737 176.412 174.700 -0.042 0.000 1.143 76 T CA 0.523 62.605 62.100 -0.031 0.000 1.090 76 T CB 0.074 68.930 68.868 -0.019 0.000 0.922 76 T HN -0.043 nan 8.240 nan 0.000 0.521 77 S N 0.718 116.379 115.700 -0.066 0.000 2.496 77 S HA 0.303 4.776 4.470 0.006 0.000 0.224 77 S C 0.752 175.357 174.600 0.008 0.000 0.996 77 S CA -0.243 57.946 58.200 -0.018 0.000 0.927 77 S CB -0.384 62.801 63.200 -0.025 0.000 0.774 77 S HN 0.474 nan 8.310 nan 0.000 0.524 78 L N 2.244 123.453 121.223 -0.024 0.000 2.525 78 L HA 0.135 4.479 4.340 0.006 0.000 0.278 78 L C -0.381 176.481 176.870 -0.014 0.000 1.218 78 L CA 0.066 54.888 54.840 -0.029 0.000 0.878 78 L CB 0.219 42.242 42.059 -0.060 0.000 1.127 78 L HN 0.192 nan 8.230 nan 0.000 0.492 79 L N 6.772 127.987 121.223 -0.013 0.000 2.455 79 L HA 0.660 5.003 4.340 0.006 0.000 0.264 79 L C -2.530 174.332 176.870 -0.014 0.000 0.968 79 L CA -1.364 53.474 54.840 -0.003 0.000 0.827 79 L CB 2.450 44.520 42.059 0.019 0.000 1.317 79 L HN 0.230 nan 8.230 nan 0.000 0.407 80 P HA 0.164 nan 4.420 nan 0.000 0.278 80 P C -1.022 176.283 177.300 0.009 0.000 1.266 80 P CA -0.267 62.842 63.100 0.016 0.000 0.807 80 P CB 0.490 32.229 31.700 0.064 0.000 1.094 81 H N 2.154 121.139 119.070 -0.141 0.000 3.064 81 H HA -0.007 4.552 4.556 0.005 0.000 0.329 81 H C 0.907 176.120 175.328 -0.191 0.000 1.020 81 H CA 1.349 57.226 56.048 -0.284 0.000 1.402 81 H CB 0.097 29.486 29.762 -0.621 0.000 1.379 81 H HN 0.363 nan 8.280 nan 0.000 0.594 82 K N 0.885 120.956 120.400 -0.548 0.000 3.609 82 K HA -0.121 4.203 4.320 0.006 0.000 0.277 82 K C 0.738 177.250 176.600 -0.146 0.000 1.196 82 K CA 1.110 57.159 56.287 -0.396 0.000 1.022 82 K CB -1.907 30.378 32.500 -0.359 0.000 1.292 82 K HN 0.828 nan 8.250 nan 0.000 0.484 83 G N 1.052 109.801 108.800 -0.085 0.000 2.594 83 G HA2 0.383 4.347 3.960 0.006 0.000 0.243 83 G HA3 0.383 4.347 3.960 0.006 0.000 0.243 83 G C 0.015 174.902 174.900 -0.021 0.000 1.229 83 G CA -0.252 44.832 45.100 -0.027 0.000 0.843 83 G HN -0.003 nan 8.290 nan 0.000 0.578 84 V N 1.355 121.272 119.914 0.004 0.000 2.406 84 V HA 0.176 4.300 4.120 0.006 0.000 0.272 84 V C 0.445 176.568 176.094 0.049 0.000 1.043 84 V CA -0.589 61.722 62.300 0.019 0.000 0.915 84 V CB 1.275 33.112 31.823 0.023 0.000 0.988 84 V HN 0.459 nan 8.190 nan 0.000 0.466 85 V N 6.938 126.888 119.914 0.060 0.000 2.530 85 V HA 0.276 4.399 4.120 0.006 0.000 0.282 85 V C 0.184 176.372 176.094 0.157 0.000 1.048 85 V CA -0.301 62.064 62.300 0.109 0.000 0.997 85 V CB 1.318 33.183 31.823 0.071 0.000 0.987 85 V HN 0.604 nan 8.190 nan 0.000 0.477 86 L N 5.463 126.811 121.223 0.209 0.000 2.265 86 L HA 0.386 4.730 4.340 0.006 0.000 0.288 86 L C -0.510 176.548 176.870 0.313 0.000 1.058 86 L CA -0.498 54.467 54.840 0.209 0.000 0.809 86 L CB 0.551 42.690 42.059 0.134 0.000 1.179 86 L HN 0.591 nan 8.230 nan 0.000 0.429 87 Y N 6.034 126.428 120.300 0.157 0.000 2.359 87 Y HA 0.262 4.815 4.550 0.006 0.000 0.334 87 Y C -2.055 173.929 175.900 0.141 0.000 1.058 87 Y CA -2.205 55.998 58.100 0.171 0.000 1.244 87 Y CB 0.913 39.426 38.460 0.088 0.000 1.187 87 Y HN 0.389 nan 8.280 nan 0.000 0.510 88 P HA -0.043 nan 4.420 nan 0.000 0.262 88 P C -1.114 176.302 177.300 0.193 0.000 1.199 88 P CA -0.039 63.100 63.100 0.067 0.000 0.763 88 P CB 0.401 32.137 31.700 0.060 0.000 0.790 89 K N 3.618 124.125 120.400 0.178 0.000 2.466 89 K HA 0.196 4.520 4.320 0.006 0.000 0.278 89 K C 1.418 178.118 176.600 0.166 0.000 1.048 89 K CA 1.514 57.904 56.287 0.170 0.000 1.088 89 K CB -1.054 31.506 32.500 0.101 0.000 0.884 89 K HN 0.694 nan 8.250 nan 0.000 0.478 90 G N 2.182 111.083 108.800 0.168 0.000 2.205 90 G HA2 -0.299 3.664 3.960 0.006 0.000 0.261 90 G HA3 -0.299 3.664 3.960 0.006 0.000 0.261 90 G C 0.283 175.252 174.900 0.116 0.000 0.980 90 G CA 0.195 45.369 45.100 0.123 0.000 0.632 90 G HN 0.995 nan 8.290 nan 0.000 0.533 91 A N -0.154 122.754 122.820 0.147 0.000 2.462 91 A HA 0.687 5.010 4.320 0.006 0.000 0.243 91 A C 1.274 178.861 177.584 0.005 0.000 1.076 91 A CA 1.006 53.029 52.037 -0.024 0.000 0.773 91 A CB 0.256 19.112 19.000 -0.239 0.000 1.010 91 A HN 0.450 nan 8.150 nan 0.000 0.493 92 R N 0.478 120.846 120.500 -0.220 0.000 2.221 92 R HA 0.164 4.507 4.340 0.006 0.000 0.195 92 R C -0.875 174.995 176.300 -0.716 0.000 0.956 92 R CA 0.650 56.433 56.100 -0.528 0.000 1.064 92 R CB 0.291 30.028 30.300 -0.938 0.000 1.049 92 R HN 0.716 nan 8.270 nan 0.000 0.534 93 F N 1.058 120.990 119.950 -0.029 0.000 2.453 93 F HA 0.335 4.866 4.527 0.006 0.000 0.358 93 F C -0.507 175.270 175.800 -0.039 0.000 1.129 93 F CA -0.816 57.174 58.000 -0.017 0.000 1.200 93 F CB 1.357 40.392 39.000 0.058 0.000 1.431 93 F HN -0.367 nan 8.300 nan 0.000 0.503 94 V N 2.584 122.480 119.914 -0.030 0.000 2.435 94 V HA 0.422 4.545 4.120 0.006 0.000 0.290 94 V C -0.171 175.801 176.094 -0.204 0.000 1.030 94 V CA -0.619 61.629 62.300 -0.088 0.000 0.881 94 V CB 1.302 32.968 31.823 -0.262 0.000 0.983 94 V HN 0.574 nan 8.190 nan 0.000 0.445 95 H N 3.307 122.313 119.070 -0.107 0.000 2.690 95 H HA 0.429 4.989 4.556 0.006 0.000 0.368 95 H C -1.025 174.182 175.328 -0.201 0.000 1.150 95 H CA -0.447 55.496 56.048 -0.176 0.000 1.174 95 H CB 2.446 32.080 29.762 -0.213 0.000 1.684 95 H HN 0.721 nan 8.280 nan 0.000 0.538 96 Y N -0.333 119.977 120.300 0.018 0.000 2.326 96 Y HA 0.512 5.065 4.550 0.006 0.000 0.324 96 Y C -0.430 175.472 175.900 0.003 0.000 1.291 96 Y CA -0.971 57.106 58.100 -0.038 0.000 1.348 96 Y CB 0.907 39.347 38.460 -0.033 0.000 1.294 96 Y HN 0.466 nan 8.280 nan 0.000 0.525 97 E N 1.700 122.063 120.200 0.272 0.000 2.361 97 E HA 0.290 4.643 4.350 0.006 0.000 0.270 97 E C -1.808 174.929 176.600 0.227 0.000 0.911 97 E CA -0.762 55.745 56.400 0.180 0.000 0.818 97 E CB 2.572 32.314 29.700 0.070 0.000 1.332 97 E HN 0.658 nan 8.360 nan 0.000 0.402 98 V N 3.829 123.898 119.914 0.258 0.000 2.470 98 V HA 0.203 4.326 4.120 0.006 0.000 0.276 98 V C -0.673 175.464 176.094 0.072 0.000 1.040 98 V CA 0.558 62.935 62.300 0.129 0.000 1.008 98 V CB 0.576 32.454 31.823 0.092 0.000 0.990 98 V HN 0.601 nan 8.190 nan 0.000 0.477 99 E N 5.307 125.553 120.200 0.077 0.000 2.340 99 E HA 0.358 4.711 4.350 0.006 0.000 0.273 99 E C -1.416 175.238 176.600 0.089 0.000 0.891 99 E CA -1.101 55.354 56.400 0.091 0.000 0.757 99 E CB 2.604 32.380 29.700 0.128 0.000 1.231 99 E HN 0.602 nan 8.360 nan 0.000 0.439 100 L N 1.871 123.155 121.223 0.103 0.000 2.360 100 L HA 0.433 4.776 4.340 0.006 0.000 0.276 100 L C -0.777 176.179 176.870 0.143 0.000 1.121 100 L CA 0.176 55.075 54.840 0.098 0.000 0.845 100 L CB 0.518 42.619 42.059 0.069 0.000 1.143 100 L HN 0.661 nan 8.230 nan 0.000 0.452 101 A N 5.539 128.457 122.820 0.164 0.000 2.288 101 A HA 0.700 5.023 4.320 0.006 0.000 0.320 101 A C -0.898 176.810 177.584 0.206 0.000 1.217 101 A CA -0.598 51.539 52.037 0.167 0.000 0.840 101 A CB 1.002 20.095 19.000 0.156 0.000 1.179 101 A HN 0.548 nan 8.150 nan 0.000 0.504 102 V N 3.345 123.343 119.914 0.140 0.000 2.398 102 V HA 0.374 4.497 4.120 0.006 0.000 0.286 102 V C -0.162 175.885 176.094 -0.078 0.000 1.026 102 V CA -0.504 61.805 62.300 0.015 0.000 0.868 102 V CB 1.437 33.295 31.823 0.059 0.000 0.982 102 V HN 0.606 nan 8.190 nan 0.000 0.443 103 V N 5.654 125.427 119.914 -0.235 0.000 2.370 103 V HA 0.327 4.451 4.120 0.006 0.000 0.279 103 V C 0.188 176.100 176.094 -0.304 0.000 1.029 103 V CA -0.668 61.474 62.300 -0.264 0.000 0.870 103 V CB 1.596 33.154 31.823 -0.442 0.000 0.984 103 V HN 0.624 nan 8.190 nan 0.000 0.451 104 V N 4.550 124.327 119.914 -0.228 0.000 2.637 104 V HA 0.295 4.419 4.120 0.006 0.000 0.296 104 V C 1.382 177.287 176.094 -0.314 0.000 1.046 104 V CA 1.082 63.259 62.300 -0.204 0.000 1.066 104 V CB 1.079 32.826 31.823 -0.126 0.000 0.968 104 V HN 1.044 nan 8.190 nan 0.000 0.483 105 G N 5.020 113.670 108.800 -0.249 0.000 2.784 105 G HA2 0.195 4.159 3.960 0.006 0.000 0.208 105 G HA3 0.195 4.159 3.960 0.006 0.000 0.208 105 G C 0.573 175.351 174.900 -0.203 0.000 1.120 105 G CA -0.201 44.718 45.100 -0.302 0.000 0.774 105 G HN 0.545 nan 8.290 nan 0.000 0.528 106 R N -0.120 120.334 120.500 -0.077 0.000 2.725 106 R HA 0.367 4.710 4.340 0.006 0.000 0.277 106 R C -3.062 173.297 176.300 0.099 0.000 0.987 106 R CA -1.895 54.209 56.100 0.006 0.000 0.901 106 R CB 2.183 32.480 30.300 -0.005 0.000 1.207 106 R HN -0.117 nan 8.270 nan 0.000 0.463 107 P HA -0.018 nan 4.420 nan 0.000 0.261 107 P C -0.845 176.466 177.300 0.018 0.000 1.183 107 P CA 0.826 63.943 63.100 0.027 0.000 0.761 107 P CB 0.490 32.201 31.700 0.018 0.000 0.785 108 M N 3.669 123.205 119.600 -0.107 0.000 2.253 108 M HA 0.478 4.962 4.480 0.006 0.000 0.314 108 M C -0.140 176.021 176.300 -0.231 0.000 1.019 108 M CA -0.615 54.518 55.300 -0.278 0.000 0.932 108 M CB 2.124 34.516 32.600 -0.345 0.000 1.606 108 M HN 0.020 nan 8.290 nan 0.000 0.430 109 K N 2.511 122.771 120.400 -0.233 0.000 2.619 109 K HA 0.437 4.760 4.320 0.006 0.000 0.251 109 K C -0.849 175.648 176.600 -0.171 0.000 0.987 109 K CA -0.329 55.849 56.287 -0.181 0.000 0.844 109 K CB 1.148 33.577 32.500 -0.118 0.000 1.237 109 K HN 0.605 nan 8.250 nan 0.000 0.447 110 R N 1.254 121.653 120.500 -0.169 0.000 3.422 110 R HA -0.115 4.229 4.340 0.006 0.000 0.267 110 R C -0.690 175.528 176.300 -0.137 0.000 1.074 110 R CA 0.694 56.718 56.100 -0.128 0.000 0.718 110 R CB -2.136 28.115 30.300 -0.081 0.000 1.157 110 R HN 0.261 nan 8.270 nan 0.000 0.440 111 V N 1.372 121.163 119.914 -0.205 0.000 2.498 111 V HA 0.197 4.320 4.120 0.006 0.000 0.279 111 V C 1.207 177.230 176.094 -0.119 0.000 1.048 111 V CA -0.282 61.880 62.300 -0.230 0.000 0.967 111 V CB 1.416 32.951 31.823 -0.480 0.000 0.988 111 V HN 0.233 nan 8.190 nan 0.000 0.473 112 R N 3.082 123.550 120.500 -0.053 0.000 2.539 112 R HA 0.423 4.766 4.340 0.006 0.000 0.275 112 R C 1.459 177.763 176.300 0.006 0.000 1.077 112 R CA 0.146 56.240 56.100 -0.009 0.000 1.097 112 R CB 0.533 30.840 30.300 0.012 0.000 1.018 112 R HN 0.835 nan 8.270 nan 0.000 0.483 113 A N 3.276 126.111 122.820 0.025 0.000 1.917 113 A HA -0.276 4.047 4.320 0.006 0.000 0.219 113 A C 1.858 179.470 177.584 0.047 0.000 1.182 113 A CA 2.075 54.137 52.037 0.040 0.000 0.633 113 A CB -0.565 18.468 19.000 0.054 0.000 0.819 113 A HN 0.872 nan 8.150 nan 0.000 0.448 114 K N -1.140 119.287 120.400 0.044 0.000 2.281 114 K HA -0.157 4.166 4.320 0.006 0.000 0.203 114 K C 0.305 176.942 176.600 0.062 0.000 1.046 114 K CA 1.716 58.031 56.287 0.046 0.000 0.938 114 K CB -0.211 32.312 32.500 0.038 0.000 0.737 114 K HN 0.387 nan 8.250 nan 0.000 0.458 115 D N 0.414 120.862 120.400 0.080 0.000 2.407 115 D HA 0.149 4.793 4.640 0.006 0.000 0.208 115 D C 1.699 178.128 176.300 0.214 0.000 1.083 115 D CA 0.522 54.604 54.000 0.138 0.000 0.844 115 D CB 0.572 41.479 40.800 0.180 0.000 0.967 115 D HN 0.318 nan 8.370 nan 0.000 0.506 116 A N 1.526 124.423 122.820 0.128 0.000 1.873 116 A HA -0.165 4.159 4.320 0.006 0.000 0.218 116 A C 2.195 179.885 177.584 0.176 0.000 1.193 116 A CA 1.007 53.114 52.037 0.116 0.000 0.629 116 A CB -0.889 18.134 19.000 0.038 0.000 0.826 116 A HN 0.220 nan 8.150 nan 0.000 0.447 117 L N -0.248 121.050 121.223 0.125 0.000 2.349 117 L HA -0.173 4.171 4.340 0.006 0.000 0.220 117 L C 1.341 178.261 176.870 0.082 0.000 1.130 117 L CA 0.987 55.891 54.840 0.107 0.000 0.791 117 L CB -0.675 41.445 42.059 0.102 0.000 0.918 117 L HN 0.365 nan 8.230 nan 0.000 0.444 118 D N -0.769 119.688 120.400 0.094 0.000 2.348 118 D HA -0.134 4.509 4.640 0.006 0.000 0.216 118 D C 1.411 177.613 176.300 -0.162 0.000 0.970 118 D CA 1.136 55.111 54.000 -0.042 0.000 0.889 118 D CB 0.133 40.873 40.800 -0.100 0.000 0.912 118 D HN 0.394 nan 8.370 nan 0.000 0.524 119 Y N 0.054 120.316 120.300 -0.064 0.000 2.457 119 Y HA 0.138 4.692 4.550 0.007 0.000 0.263 119 Y C 0.739 176.558 175.900 -0.134 0.000 1.164 119 Y CA -0.219 57.825 58.100 -0.092 0.000 1.274 119 Y CB 0.481 38.890 38.460 -0.085 0.000 1.097 119 Y HN -0.297 nan 8.280 nan 0.000 0.523 120 V N 1.729 121.631 119.914 -0.019 0.000 2.530 120 V HA -0.021 4.102 4.120 0.006 0.000 0.282 120 V C 0.965 176.930 176.094 -0.215 0.000 1.048 120 V CA -0.244 61.965 62.300 -0.151 0.000 0.997 120 V CB 1.425 33.135 31.823 -0.188 0.000 0.987 120 V HN 0.224 nan 8.190 nan 0.000 0.477 121 L N 4.943 125.993 121.223 -0.287 0.000 2.102 121 L HA 0.530 4.874 4.340 0.006 0.000 0.202 121 L C 0.906 177.611 176.870 -0.274 0.000 1.076 121 L CA 2.189 56.862 54.840 -0.278 0.000 0.761 121 L CB -0.276 41.566 42.059 -0.360 0.000 0.921 121 L HN 0.814 nan 8.230 nan 0.000 0.444 122 G N -3.450 105.105 108.800 -0.407 0.000 2.427 122 G HA2 0.341 4.305 3.960 0.006 0.000 0.306 122 G HA3 0.341 4.305 3.960 0.006 0.000 0.306 122 G C -1.975 172.544 174.900 -0.635 0.000 1.280 122 G CA -0.442 44.423 45.100 -0.391 0.000 0.837 122 G HN -0.044 nan 8.290 nan 0.000 0.482 123 Y N -1.409 118.895 120.300 0.007 0.000 2.605 123 Y HA 0.848 5.401 4.550 0.005 0.000 0.343 123 Y C 0.575 176.522 175.900 0.078 0.000 1.036 123 Y CA -0.464 57.654 58.100 0.031 0.000 1.065 123 Y CB 2.650 41.114 38.460 0.007 0.000 1.288 123 Y HN 0.794 nan 8.280 nan 0.000 0.481 124 T N 0.383 115.092 114.554 0.258 0.000 2.711 124 T HA 0.639 4.992 4.350 0.006 0.000 0.302 124 T C -1.781 172.997 174.700 0.130 0.000 1.373 124 T CA -0.558 61.658 62.100 0.193 0.000 1.000 124 T CB 0.816 69.823 68.868 0.233 0.000 1.483 124 T HN 0.466 nan 8.240 nan 0.000 0.499 125 I N 1.750 122.358 120.570 0.064 0.000 2.437 125 I HA 0.733 4.906 4.170 0.006 0.000 0.298 125 I C 0.097 176.233 176.117 0.031 0.000 0.984 125 I CA -0.857 60.462 61.300 0.030 0.000 1.214 125 I CB 1.732 39.720 38.000 -0.021 0.000 1.365 125 I HN 0.728 nan 8.210 nan 0.000 0.469 126 A N 4.185 127.033 122.820 0.045 0.000 2.435 126 A HA 0.604 4.927 4.320 0.006 0.000 0.304 126 A C -1.048 176.566 177.584 0.050 0.000 1.064 126 A CA -0.604 51.462 52.037 0.047 0.000 0.727 126 A CB 1.501 20.544 19.000 0.072 0.000 1.284 126 A HN 0.641 nan 8.150 nan 0.000 0.415 127 N N 1.525 120.249 118.700 0.040 0.000 2.626 127 N HA 0.217 4.961 4.740 0.006 0.000 0.242 127 N C -1.449 174.091 175.510 0.051 0.000 1.005 127 N CA -0.251 52.829 53.050 0.051 0.000 0.905 127 N CB 1.248 39.745 38.487 0.017 0.000 1.128 127 N HN 0.613 nan 8.380 nan 0.000 0.512 128 D N 3.870 124.322 120.400 0.086 0.000 2.619 128 D HA 0.158 4.801 4.640 0.006 0.000 0.224 128 D C 0.064 176.393 176.300 0.048 0.000 1.133 128 D CA -0.258 53.805 54.000 0.105 0.000 1.017 128 D CB -0.246 40.664 40.800 0.182 0.000 1.077 128 D HN 0.445 nan 8.370 nan 0.000 0.503 129 L N 1.708 122.889 121.223 -0.069 0.000 2.483 129 L HA 0.247 4.590 4.340 0.006 0.000 0.275 129 L C 0.353 177.148 176.870 -0.125 0.000 1.220 129 L CA 0.163 54.837 54.840 -0.276 0.000 0.833 129 L CB 0.886 42.426 42.059 -0.866 0.000 1.102 129 L HN 0.118 nan 8.230 nan 0.000 0.490 130 V N 1.375 121.230 119.914 -0.097 0.000 2.932 130 V HA 0.780 4.903 4.120 0.006 0.000 0.307 130 V C -1.038 175.155 176.094 0.166 0.000 1.147 130 V CA -0.415 61.956 62.300 0.117 0.000 0.951 130 V CB 2.124 33.960 31.823 0.023 0.000 1.031 130 V HN 0.771 nan 8.190 nan 0.000 0.426 131 A N 5.811 128.785 122.820 0.257 0.000 2.412 131 A HA 0.533 4.856 4.320 0.006 0.000 0.334 131 A C 0.872 178.431 177.584 -0.040 0.000 1.419 131 A CA -0.500 51.582 52.037 0.075 0.000 0.930 131 A CB 0.220 19.242 19.000 0.036 0.000 1.149 131 A HN 0.923 nan 8.150 nan 0.000 0.515 132 R N 1.049 121.563 120.500 0.023 0.000 2.200 132 R HA -0.160 4.183 4.340 0.006 0.000 0.234 132 R C 0.412 176.680 176.300 -0.054 0.000 1.127 132 R CA 1.720 57.813 56.100 -0.011 0.000 0.989 132 R CB -0.027 30.267 30.300 -0.009 0.000 0.869 132 R HN 0.739 nan 8.270 nan 0.000 0.459 133 D N -0.322 119.994 120.400 -0.141 0.000 2.182 133 D HA -0.180 4.463 4.640 0.006 0.000 0.201 133 D C 0.636 176.847 176.300 -0.149 0.000 0.986 133 D CA 1.250 55.135 54.000 -0.192 0.000 0.847 133 D CB -0.084 40.408 40.800 -0.513 0.000 0.942 133 D HN 0.331 nan 8.370 nan 0.000 0.467 134 Y N -0.150 120.187 120.300 0.062 0.000 2.493 134 Y HA 0.299 4.852 4.550 0.005 0.000 0.275 134 Y C 0.319 176.229 175.900 0.017 0.000 1.183 134 Y CA -0.657 57.461 58.100 0.031 0.000 1.258 134 Y CB -0.445 38.024 38.460 0.016 0.000 1.108 134 Y HN -0.236 nan 8.280 nan 0.000 0.521 135 V N 1.353 121.323 119.914 0.093 0.000 2.509 135 V HA 0.566 4.689 4.120 0.006 0.000 0.284 135 V C 0.442 176.549 176.094 0.023 0.000 1.047 135 V CA -0.181 62.145 62.300 0.043 0.000 0.952 135 V CB 1.331 33.147 31.823 -0.012 0.000 0.988 135 V HN 0.435 nan 8.190 nan 0.000 0.469 136 T N 0.362 114.926 114.554 0.015 0.000 2.647 136 T HA 0.350 4.703 4.350 0.006 0.000 0.295 136 T C 0.071 174.764 174.700 -0.012 0.000 1.126 136 T CA -0.783 61.315 62.100 -0.003 0.000 1.040 136 T CB 1.467 70.333 68.868 -0.003 0.000 1.472 136 T HN 0.312 nan 8.240 nan 0.000 0.500 137 N N 0.663 119.348 118.700 -0.025 0.000 2.276 137 N HA 0.207 4.950 4.740 0.006 0.000 0.212 137 N C -0.485 174.994 175.510 -0.051 0.000 1.127 137 N CA 0.057 53.092 53.050 -0.026 0.000 0.834 137 N CB 0.289 38.761 38.487 -0.026 0.000 1.014 137 N HN 0.592 nan 8.380 nan 0.000 0.491 138 T N 1.461 115.966 114.554 -0.081 0.000 2.753 138 T HA 0.228 4.581 4.350 0.006 0.000 0.297 138 T C -0.030 174.616 174.700 -0.091 0.000 0.981 138 T CA -0.399 61.566 62.100 -0.225 0.000 0.956 138 T CB 0.238 68.936 68.868 -0.283 0.000 0.936 138 T HN 0.061 nan 8.240 nan 0.000 0.463 139 F N 0.951 120.921 119.950 0.034 0.000 2.943 139 F HA -0.189 4.340 4.527 0.004 0.000 0.258 139 F C 0.907 176.734 175.800 0.045 0.000 0.995 139 F CA -0.022 58.008 58.000 0.051 0.000 0.896 139 F CB -1.663 37.376 39.000 0.064 0.000 0.821 139 F HN 0.554 nan 8.300 nan 0.000 0.828 140 R N 2.935 123.541 120.500 0.177 0.000 2.442 140 R HA 0.356 4.700 4.340 0.006 0.000 0.291 140 R C -2.069 174.254 176.300 0.038 0.000 1.069 140 R CA -1.133 55.013 56.100 0.076 0.000 1.022 140 R CB 0.642 30.962 30.300 0.032 0.000 0.976 140 R HN 0.045 nan 8.270 nan 0.000 0.443 141 P HA 0.282 nan 4.420 nan 0.000 0.285 141 P C -2.706 174.595 177.300 0.002 0.000 1.259 141 P CA -1.750 61.289 63.100 -0.101 0.000 0.794 141 P CB 1.061 32.593 31.700 -0.279 0.000 0.940 142 P HA 0.134 nan 4.420 nan 0.000 0.268 142 P C 1.305 178.677 177.300 0.119 0.000 1.208 142 P CA 0.069 63.245 63.100 0.125 0.000 0.777 142 P CB 0.471 32.237 31.700 0.111 0.000 0.875 143 I N 1.182 121.851 120.570 0.165 0.000 2.286 143 I HA -0.237 3.936 4.170 0.006 0.000 0.248 143 I C 2.436 178.597 176.117 0.073 0.000 1.115 143 I CA 1.369 62.764 61.300 0.158 0.000 1.392 143 I CB -0.317 37.830 38.000 0.245 0.000 1.065 143 I HN 0.413 nan 8.210 nan 0.000 0.418 144 R N 1.013 121.545 120.500 0.055 0.000 2.152 144 R HA -0.145 4.198 4.340 0.006 0.000 0.232 144 R C 2.161 178.480 176.300 0.031 0.000 1.117 144 R CA 1.440 57.525 56.100 -0.024 0.000 0.981 144 R CB -0.100 30.151 30.300 -0.082 0.000 0.870 144 R HN 0.376 nan 8.270 nan 0.000 0.451 145 A N -0.104 122.793 122.820 0.128 0.000 2.030 145 A HA 0.044 4.368 4.320 0.006 0.000 0.215 145 A C 1.515 179.210 177.584 0.184 0.000 1.164 145 A CA 0.671 52.837 52.037 0.215 0.000 0.697 145 A CB 0.212 19.314 19.000 0.171 0.000 0.827 145 A HN 0.120 nan 8.150 nan 0.000 0.457 146 K N -1.310 119.159 120.400 0.115 0.000 2.424 146 K HA 0.111 4.434 4.320 0.006 0.000 0.198 146 K C 1.406 178.080 176.600 0.122 0.000 1.190 146 K CA 0.904 57.286 56.287 0.159 0.000 0.935 146 K CB 0.002 32.532 32.500 0.051 0.000 1.087 146 K HN 0.300 nan 8.250 nan 0.000 0.524 147 G N 2.458 111.257 108.800 -0.002 0.000 3.440 147 G HA2 0.038 4.001 3.960 0.006 0.000 0.263 147 G HA3 0.038 4.001 3.960 0.006 0.000 0.263 147 G C 0.127 174.930 174.900 -0.162 0.000 1.236 147 G CA -0.346 44.682 45.100 -0.121 0.000 0.927 147 G HN 0.048 nan 8.290 nan 0.000 0.530 148 R N 0.652 120.999 120.500 -0.254 0.000 2.582 148 R HA 0.199 4.542 4.340 0.006 0.000 0.271 148 R C -0.687 175.466 176.300 -0.244 0.000 1.078 148 R CA -0.766 55.100 56.100 -0.390 0.000 1.127 148 R CB 0.643 30.417 30.300 -0.876 0.000 1.038 148 R HN 0.058 nan 8.270 nan 0.000 0.500 149 D N 1.730 122.028 120.400 -0.169 0.000 2.525 149 D HA -0.056 4.588 4.640 0.006 0.000 0.235 149 D C 0.924 177.240 176.300 0.028 0.000 1.137 149 D CA 1.485 55.450 54.000 -0.059 0.000 0.868 149 D CB 0.519 41.293 40.800 -0.043 0.000 1.180 149 D HN 0.804 nan 8.370 nan 0.000 0.465 150 T N -1.158 113.449 114.554 0.087 0.000 6.386 150 T HA -0.301 4.052 4.350 0.006 0.000 0.278 150 T C 0.880 175.762 174.700 0.304 0.000 2.163 150 T CA 0.693 62.889 62.100 0.159 0.000 3.541 150 T CB -2.430 66.532 68.868 0.158 0.000 1.383 150 T HN 0.428 nan 8.240 nan 0.000 1.186 151 F N 0.321 120.264 119.950 -0.011 0.000 2.769 151 F HA 0.521 5.051 4.527 0.005 0.000 0.304 151 F C 1.183 176.988 175.800 0.008 0.000 1.158 151 F CA -0.536 57.465 58.000 0.002 0.000 1.398 151 F CB 0.465 39.465 39.000 -0.000 0.000 1.094 151 F HN 0.272 nan 8.300 nan 0.000 0.553 152 L N 1.096 122.393 121.223 0.123 0.000 2.551 152 L HA 0.485 4.828 4.340 0.006 0.000 0.248 152 L C -2.821 174.062 176.870 0.021 0.000 1.509 152 L CA -2.199 52.675 54.840 0.056 0.000 0.842 152 L CB 0.131 42.213 42.059 0.038 0.000 1.087 152 L HN -0.264 nan 8.230 nan 0.000 0.512 153 P HA 0.242 nan 4.420 nan 0.000 0.266 153 P C -1.286 176.005 177.300 -0.015 0.000 1.195 153 P CA 0.133 63.229 63.100 -0.006 0.000 0.768 153 P CB 0.811 32.504 31.700 -0.012 0.000 0.838 154 L N 2.784 123.985 121.223 -0.037 0.000 2.505 154 L HA 0.772 5.115 4.340 0.006 0.000 0.266 154 L C 0.058 176.882 176.870 -0.076 0.000 0.954 154 L CA 0.424 55.237 54.840 -0.046 0.000 0.852 154 L CB 1.490 43.510 42.059 -0.065 0.000 1.282 154 L HN 0.690 nan 8.230 nan 0.000 0.403 155 G N 4.270 113.022 108.800 -0.079 0.000 2.260 155 G HA2 0.043 4.007 3.960 0.006 0.000 0.250 155 G HA3 0.043 4.007 3.960 0.006 0.000 0.250 155 G C -2.785 171.927 174.900 -0.314 0.000 1.340 155 G CA 0.046 45.053 45.100 -0.154 0.000 1.056 155 G HN 0.400 nan 8.290 nan 0.000 0.471 156 P HA 0.246 nan 4.420 nan 0.000 0.245 156 P C -0.024 176.856 177.300 -0.699 0.000 1.206 156 P CA 0.659 63.219 63.100 -0.900 0.000 0.781 156 P CB 0.023 30.633 31.700 -1.817 0.000 0.994 157 F N -0.426 119.504 119.950 -0.033 0.000 2.579 157 F HA 0.458 4.988 4.527 0.005 0.000 0.324 157 F C 0.263 176.153 175.800 0.150 0.000 1.058 157 F CA -1.631 56.419 58.000 0.084 0.000 0.944 157 F CB 1.235 40.260 39.000 0.041 0.000 1.245 157 F HN -0.393 nan 8.300 nan 0.000 0.477 158 L N 3.153 124.624 121.223 0.413 0.000 2.297 158 L HA 0.515 4.858 4.340 0.006 0.000 0.277 158 L C -0.953 176.048 176.870 0.218 0.000 1.040 158 L CA -0.555 54.466 54.840 0.301 0.000 0.867 158 L CB 0.446 42.681 42.059 0.293 0.000 1.244 158 L HN 0.369 nan 8.230 nan 0.000 0.433 159 V N 6.023 126.055 119.914 0.196 0.000 2.405 159 V HA 0.324 4.447 4.120 0.006 0.000 0.264 159 V C 0.282 176.440 176.094 0.108 0.000 1.048 159 V CA -0.290 62.096 62.300 0.144 0.000 0.966 159 V CB 0.826 32.738 31.823 0.149 0.000 1.015 159 V HN 0.577 nan 8.190 nan 0.000 0.477 160 V N 1.460 121.415 119.914 0.069 0.000 2.581 160 V HA 0.655 4.778 4.120 0.006 0.000 0.303 160 V C 0.271 176.389 176.094 0.039 0.000 1.041 160 V CA -0.828 61.494 62.300 0.036 0.000 0.907 160 V CB 1.240 33.068 31.823 0.009 0.000 0.994 160 V HN 0.928 nan 8.190 nan 0.000 0.442 161 E N 1.110 121.333 120.200 0.037 0.000 2.586 161 E HA -0.247 4.106 4.350 0.006 0.000 0.259 161 E C 0.550 177.171 176.600 0.036 0.000 1.107 161 E CA 1.230 57.649 56.400 0.031 0.000 0.754 161 E CB -1.235 28.473 29.700 0.014 0.000 1.335 161 E HN 0.974 nan 8.360 nan 0.000 0.411 162 E N -0.723 119.510 120.200 0.054 0.000 2.441 162 E HA 0.089 4.442 4.350 0.006 0.000 0.207 162 E C 0.063 176.675 176.600 0.020 0.000 0.803 162 E CA 0.098 56.517 56.400 0.031 0.000 1.240 162 E CB 0.955 30.670 29.700 0.024 0.000 1.233 162 E HN -0.006 nan 8.360 nan 0.000 0.590 163 V N 4.069 124.009 119.914 0.044 0.000 2.427 163 V HA -0.027 4.097 4.120 0.006 0.000 0.268 163 V C 1.153 177.243 176.094 -0.006 0.000 1.046 163 V CA 0.496 62.775 62.300 -0.036 0.000 0.970 163 V CB 0.915 32.634 31.823 -0.172 0.000 1.001 163 V HN 0.309 nan 8.190 nan 0.000 0.476 164 E N 2.941 123.122 120.200 -0.032 0.000 2.190 164 E HA 0.030 4.384 4.350 0.006 0.000 0.191 164 E C 0.081 176.672 176.600 -0.017 0.000 0.978 164 E CA 0.265 56.661 56.400 -0.008 0.000 0.839 164 E CB 0.507 30.204 29.700 -0.005 0.000 0.787 164 E HN 0.612 nan 8.360 nan 0.000 0.473 165 D N 0.586 120.950 120.400 -0.061 0.000 2.478 165 D HA 0.116 4.760 4.640 0.006 0.000 0.240 165 D C -2.078 174.134 176.300 -0.146 0.000 1.364 165 D CA -2.360 51.603 54.000 -0.062 0.000 0.987 165 D CB 1.896 42.683 40.800 -0.023 0.000 1.328 165 D HN -0.242 nan 8.370 nan 0.000 0.584 166 P HA -0.113 nan 4.420 nan 0.000 0.225 166 P C 0.525 177.722 177.300 -0.171 0.000 1.148 166 P CA 0.707 63.616 63.100 -0.319 0.000 0.779 166 P CB 0.503 32.025 31.700 -0.297 0.000 0.780 167 Q N -0.057 119.694 119.800 -0.082 0.000 2.280 167 Q HA 0.069 4.413 4.340 0.006 0.000 0.202 167 Q C 0.013 176.015 176.000 0.004 0.000 0.903 167 Q CA 0.577 56.361 55.803 -0.030 0.000 0.948 167 Q CB -0.170 28.570 28.738 0.004 0.000 1.058 167 Q HN 0.288 nan 8.270 nan 0.000 0.493 168 D N 0.336 120.708 120.400 -0.047 0.000 2.772 168 D HA 0.323 4.966 4.640 0.006 0.000 0.326 168 D C -1.255 174.967 176.300 -0.130 0.000 1.207 168 D CA -0.008 54.027 54.000 0.058 0.000 0.777 168 D CB -0.065 40.791 40.800 0.093 0.000 1.169 168 D HN -0.044 nan 8.370 nan 0.000 0.506 169 L N 1.376 122.309 121.223 -0.483 0.000 2.431 169 L HA 0.571 4.915 4.340 0.006 0.000 0.266 169 L C -0.218 176.284 176.870 -0.613 0.000 0.978 169 L CA -1.202 53.346 54.840 -0.487 0.000 0.822 169 L CB 1.598 43.407 42.059 -0.417 0.000 1.310 169 L HN 0.190 nan 8.230 nan 0.000 0.409 170 W N 2.705 123.881 121.300 -0.207 0.000 2.303 170 W HA 0.701 5.364 4.660 0.005 0.000 0.334 170 W C -1.591 174.897 176.519 -0.052 0.000 1.197 170 W CA -0.866 56.450 57.345 -0.047 0.000 1.262 170 W CB 0.618 30.152 29.460 0.122 0.000 1.153 170 W HN 0.285 nan 8.180 nan 0.000 0.596 171 L N 3.111 124.580 121.223 0.411 0.000 2.365 171 L HA 0.618 4.962 4.340 0.006 0.000 0.273 171 L C -0.079 176.977 176.870 0.309 0.000 1.000 171 L CA -0.940 54.071 54.840 0.285 0.000 0.819 171 L CB 1.909 44.019 42.059 0.085 0.000 1.284 171 L HN 0.511 nan 8.230 nan 0.000 0.418 172 R N 1.865 122.543 120.500 0.296 0.000 2.698 172 R HA 0.868 5.212 4.340 0.006 0.000 0.275 172 R C -1.385 174.922 176.300 0.012 0.000 1.001 172 R CA -0.803 55.351 56.100 0.091 0.000 0.896 172 R CB 2.535 32.879 30.300 0.073 0.000 1.218 172 R HN 0.713 nan 8.270 nan 0.000 0.462 173 A N 2.204 124.903 122.820 -0.201 0.000 2.398 173 A HA 0.701 5.025 4.320 0.006 0.000 0.301 173 A C -1.767 175.596 177.584 -0.370 0.000 1.041 173 A CA -0.552 51.328 52.037 -0.262 0.000 0.711 173 A CB 0.938 19.650 19.000 -0.480 0.000 1.240 173 A HN 0.594 nan 8.150 nan 0.000 0.420 174 Y N 0.529 120.708 120.300 -0.201 0.000 2.446 174 Y HA 0.594 5.148 4.550 0.006 0.000 0.345 174 Y C -0.094 175.718 175.900 -0.147 0.000 0.984 174 Y CA -1.035 56.989 58.100 -0.127 0.000 1.058 174 Y CB 2.392 40.805 38.460 -0.079 0.000 1.220 174 Y HN 0.381 nan 8.280 nan 0.000 0.455 175 V N 3.601 123.556 119.914 0.068 0.000 2.407 175 V HA 0.280 4.403 4.120 0.006 0.000 0.291 175 V C -0.545 175.578 176.094 0.049 0.000 1.018 175 V CA -1.292 61.030 62.300 0.036 0.000 0.842 175 V CB 1.110 32.967 31.823 0.056 0.000 0.996 175 V HN 0.952 nan 8.190 nan 0.000 0.426 176 N N 4.179 122.896 118.700 0.029 0.000 2.758 176 N HA -0.207 4.536 4.740 0.006 0.000 0.248 176 N C 1.189 176.716 175.510 0.028 0.000 1.076 176 N CA 1.399 54.460 53.050 0.018 0.000 0.696 176 N CB -1.135 37.360 38.487 0.014 0.000 0.979 176 N HN 1.516 nan 8.380 nan 0.000 0.550 177 G N -0.532 108.290 108.800 0.038 0.000 2.212 177 G HA2 -0.366 3.597 3.960 0.006 0.000 0.266 177 G HA3 -0.366 3.597 3.960 0.006 0.000 0.266 177 G C -0.147 174.836 174.900 0.138 0.000 0.978 177 G CA 0.839 45.959 45.100 0.034 0.000 0.632 177 G HN 0.688 nan 8.290 nan 0.000 0.537 178 E N 0.182 120.472 120.200 0.151 0.000 2.156 178 E HA 0.560 4.913 4.350 0.006 0.000 0.279 178 E C 0.246 176.925 176.600 0.132 0.000 0.965 178 E CA -1.121 55.364 56.400 0.143 0.000 0.789 178 E CB 0.704 30.443 29.700 0.065 0.000 1.098 178 E HN 0.257 nan 8.360 nan 0.000 0.397 179 L N 5.494 126.748 121.223 0.052 0.000 2.534 179 L HA 0.035 4.378 4.340 0.006 0.000 0.271 179 L C 0.746 177.505 176.870 -0.184 0.000 1.178 179 L CA 0.626 55.273 54.840 -0.322 0.000 0.907 179 L CB 0.271 42.133 42.059 -0.327 0.000 1.164 179 L HN 0.640 nan 8.230 nan 0.000 0.482 180 R N 2.809 123.193 120.500 -0.194 0.000 2.195 180 R HA 0.213 4.556 4.340 0.006 0.000 0.197 180 R C -0.017 176.271 176.300 -0.021 0.000 0.990 180 R CA 0.377 56.455 56.100 -0.037 0.000 1.048 180 R CB 0.180 30.533 30.300 0.089 0.000 0.997 180 R HN 0.826 nan 8.270 nan 0.000 0.502 181 Q N 0.065 119.815 119.800 -0.084 0.000 2.472 181 Q HA 0.248 4.591 4.340 0.006 0.000 0.281 181 Q C -1.754 174.195 176.000 -0.086 0.000 0.997 181 Q CA -0.398 55.383 55.803 -0.036 0.000 0.828 181 Q CB 2.242 31.030 28.738 0.084 0.000 1.443 181 Q HN -0.046 nan 8.270 nan 0.000 0.390 182 E N 0.746 120.917 120.200 -0.048 0.000 2.256 182 E HA 0.680 5.033 4.350 0.006 0.000 0.268 182 E C -1.068 175.548 176.600 0.028 0.000 0.877 182 E CA -0.778 55.606 56.400 -0.026 0.000 0.757 182 E CB 2.204 31.868 29.700 -0.059 0.000 1.183 182 E HN 0.748 nan 8.360 nan 0.000 0.418 183 G N 1.289 110.136 108.800 0.079 0.000 2.766 183 G HA2 0.402 4.366 3.960 0.006 0.000 0.288 183 G HA3 0.402 4.366 3.960 0.006 0.000 0.288 183 G C -1.637 173.396 174.900 0.222 0.000 1.408 183 G CA -0.299 44.857 45.100 0.094 0.000 0.852 183 G HN 0.440 nan 8.290 nan 0.000 0.487 184 H N -0.518 118.636 119.070 0.140 0.000 2.947 184 H HA 0.271 4.830 4.556 0.005 0.000 0.354 184 H C 1.086 176.568 175.328 0.257 0.000 1.085 184 H CA 0.306 56.465 56.048 0.185 0.000 1.253 184 H CB 2.319 32.176 29.762 0.158 0.000 1.757 184 H HN 0.648 nan 8.280 nan 0.000 0.523 185 T N 0.300 114.801 114.554 -0.088 0.000 3.098 185 T HA -0.142 4.212 4.350 0.006 0.000 0.266 185 T C 1.660 176.430 174.700 0.117 0.000 1.145 185 T CA 1.164 63.321 62.100 0.095 0.000 1.092 185 T CB -0.200 68.634 68.868 -0.056 0.000 0.908 185 T HN 0.427 nan 8.240 nan 0.000 0.526 186 S N 1.325 117.195 115.700 0.284 0.000 2.515 186 S HA 0.057 4.530 4.470 0.006 0.000 0.231 186 S C 1.828 176.509 174.600 0.134 0.000 0.987 186 S CA -0.156 58.187 58.200 0.238 0.000 0.936 186 S CB -0.390 63.013 63.200 0.339 0.000 0.766 186 S HN 0.597 nan 8.310 nan 0.000 0.528 187 R N 0.135 120.742 120.500 0.177 0.000 2.320 187 R HA 0.360 4.703 4.340 0.006 0.000 0.211 187 R C 0.191 176.386 176.300 -0.175 0.000 0.931 187 R CA -0.158 56.001 56.100 0.098 0.000 1.071 187 R CB -0.177 30.283 30.300 0.268 0.000 1.025 187 R HN 0.419 nan 8.270 nan 0.000 0.495 188 M N 1.311 120.697 119.600 -0.356 0.000 2.252 188 M HA -0.045 4.438 4.480 0.006 0.000 0.348 188 M C 1.100 177.217 176.300 -0.305 0.000 1.334 188 M CA 0.386 55.323 55.300 -0.605 0.000 1.071 188 M CB 0.749 33.133 32.600 -0.360 0.000 1.763 188 M HN 0.191 nan 8.290 nan 0.000 0.452 189 L N 3.741 124.801 121.223 -0.271 0.000 2.044 189 L HA -0.080 4.263 4.340 0.006 0.000 0.205 189 L C 0.052 176.764 176.870 -0.262 0.000 1.075 189 L CA 1.051 55.769 54.840 -0.204 0.000 0.747 189 L CB -0.207 41.776 42.059 -0.128 0.000 0.903 189 L HN 0.560 nan 8.230 nan 0.000 0.435 190 Y N 0.020 120.242 120.300 -0.131 0.000 2.335 190 Y HA 0.211 4.763 4.550 0.003 0.000 0.338 190 Y C 0.776 176.625 175.900 -0.085 0.000 0.977 190 Y CA -1.025 57.020 58.100 -0.093 0.000 1.114 190 Y CB 1.490 39.894 38.460 -0.095 0.000 1.182 190 Y HN -0.032 nan 8.280 nan 0.000 0.463 191 S N 0.705 116.452 115.700 0.079 0.000 2.608 191 S HA 0.128 4.602 4.470 0.006 0.000 0.261 191 S C 1.077 175.723 174.600 0.078 0.000 1.314 191 S CA -0.685 57.543 58.200 0.047 0.000 0.992 191 S CB 0.980 64.201 63.200 0.034 0.000 0.935 191 S HN 0.489 nan 8.310 nan 0.000 0.564 192 V N 1.690 121.646 119.914 0.069 0.000 2.287 192 V HA -0.209 3.915 4.120 0.006 0.000 0.248 192 V C 3.006 179.148 176.094 0.081 0.000 1.053 192 V CA 2.440 64.793 62.300 0.089 0.000 1.027 192 V CB -1.877 30.023 31.823 0.128 0.000 0.646 192 V HN 1.017 nan 8.190 nan 0.000 0.447 193 A N -0.412 122.455 122.820 0.078 0.000 1.908 193 A HA -0.270 4.054 4.320 0.006 0.000 0.218 193 A C 2.176 179.806 177.584 0.076 0.000 1.181 193 A CA 2.049 54.128 52.037 0.070 0.000 0.627 193 A CB -0.511 18.528 19.000 0.065 0.000 0.818 193 A HN 0.645 nan 8.150 nan 0.000 0.445 194 E N -0.287 119.975 120.200 0.102 0.000 2.106 194 E HA -0.116 4.237 4.350 0.006 0.000 0.192 194 E C 1.960 178.650 176.600 0.150 0.000 0.984 194 E CA 1.015 57.505 56.400 0.151 0.000 0.806 194 E CB -0.266 29.570 29.700 0.226 0.000 0.750 194 E HN 0.632 nan 8.360 nan 0.000 0.458 195 L N 0.547 121.836 121.223 0.110 0.000 2.056 195 L HA -0.181 4.162 4.340 0.006 0.000 0.207 195 L C 2.408 179.324 176.870 0.077 0.000 1.078 195 L CA 0.908 55.790 54.840 0.071 0.000 0.749 195 L CB -0.319 41.766 42.059 0.042 0.000 0.901 195 L HN 0.167 nan 8.230 nan 0.000 0.433 196 L N -0.465 120.779 121.223 0.036 0.000 2.201 196 L HA -0.191 4.152 4.340 0.006 0.000 0.212 196 L C 2.581 179.417 176.870 -0.058 0.000 1.105 196 L CA 1.042 55.865 54.840 -0.027 0.000 0.775 196 L CB -0.431 41.606 42.059 -0.037 0.000 0.913 196 L HN 0.365 nan 8.230 nan 0.000 0.440 197 E N 0.349 120.551 120.200 0.002 0.000 2.046 197 E HA -0.251 4.102 4.350 0.006 0.000 0.190 197 E C 2.187 178.793 176.600 0.008 0.000 0.982 197 E CA 1.044 57.440 56.400 -0.008 0.000 0.800 197 E CB -0.110 29.618 29.700 0.048 0.000 0.756 197 E HN 0.344 nan 8.360 nan 0.000 0.449 198 F N 1.509 121.428 119.950 -0.052 0.000 2.095 198 F HA -0.180 4.349 4.527 0.002 0.000 0.298 198 F C 1.932 177.686 175.800 -0.077 0.000 1.104 198 F CA 1.647 59.633 58.000 -0.023 0.000 1.232 198 F CB -0.165 38.808 39.000 -0.045 0.000 0.987 198 F HN 0.019 nan 8.300 nan 0.000 0.475 199 I N -0.098 120.360 120.570 -0.187 0.000 2.163 199 I HA -0.277 3.897 4.170 0.006 0.000 0.240 199 I C 2.601 178.230 176.117 -0.813 0.000 1.081 199 I CA 1.465 62.425 61.300 -0.567 0.000 1.353 199 I CB -0.876 36.966 38.000 -0.263 0.000 1.054 199 I HN 0.250 nan 8.210 nan 0.000 0.407 200 S N 0.204 115.633 115.700 -0.451 0.000 2.500 200 S HA -0.197 4.276 4.470 0.006 0.000 0.239 200 S C 1.838 176.222 174.600 -0.360 0.000 0.989 200 S CA 0.995 58.960 58.200 -0.391 0.000 0.951 200 S CB -0.437 62.588 63.200 -0.293 0.000 0.759 200 S HN 0.461 nan 8.310 nan 0.000 0.523 201 E N 1.380 121.364 120.200 -0.359 0.000 2.150 201 E HA -0.136 4.218 4.350 0.006 0.000 0.193 201 E C 1.282 177.803 176.600 -0.132 0.000 0.985 201 E CA 1.381 57.662 56.400 -0.199 0.000 0.814 201 E CB -0.095 29.529 29.700 -0.128 0.000 0.752 201 E HN 0.876 nan 8.360 nan 0.000 0.466 202 F N -1.518 118.308 119.950 -0.206 0.000 2.831 202 F HA 0.423 4.955 4.527 0.007 0.000 0.334 202 F C 0.475 176.192 175.800 -0.138 0.000 1.071 202 F CA -0.665 57.233 58.000 -0.170 0.000 1.172 202 F CB 0.185 39.063 39.000 -0.203 0.000 1.054 202 F HN -0.208 nan 8.300 nan 0.000 0.572 203 M N 2.214 121.418 119.600 -0.660 0.000 2.197 203 M HA 0.428 4.912 4.480 0.006 0.000 0.301 203 M C -1.116 175.001 176.300 -0.305 0.000 0.987 203 M CA -0.368 54.693 55.300 -0.397 0.000 0.921 203 M CB 1.837 34.127 32.600 -0.517 0.000 1.569 203 M HN -0.003 nan 8.290 nan 0.000 0.431 204 T N 6.009 120.460 114.554 -0.172 0.000 2.799 204 T HA 0.331 4.684 4.350 0.006 0.000 0.296 204 T C -0.092 174.533 174.700 -0.125 0.000 0.947 204 T CA -0.037 61.979 62.100 -0.140 0.000 1.141 204 T CB -0.180 68.637 68.868 -0.086 0.000 0.891 204 T HN 0.530 nan 8.240 nan 0.000 0.533 205 L N 4.112 125.253 121.223 -0.137 0.000 2.289 205 L HA 0.450 4.793 4.340 0.006 0.000 0.285 205 L C 0.686 177.516 176.870 -0.068 0.000 1.049 205 L CA -0.629 54.150 54.840 -0.101 0.000 0.804 205 L CB 1.067 43.054 42.059 -0.121 0.000 1.195 205 L HN 0.622 nan 8.230 nan 0.000 0.428 206 E N 3.404 123.583 120.200 -0.035 0.000 2.249 206 E HA 0.404 4.757 4.350 0.006 0.000 0.263 206 E C -2.473 174.105 176.600 -0.036 0.000 0.950 206 E CA -2.186 54.203 56.400 -0.019 0.000 0.827 206 E CB 1.092 30.800 29.700 0.014 0.000 1.220 206 E HN 0.315 nan 8.360 nan 0.000 0.411 207 P HA -0.108 nan 4.420 nan 0.000 0.262 207 P C -1.014 176.198 177.300 -0.148 0.000 1.182 207 P CA 0.955 63.912 63.100 -0.237 0.000 0.761 207 P CB -0.022 31.532 31.700 -0.243 0.000 0.795 208 Y N -1.124 119.133 120.300 -0.071 0.000 4.936 208 Y HA -0.243 4.311 4.550 0.006 0.000 0.266 208 Y C 0.711 176.661 175.900 0.085 0.000 0.909 208 Y CA 0.174 58.249 58.100 -0.041 0.000 1.828 208 Y CB -1.908 36.603 38.460 0.084 0.000 1.283 208 Y HN 0.358 nan 8.280 nan 0.000 0.511 209 D N 0.480 120.945 120.400 0.109 0.000 2.357 209 D HA 0.495 5.138 4.640 0.006 0.000 0.242 209 D C 0.066 176.427 176.300 0.101 0.000 1.153 209 D CA 0.256 54.324 54.000 0.113 0.000 0.918 209 D CB 1.451 42.277 40.800 0.042 0.000 1.181 209 D HN -0.062 nan 8.370 nan 0.000 0.435 210 V N 1.884 121.872 119.914 0.123 0.000 2.735 210 V HA 0.370 4.493 4.120 0.006 0.000 0.310 210 V C -0.622 175.508 176.094 0.059 0.000 1.061 210 V CA -0.940 61.429 62.300 0.115 0.000 0.913 210 V CB 2.020 33.962 31.823 0.199 0.000 1.005 210 V HN 0.299 nan 8.190 nan 0.000 0.428 211 L N 5.645 126.893 121.223 0.043 0.000 2.325 211 L HA 0.639 4.983 4.340 0.006 0.000 0.281 211 L C -0.903 175.992 176.870 0.042 0.000 1.004 211 L CA 0.012 54.864 54.840 0.021 0.000 0.823 211 L CB 1.300 43.369 42.059 0.018 0.000 1.236 211 L HN 0.552 nan 8.230 nan 0.000 0.415 212 L N 4.700 125.926 121.223 0.006 0.000 2.275 212 L HA 0.400 4.743 4.340 0.006 0.000 0.288 212 L C 1.069 177.976 176.870 0.061 0.000 1.046 212 L CA -0.285 54.580 54.840 0.041 0.000 0.805 212 L CB 1.521 43.586 42.059 0.010 0.000 1.193 212 L HN 0.802 nan 8.230 nan 0.000 0.426 213 T N -1.305 113.322 114.554 0.123 0.000 3.144 213 T HA 0.408 4.761 4.350 0.006 0.000 0.249 213 T C 0.818 175.669 174.700 0.251 0.000 1.089 213 T CA 0.150 62.342 62.100 0.153 0.000 0.989 213 T CB 0.133 69.093 68.868 0.154 0.000 0.992 213 T HN 0.953 nan 8.240 nan 0.000 0.540 214 G N -0.245 108.719 108.800 0.273 0.000 2.631 214 G HA2 0.191 4.154 3.960 0.006 0.000 0.504 214 G HA3 0.191 4.154 3.960 0.006 0.000 0.504 214 G C -0.571 174.522 174.900 0.322 0.000 1.306 214 G CA -0.428 44.883 45.100 0.352 0.000 0.897 214 G HN 0.782 nan 8.290 nan 0.000 0.520 215 T N 1.367 116.026 114.554 0.175 0.000 2.885 215 T HA 0.739 5.092 4.350 0.006 0.000 0.322 215 T C -2.839 171.671 174.700 -0.316 0.000 1.387 215 T CA -0.099 61.842 62.100 -0.264 0.000 1.041 215 T CB 2.311 71.129 68.868 -0.083 0.000 1.287 215 T HN 0.705 nan 8.240 nan 0.000 0.491 216 P HA 0.378 nan 4.420 nan 0.000 0.281 216 P C -0.821 176.416 177.300 -0.105 0.000 1.249 216 P CA -0.604 62.368 63.100 -0.214 0.000 0.810 216 P CB 0.808 32.370 31.700 -0.230 0.000 1.008 217 K N 0.619 120.990 120.400 -0.048 0.000 2.414 217 K HA 0.504 4.828 4.320 0.006 0.000 0.272 217 K C 0.785 177.351 176.600 -0.057 0.000 0.993 217 K CA 0.351 56.599 56.287 -0.066 0.000 0.964 217 K CB 0.169 32.638 32.500 -0.051 0.000 0.925 217 K HN 0.768 nan 8.250 nan 0.000 0.487 218 G N 0.780 109.538 108.800 -0.070 0.000 2.489 218 G HA2 0.265 4.228 3.960 0.006 0.000 0.305 218 G HA3 0.265 4.228 3.960 0.006 0.000 0.305 218 G C -1.254 173.627 174.900 -0.031 0.000 1.311 218 G CA -0.850 44.229 45.100 -0.035 0.000 0.813 218 G HN 0.353 nan 8.290 nan 0.000 0.480 219 I N 2.666 123.241 120.570 0.008 0.000 2.270 219 I HA 0.183 4.356 4.170 0.006 0.000 0.300 219 I C 1.293 177.425 176.117 0.025 0.000 1.186 219 I CA 0.073 61.391 61.300 0.031 0.000 1.431 219 I CB -0.294 37.731 38.000 0.041 0.000 1.485 219 I HN 0.475 nan 8.210 nan 0.000 0.650 220 S N 2.980 118.635 115.700 -0.074 0.000 2.568 220 S HA 0.123 4.597 4.470 0.006 0.000 0.232 220 S C 0.555 174.981 174.600 -0.291 0.000 0.975 220 S CA -0.531 57.395 58.200 -0.456 0.000 0.949 220 S CB 0.087 62.693 63.200 -0.991 0.000 0.829 220 S HN 0.664 nan 8.310 nan 0.000 0.479 221 Q N 2.080 121.746 119.800 -0.223 0.000 2.332 221 Q HA 0.427 4.770 4.340 0.006 0.000 0.263 221 Q C -0.358 175.554 176.000 -0.146 0.000 0.979 221 Q CA -0.354 55.154 55.803 -0.492 0.000 0.885 221 Q CB 0.909 29.420 28.738 -0.378 0.000 1.218 221 Q HN 0.437 nan 8.270 nan 0.000 0.405 222 V N 0.979 120.833 119.914 -0.101 0.000 3.001 222 V HA 0.795 4.918 4.120 0.006 0.000 0.314 222 V C -0.820 175.330 176.094 0.092 0.000 1.099 222 V CA -1.094 61.231 62.300 0.041 0.000 0.989 222 V CB 2.137 34.024 31.823 0.108 0.000 1.040 222 V HN 0.928 nan 8.190 nan 0.000 0.434 223 R N 1.074 121.595 120.500 0.035 0.000 2.855 223 R HA 0.607 4.950 4.340 0.006 0.000 0.266 223 R C -3.013 173.190 176.300 -0.162 0.000 1.034 223 R CA -2.118 53.916 56.100 -0.109 0.000 0.944 223 R CB 2.104 32.310 30.300 -0.156 0.000 1.219 223 R HN 0.471 nan 8.270 nan 0.000 0.474 224 P HA -0.035 nan 4.420 nan 0.000 0.264 224 P C 0.487 177.717 177.300 -0.116 0.000 1.183 224 P CA 1.349 64.314 63.100 -0.225 0.000 0.763 224 P CB 0.500 32.011 31.700 -0.315 0.000 0.807 225 G N 2.023 110.790 108.800 -0.056 0.000 2.258 225 G HA2 -0.187 3.777 3.960 0.006 0.000 0.233 225 G HA3 -0.187 3.777 3.960 0.006 0.000 0.233 225 G C 0.032 174.918 174.900 -0.024 0.000 1.006 225 G CA -0.302 44.774 45.100 -0.039 0.000 0.620 225 G HN 0.501 nan 8.290 nan 0.000 0.511 226 D N 0.371 120.760 120.400 -0.018 0.000 2.382 226 D HA 0.462 5.106 4.640 0.006 0.000 0.240 226 D C 0.361 176.661 176.300 -0.002 0.000 1.146 226 D CA 0.223 54.221 54.000 -0.004 0.000 0.897 226 D CB 1.777 42.585 40.800 0.013 0.000 1.197 226 D HN 0.213 nan 8.370 nan 0.000 0.432 227 V N 3.081 122.991 119.914 -0.006 0.000 2.350 227 V HA 0.251 4.374 4.120 0.006 0.000 0.285 227 V C 0.230 176.311 176.094 -0.021 0.000 1.014 227 V CA -0.546 61.743 62.300 -0.018 0.000 0.831 227 V CB 0.968 32.776 31.823 -0.025 0.000 1.000 227 V HN 0.368 nan 8.190 nan 0.000 0.433 228 M N 5.312 124.893 119.600 -0.033 0.000 2.188 228 M HA 0.539 5.022 4.480 0.006 0.000 0.357 228 M C -0.015 176.247 176.300 -0.064 0.000 1.204 228 M CA -0.061 55.199 55.300 -0.066 0.000 1.095 228 M CB 1.123 33.676 32.600 -0.079 0.000 1.604 228 M HN 0.478 nan 8.290 nan 0.000 0.464 229 R N 3.326 123.795 120.500 -0.051 0.000 2.422 229 R HA 0.530 4.873 4.340 0.006 0.000 0.307 229 R C -2.045 174.275 176.300 0.033 0.000 1.004 229 R CA -0.657 55.431 56.100 -0.019 0.000 0.882 229 R CB 0.965 31.235 30.300 -0.049 0.000 1.164 229 R HN 0.567 nan 8.270 nan 0.000 0.489 230 L N 3.177 124.393 121.223 -0.011 0.000 2.309 230 L HA 0.484 4.827 4.340 0.006 0.000 0.282 230 L C -0.230 176.683 176.870 0.070 0.000 1.036 230 L CA -0.073 54.774 54.840 0.012 0.000 0.806 230 L CB 1.753 43.786 42.059 -0.042 0.000 1.220 230 L HN 0.597 nan 8.230 nan 0.000 0.429 231 E N 3.596 123.900 120.200 0.172 0.000 2.293 231 E HA 0.666 5.019 4.350 0.006 0.000 0.270 231 E C -1.280 175.437 176.600 0.196 0.000 0.879 231 E CA -0.555 55.978 56.400 0.222 0.000 0.756 231 E CB 2.863 32.821 29.700 0.430 0.000 1.208 231 E HN 0.365 nan 8.360 nan 0.000 0.428 232 I N 1.483 122.012 120.570 -0.068 0.000 2.619 232 I HA 0.164 4.337 4.170 0.006 0.000 0.292 232 I C -0.106 175.532 176.117 -0.798 0.000 1.100 232 I CA -0.806 60.279 61.300 -0.358 0.000 1.043 232 I CB 2.165 40.044 38.000 -0.201 0.000 1.239 232 I HN 0.539 nan 8.210 nan 0.000 0.420 233 E N 4.201 123.453 120.200 -1.579 0.000 2.868 233 E HA -0.042 4.311 4.350 0.006 0.000 0.246 233 E C 1.178 177.416 176.600 -0.603 0.000 0.962 233 E CA 1.355 56.852 56.400 -1.505 0.000 0.955 233 E CB 0.158 28.958 29.700 -1.500 0.000 0.903 233 E HN 0.928 nan 8.360 nan 0.000 0.524 234 G N 3.762 112.357 108.800 -0.341 0.000 2.184 234 G HA2 -0.283 3.681 3.960 0.006 0.000 0.264 234 G HA3 -0.283 3.681 3.960 0.006 0.000 0.264 234 G C 0.630 175.479 174.900 -0.085 0.000 0.975 234 G CA 0.475 45.485 45.100 -0.150 0.000 0.642 234 G HN 0.563 nan 8.290 nan 0.000 0.536 235 L N 0.284 121.449 121.223 -0.097 0.000 2.728 235 L HA 0.507 4.850 4.340 0.006 0.000 0.238 235 L C 1.700 178.636 176.870 0.110 0.000 1.143 235 L CA 0.293 55.145 54.840 0.020 0.000 0.937 235 L CB -0.199 41.857 42.059 -0.005 0.000 1.225 235 L HN 1.053 nan 8.230 nan 0.000 0.507 236 G N 1.103 109.949 108.800 0.077 0.000 2.527 236 G HA2 -0.040 3.924 3.960 0.006 0.000 0.227 236 G HA3 -0.040 3.924 3.960 0.006 0.000 0.227 236 G C -0.584 174.317 174.900 0.000 0.000 1.291 236 G CA -0.282 44.885 45.100 0.111 0.000 0.904 236 G HN 0.484 nan 8.290 nan 0.000 0.577 237 A N -1.194 121.550 122.820 -0.127 0.000 2.398 237 A HA 0.775 5.099 4.320 0.006 0.000 0.301 237 A C -0.806 176.554 177.584 -0.372 0.000 1.041 237 A CA 0.009 51.951 52.037 -0.158 0.000 0.711 237 A CB 1.811 20.758 19.000 -0.088 0.000 1.240 237 A HN 2.150 nan 8.150 nan 0.000 0.420 238 L N 1.797 122.881 121.223 -0.233 0.000 2.280 238 L HA 0.628 4.971 4.340 0.006 0.000 0.287 238 L C -0.056 176.819 176.870 0.009 0.000 1.023 238 L CA 0.105 54.832 54.840 -0.188 0.000 0.819 238 L CB 1.092 43.067 42.059 -0.141 0.000 1.212 238 L HN 0.764 nan 8.230 nan 0.000 0.420 239 E N 3.993 124.308 120.200 0.191 0.000 2.187 239 E HA 0.515 4.869 4.350 0.006 0.000 0.268 239 E C -1.444 175.099 176.600 -0.095 0.000 0.896 239 E CA -0.629 55.774 56.400 0.005 0.000 0.766 239 E CB 1.096 30.786 29.700 -0.018 0.000 1.142 239 E HN 0.793 nan 8.360 nan 0.000 0.408 240 N N 4.779 123.437 118.700 -0.071 0.000 2.397 240 N HA 0.370 5.114 4.740 0.006 0.000 0.291 240 N C -2.801 172.684 175.510 -0.043 0.000 1.065 240 N CA -1.182 51.827 53.050 -0.068 0.000 0.884 240 N CB 2.354 40.816 38.487 -0.042 0.000 1.551 240 N HN 0.304 nan 8.380 nan 0.000 0.487 241 P HA 0.429 nan 4.420 nan 0.000 0.281 241 P C -0.836 176.470 177.300 0.010 0.000 1.264 241 P CA -0.404 62.686 63.100 -0.017 0.000 0.824 241 P CB 1.606 33.292 31.700 -0.023 0.000 1.092 242 I N 0.410 120.994 120.570 0.024 0.000 2.474 242 I HA 0.417 4.590 4.170 0.006 0.000 0.294 242 I C 0.462 176.609 176.117 0.050 0.000 1.005 242 I CA -0.549 60.788 61.300 0.062 0.000 1.113 242 I CB 2.028 40.085 38.000 0.095 0.000 1.289 242 I HN 0.248 nan 8.210 nan 0.000 0.436 243 E N 4.218 124.464 120.200 0.078 0.000 2.369 243 E HA 0.379 4.733 4.350 0.006 0.000 0.270 243 E C -1.178 175.480 176.600 0.097 0.000 0.909 243 E CA -0.895 55.537 56.400 0.055 0.000 0.775 243 E CB 2.445 32.170 29.700 0.043 0.000 1.270 243 E HN 0.479 nan 8.360 nan 0.000 0.445 244 E N 1.432 121.667 120.200 0.059 0.000 2.373 244 E HA 0.088 4.441 4.350 0.006 0.000 0.263 244 E C -0.473 176.182 176.600 0.092 0.000 1.073 244 E CA -0.092 56.364 56.400 0.092 0.000 0.894 244 E CB 0.858 30.576 29.700 0.031 0.000 1.008 244 E HN 0.370 nan 8.360 nan 0.000 0.420 245 E N 2.666 122.933 120.200 0.113 0.000 2.422 245 E HA 0.057 4.410 4.350 0.006 0.000 0.260 245 E C -1.748 174.882 176.600 0.051 0.000 1.108 245 E CA -1.158 55.288 56.400 0.077 0.000 0.943 245 E CB -0.121 29.622 29.700 0.073 0.000 0.961 245 E HN 0.341 nan 8.360 nan 0.000 0.443 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.115 63.100 0.025 0.000 0.800 246 P CB 0.000 31.711 31.700 0.019 0.000 0.726