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 1ezi_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKQNIAVILA RQNXXXLPLK NLRKXNGISL LGHTINAAIS SKCFDRIIVS DATA SEQUENCE TDGGLIAEEA KNFGVEVVLR PAEXXXXXXS SISGVIHALE TIGSNSGTVT DATA SEQUENCE LLQPTSPLRT GAHIREAFSL FDEKIKGSVV SACPXEHHPL KTLLQINNGE DATA SEQUENCE YAPXRHLSDL EQPRQQLPQA FRPNGAIYIN DTASLIANNC FFIAPTKLYI DATA SEQUENCE XSHQDSIDID TELDLQQAEN I 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.024 0.000 1.382 2 E CA 0.000 56.411 56.400 0.018 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 K N 1.753 122.172 120.400 0.031 0.000 2.485 3 K HA 0.089 4.407 4.320 -0.004 0.000 0.277 3 K C -0.379 176.246 176.600 0.041 0.000 0.990 3 K CA 0.456 56.768 56.287 0.042 0.000 0.994 3 K CB 0.380 32.914 32.500 0.056 0.000 0.906 3 K HN 0.427 nan 8.250 nan 0.000 0.488 4 Q N 1.599 121.428 119.800 0.048 0.000 2.345 4 Q HA 0.277 4.614 4.340 -0.004 0.000 0.275 4 Q C -1.116 174.930 176.000 0.076 0.000 1.063 4 Q CA -1.003 54.830 55.803 0.050 0.000 0.819 4 Q CB 1.952 30.714 28.738 0.041 0.000 1.356 4 Q HN 0.423 nan 8.270 nan 0.000 0.418 5 N N 2.431 121.184 118.700 0.088 0.000 2.420 5 N HA 0.386 5.123 4.740 -0.004 0.000 0.249 5 N C -0.904 174.742 175.510 0.228 0.000 1.033 5 N CA 0.063 53.211 53.050 0.162 0.000 0.944 5 N CB 0.947 39.481 38.487 0.079 0.000 1.113 5 N HN 0.473 nan 8.380 nan 0.000 0.502 6 I N 1.141 121.831 120.570 0.200 0.000 2.460 6 I HA 0.470 4.638 4.170 -0.004 0.000 0.298 6 I C 0.157 176.277 176.117 0.005 0.000 0.989 6 I CA -0.973 60.392 61.300 0.109 0.000 1.173 6 I CB 1.722 39.745 38.000 0.039 0.000 1.338 6 I HN 0.331 nan 8.210 nan 0.000 0.456 7 A N 6.086 128.752 122.820 -0.257 0.000 2.318 7 A HA 0.777 5.095 4.320 -0.004 0.000 0.324 7 A C -0.857 176.552 177.584 -0.292 0.000 1.170 7 A CA -0.487 51.191 52.037 -0.599 0.000 0.810 7 A CB 1.269 19.433 19.000 -1.394 0.000 1.198 7 A HN 0.437 nan 8.150 nan 0.000 0.484 8 V N 3.774 123.568 119.914 -0.201 0.000 2.409 8 V HA 0.391 4.509 4.120 -0.004 0.000 0.291 8 V C -0.509 175.520 176.094 -0.109 0.000 1.020 8 V CA -0.127 62.107 62.300 -0.110 0.000 0.848 8 V CB 1.384 33.186 31.823 -0.035 0.000 0.990 8 V HN 0.747 nan 8.190 nan 0.000 0.430 9 I N 6.007 126.520 120.570 -0.096 0.000 2.371 9 I HA 0.372 4.540 4.170 -0.004 0.000 0.282 9 I C -0.364 175.720 176.117 -0.055 0.000 1.031 9 I CA -0.241 61.008 61.300 -0.085 0.000 1.180 9 I CB 1.188 39.129 38.000 -0.099 0.000 1.336 9 I HN 0.351 nan 8.210 nan 0.000 0.467 10 L N 6.215 127.410 121.223 -0.048 0.000 2.331 10 L HA 0.652 4.990 4.340 -0.004 0.000 0.278 10 L C 0.328 177.178 176.870 -0.034 0.000 1.106 10 L CA -0.299 54.523 54.840 -0.030 0.000 0.824 10 L CB 1.103 43.146 42.059 -0.026 0.000 1.142 10 L HN 0.686 nan 8.230 nan 0.000 0.443 11 A N 4.799 127.603 122.820 -0.027 0.000 2.599 11 A HA 0.510 4.828 4.320 -0.004 0.000 0.281 11 A C -0.432 177.141 177.584 -0.018 0.000 1.137 11 A CA -0.710 51.311 52.037 -0.027 0.000 0.767 11 A CB 0.735 19.713 19.000 -0.036 0.000 1.266 11 A HN 0.760 nan 8.150 nan 0.000 0.420 12 R N 0.799 121.289 120.500 -0.016 0.000 2.583 12 R HA 0.349 4.687 4.340 -0.004 0.000 0.268 12 R C 0.829 177.124 176.300 -0.009 0.000 1.101 12 R CA -0.512 55.580 56.100 -0.013 0.000 1.180 12 R CB 0.544 30.837 30.300 -0.013 0.000 1.128 12 R HN 0.801 nan 8.270 nan 0.000 0.568 13 Q N 1.093 120.889 119.800 -0.007 0.000 1.937 13 Q HA -0.078 4.259 4.340 -0.004 0.000 0.198 13 Q C 0.037 176.035 176.000 -0.003 0.000 0.977 13 Q CA 1.552 57.353 55.803 -0.003 0.000 0.836 13 Q CB -0.397 28.340 28.738 -0.002 0.000 0.899 13 Q HN 0.696 nan 8.270 nan 0.000 0.437 19 P HA 0.265 nan 4.420 nan 0.000 0.267 19 P C -0.222 177.082 177.300 0.006 0.000 1.205 19 P CA -0.104 62.999 63.100 0.005 0.000 0.765 19 P CB 0.464 32.167 31.700 0.006 0.000 0.828 20 L N 1.585 122.811 121.223 0.005 0.000 3.742 20 L HA -0.316 4.021 4.340 -0.004 0.000 0.431 20 L C 1.805 178.680 176.870 0.007 0.000 1.220 20 L CA 1.140 55.984 54.840 0.006 0.000 0.863 20 L CB -2.232 39.833 42.059 0.009 0.000 1.751 20 L HN 0.529 nan 8.230 nan 0.000 0.922 21 K N -0.726 119.677 120.400 0.005 0.000 2.059 21 K HA -0.273 4.045 4.320 -0.004 0.000 0.212 21 K C 1.396 178.000 176.600 0.006 0.000 1.050 21 K CA 2.436 58.726 56.287 0.005 0.000 0.927 21 K CB -0.466 32.035 32.500 0.002 0.000 0.714 21 K HN 0.668 nan 8.250 nan 0.000 0.447 22 N N 0.606 119.307 118.700 0.000 0.000 2.364 22 N HA -0.047 4.690 4.740 -0.004 0.000 0.183 22 N C 1.488 176.998 175.510 0.000 0.000 1.022 22 N CA 0.721 53.768 53.050 -0.005 0.000 0.883 22 N CB -0.046 38.431 38.487 -0.016 0.000 0.965 22 N HN 0.161 nan 8.380 nan 0.000 0.438 23 L N 0.248 121.476 121.223 0.009 0.000 2.554 23 L HA 0.145 4.483 4.340 -0.004 0.000 0.225 23 L C 0.314 177.202 176.870 0.031 0.000 1.104 23 L CA -0.149 54.702 54.840 0.019 0.000 0.866 23 L CB 0.117 42.188 42.059 0.020 0.000 1.047 23 L HN 0.049 nan 8.230 nan 0.000 0.468 24 R N 2.346 122.863 120.500 0.029 0.000 2.538 24 R HA 0.075 4.413 4.340 -0.004 0.000 0.282 24 R C 0.015 176.349 176.300 0.056 0.000 1.009 24 R CA 0.508 56.629 56.100 0.036 0.000 1.063 24 R CB 0.179 30.495 30.300 0.028 0.000 0.945 24 R HN 0.227 nan 8.270 nan 0.000 0.414 28 G N 0.758 109.609 108.800 0.085 0.000 2.267 28 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.257 28 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.257 28 G C 0.061 174.989 174.900 0.046 0.000 0.998 28 G CA 0.370 45.504 45.100 0.056 0.000 0.620 28 G HN 0.344 nan 8.290 nan 0.000 0.529 29 I N 2.277 122.868 120.570 0.034 0.000 2.404 29 I HA 0.444 4.612 4.170 -0.004 0.000 0.293 29 I C 1.153 177.268 176.117 -0.003 0.000 0.992 29 I CA -0.409 60.846 61.300 -0.075 0.000 1.149 29 I CB 1.839 39.568 38.000 -0.451 0.000 1.315 29 I HN 0.326 nan 8.210 nan 0.000 0.446 30 S N 5.762 121.483 115.700 0.034 0.000 2.580 30 S HA 0.174 4.642 4.470 -0.004 0.000 0.266 30 S C 1.151 175.815 174.600 0.106 0.000 1.354 30 S CA -0.495 57.741 58.200 0.060 0.000 1.008 30 S CB 0.798 64.011 63.200 0.023 0.000 0.898 30 S HN 0.597 nan 8.310 nan 0.000 0.555 31 L N 0.426 121.711 121.223 0.104 0.000 2.046 31 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 31 L C 2.582 179.465 176.870 0.022 0.000 1.077 31 L CA 1.173 56.075 54.840 0.104 0.000 0.747 31 L CB -0.745 41.338 42.059 0.040 0.000 0.896 31 L HN 0.696 nan 8.230 nan 0.000 0.432 32 L N 0.421 121.608 121.223 -0.060 0.000 2.012 32 L HA -0.115 4.222 4.340 -0.004 0.000 0.210 32 L C 2.379 179.045 176.870 -0.339 0.000 1.073 32 L CA 2.235 56.981 54.840 -0.157 0.000 0.748 32 L CB -1.130 40.836 42.059 -0.155 0.000 0.891 32 L HN 0.148 nan 8.230 nan 0.000 0.431 33 G N -1.859 106.638 108.800 -0.505 0.000 2.442 33 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.219 33 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.219 33 G C 1.519 176.136 174.900 -0.472 0.000 1.141 33 G CA 0.881 45.363 45.100 -1.030 0.000 0.763 33 G HN 0.551 nan 8.290 nan 0.000 0.554 34 H N 0.259 119.231 119.070 -0.162 0.000 2.321 34 H HA -0.049 4.505 4.556 -0.003 0.000 0.300 34 H C 2.880 178.174 175.328 -0.057 0.000 1.087 34 H CA 1.779 57.798 56.048 -0.050 0.000 1.319 34 H CB -0.395 29.357 29.762 -0.016 0.000 1.379 34 H HN 0.263 nan 8.280 nan 0.000 0.501 35 T N 1.047 115.621 114.554 0.033 0.000 2.857 35 T HA -0.028 4.320 4.350 -0.004 0.000 0.266 35 T C 2.360 177.032 174.700 -0.047 0.000 1.048 35 T CA 0.585 62.685 62.100 -0.000 0.000 1.139 35 T CB -0.136 68.718 68.868 -0.024 0.000 0.874 35 T HN 0.195 nan 8.240 nan 0.000 0.455 36 I N 1.508 121.986 120.570 -0.153 0.000 2.226 36 I HA -0.191 3.976 4.170 -0.004 0.000 0.245 36 I C 2.265 178.372 176.117 -0.016 0.000 1.100 36 I CA 1.293 62.506 61.300 -0.145 0.000 1.374 36 I CB -0.400 37.397 38.000 -0.338 0.000 1.057 36 I HN 0.322 nan 8.210 nan 0.000 0.413 37 N N 0.517 119.218 118.700 0.002 0.000 2.166 37 N HA -0.153 4.585 4.740 -0.004 0.000 0.186 37 N C 1.955 177.522 175.510 0.095 0.000 1.019 37 N CA 1.060 54.171 53.050 0.101 0.000 0.856 37 N CB -0.132 38.426 38.487 0.118 0.000 0.993 37 N HN 0.336 nan 8.380 nan 0.000 0.426 38 A N 1.216 124.091 122.820 0.092 0.000 1.898 38 A HA -0.001 4.317 4.320 -0.004 0.000 0.216 38 A C 2.330 180.002 177.584 0.147 0.000 1.181 38 A CA 1.594 53.696 52.037 0.110 0.000 0.620 38 A CB -0.815 18.255 19.000 0.117 0.000 0.819 38 A HN 0.337 nan 8.150 nan 0.000 0.442 39 A N 0.104 123.018 122.820 0.155 0.000 1.865 39 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 39 A C 2.140 179.899 177.584 0.291 0.000 1.191 39 A CA 1.648 53.855 52.037 0.284 0.000 0.623 39 A CB -0.681 18.350 19.000 0.052 0.000 0.826 39 A HN 0.493 nan 8.150 nan 0.000 0.444 40 I N 0.689 121.358 120.570 0.165 0.000 2.142 40 I HA -0.278 3.890 4.170 -0.004 0.000 0.240 40 I C 2.900 179.065 176.117 0.080 0.000 1.078 40 I CA 1.789 63.165 61.300 0.127 0.000 1.343 40 I CB -0.324 37.740 38.000 0.107 0.000 1.046 40 I HN 0.509 nan 8.210 nan 0.000 0.405 41 S N 0.255 115.997 115.700 0.071 0.000 2.419 41 S HA -0.175 4.293 4.470 -0.004 0.000 0.233 41 S C 2.094 176.693 174.600 -0.002 0.000 1.016 41 S CA 1.110 59.329 58.200 0.032 0.000 0.974 41 S CB -0.831 62.390 63.200 0.036 0.000 0.786 41 S HN 0.574 nan 8.310 nan 0.000 0.492 42 S N 2.170 117.877 115.700 0.011 0.000 2.419 42 S HA -0.109 4.359 4.470 -0.004 0.000 0.233 42 S C 1.013 175.504 174.600 -0.181 0.000 1.016 42 S CA 1.142 59.301 58.200 -0.068 0.000 0.974 42 S CB -0.857 62.321 63.200 -0.036 0.000 0.786 42 S HN 0.639 nan 8.310 nan 0.000 0.492 43 K N -1.289 119.021 120.400 -0.150 0.000 3.274 43 K HA -0.198 4.119 4.320 -0.004 0.000 0.305 43 K C 0.773 177.152 176.600 -0.368 0.000 1.225 43 K CA 0.775 56.950 56.287 -0.186 0.000 0.904 43 K CB -2.777 29.639 32.500 -0.140 0.000 1.227 43 K HN 0.587 nan 8.250 nan 0.000 0.453 44 C N -0.045 118.847 119.300 -0.679 0.000 2.563 44 C HA 0.138 4.595 4.460 -0.004 0.000 0.268 44 C C 0.840 175.114 174.990 -1.193 0.000 1.365 44 C CA -0.162 58.167 59.018 -1.148 0.000 1.754 44 C CB -0.659 26.078 27.740 -1.671 0.000 1.932 44 C HN 0.252 nan 8.230 nan 0.000 0.536 45 F N 0.928 120.755 119.950 -0.204 0.000 2.458 45 F HA 0.339 4.863 4.527 -0.004 0.000 0.330 45 F C 1.015 176.764 175.800 -0.086 0.000 1.082 45 F CA -0.712 57.210 58.000 -0.130 0.000 0.995 45 F CB 0.634 39.594 39.000 -0.066 0.000 1.170 45 F HN -0.045 nan 8.300 nan 0.000 0.478 46 D N 0.609 121.074 120.400 0.109 0.000 2.216 46 D HA 0.030 4.668 4.640 -0.004 0.000 0.208 46 D C 0.527 176.873 176.300 0.076 0.000 0.960 46 D CA 1.089 55.123 54.000 0.056 0.000 0.861 46 D CB 0.356 41.178 40.800 0.038 0.000 0.985 46 D HN 0.311 nan 8.370 nan 0.000 0.493 47 R N 0.399 120.963 120.500 0.106 0.000 2.628 47 R HA 0.582 4.920 4.340 -0.004 0.000 0.288 47 R C -0.627 175.695 176.300 0.037 0.000 0.980 47 R CA -0.542 55.594 56.100 0.060 0.000 0.891 47 R CB 2.292 32.611 30.300 0.032 0.000 1.188 47 R HN -0.070 nan 8.270 nan 0.000 0.450 48 I N 3.668 124.240 120.570 0.003 0.000 2.447 48 I HA 0.381 4.548 4.170 -0.004 0.000 0.287 48 I C -0.745 175.340 176.117 -0.052 0.000 1.023 48 I CA -0.877 60.382 61.300 -0.069 0.000 1.083 48 I CB 1.731 39.709 38.000 -0.037 0.000 1.245 48 I HN 0.333 nan 8.210 nan 0.000 0.434 49 I N 6.839 127.364 120.570 -0.076 0.000 2.509 49 I HA 0.405 4.573 4.170 -0.004 0.000 0.293 49 I C -0.343 175.742 176.117 -0.053 0.000 1.020 49 I CA -0.711 60.561 61.300 -0.047 0.000 1.088 49 I CB 2.165 40.144 38.000 -0.035 0.000 1.267 49 I HN 0.107 nan 8.210 nan 0.000 0.430 50 V N 4.415 124.309 119.914 -0.033 0.000 2.384 50 V HA 0.466 4.584 4.120 -0.004 0.000 0.287 50 V C -0.058 176.031 176.094 -0.008 0.000 1.020 50 V CA -0.545 61.736 62.300 -0.033 0.000 0.850 50 V CB 1.565 33.366 31.823 -0.035 0.000 0.987 50 V HN 0.749 nan 8.190 nan 0.000 0.436 51 S N 4.148 119.847 115.700 -0.002 0.000 2.422 51 S HA 0.691 5.159 4.470 -0.004 0.000 0.308 51 S C -0.279 174.327 174.600 0.010 0.000 1.097 51 S CA -0.143 58.072 58.200 0.025 0.000 1.099 51 S CB 1.121 64.351 63.200 0.050 0.000 0.976 51 S HN 0.924 nan 8.310 nan 0.000 0.471 52 T N 2.165 116.726 114.554 0.012 0.000 2.696 52 T HA 0.552 4.900 4.350 -0.004 0.000 0.291 52 T C -1.626 173.074 174.700 0.000 0.000 1.095 52 T CA -0.514 61.586 62.100 0.001 0.000 1.026 52 T CB 1.295 70.162 68.868 -0.001 0.000 1.390 52 T HN 0.701 nan 8.240 nan 0.000 0.513 53 D N -0.851 119.546 120.400 -0.005 0.000 2.760 53 D HA 0.478 5.116 4.640 -0.004 0.000 0.314 53 D C -0.028 176.270 176.300 -0.003 0.000 1.464 53 D CA -0.418 53.577 54.000 -0.007 0.000 0.797 53 D CB 0.434 41.224 40.800 -0.016 0.000 1.149 53 D HN 0.745 nan 8.370 nan 0.000 0.455 54 G N -1.115 107.686 108.800 0.001 0.000 2.768 54 G HA2 0.469 4.427 3.960 -0.004 0.000 0.297 54 G HA3 0.469 4.427 3.960 -0.004 0.000 0.297 54 G C 0.729 175.634 174.900 0.008 0.000 1.430 54 G CA -0.486 44.616 45.100 0.004 0.000 1.030 54 G HN 0.076 nan 8.290 nan 0.000 0.553 55 G N 0.644 109.450 108.800 0.010 0.000 2.432 55 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.219 55 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.219 55 G C 1.698 176.608 174.900 0.017 0.000 1.135 55 G CA 0.929 46.037 45.100 0.013 0.000 0.767 55 G HN 0.535 nan 8.290 nan 0.000 0.550 56 L N 0.191 121.423 121.223 0.015 0.000 2.079 56 L HA -0.086 4.252 4.340 -0.004 0.000 0.210 56 L C 2.763 179.646 176.870 0.022 0.000 1.081 56 L CA 0.577 55.428 54.840 0.019 0.000 0.752 56 L CB -0.272 41.796 42.059 0.016 0.000 0.896 56 L HN 0.149 nan 8.230 nan 0.000 0.433 57 I N -0.181 120.397 120.570 0.014 0.000 2.233 57 I HA -0.182 3.985 4.170 -0.004 0.000 0.243 57 I C 2.845 178.972 176.117 0.016 0.000 1.093 57 I CA 1.460 62.765 61.300 0.009 0.000 1.380 57 I CB -1.431 36.568 38.000 -0.002 0.000 1.067 57 I HN 0.152 nan 8.210 nan 0.000 0.413 58 A N 0.625 123.455 122.820 0.017 0.000 1.908 58 A HA -0.277 4.040 4.320 -0.004 0.000 0.218 58 A C 2.274 179.879 177.584 0.036 0.000 1.181 58 A CA 2.214 54.264 52.037 0.022 0.000 0.627 58 A CB -0.668 18.344 19.000 0.020 0.000 0.818 58 A HN 0.430 nan 8.150 nan 0.000 0.445 59 E N 0.082 120.304 120.200 0.037 0.000 2.077 59 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 59 E C 1.901 178.547 176.600 0.076 0.000 0.989 59 E CA 1.835 58.262 56.400 0.045 0.000 0.800 59 E CB -0.278 29.443 29.700 0.035 0.000 0.746 59 E HN 0.616 nan 8.360 nan 0.000 0.452 60 E N -0.107 120.146 120.200 0.088 0.000 2.110 60 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 60 E C 1.811 178.550 176.600 0.233 0.000 0.988 60 E CA 1.522 58.020 56.400 0.163 0.000 0.804 60 E CB -0.525 29.240 29.700 0.109 0.000 0.745 60 E HN 0.325 nan 8.360 nan 0.000 0.458 61 A N 0.863 123.749 122.820 0.110 0.000 1.877 61 A HA -0.207 4.111 4.320 -0.004 0.000 0.216 61 A C 2.079 179.752 177.584 0.148 0.000 1.186 61 A CA 1.867 53.959 52.037 0.091 0.000 0.620 61 A CB -0.468 18.547 19.000 0.026 0.000 0.822 61 A HN 0.218 nan 8.150 nan 0.000 0.443 62 K N -0.210 120.251 120.400 0.102 0.000 2.063 62 K HA -0.136 4.181 4.320 -0.004 0.000 0.208 62 K C 1.594 178.246 176.600 0.086 0.000 1.048 62 K CA 1.380 57.714 56.287 0.078 0.000 0.928 62 K CB -0.270 32.259 32.500 0.048 0.000 0.713 62 K HN 0.376 nan 8.250 nan 0.000 0.442 63 N N 0.352 119.114 118.700 0.103 0.000 2.348 63 N HA -0.128 4.610 4.740 -0.004 0.000 0.185 63 N C 1.070 176.546 175.510 -0.056 0.000 1.019 63 N CA 1.095 54.156 53.050 0.017 0.000 0.880 63 N CB -0.128 38.359 38.487 0.001 0.000 0.965 63 N HN 0.120 nan 8.380 nan 0.000 0.437 64 F N -0.156 119.787 119.950 -0.012 0.000 2.765 64 F HA 0.264 4.789 4.527 -0.004 0.000 0.302 64 F C 1.617 177.412 175.800 -0.008 0.000 1.111 64 F CA 0.061 58.053 58.000 -0.013 0.000 1.359 64 F CB -0.094 38.897 39.000 -0.015 0.000 1.097 64 F HN 0.030 nan 8.300 nan 0.000 0.577 65 G N 0.910 109.777 108.800 0.112 0.000 2.160 65 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.244 65 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.244 65 G C -0.193 174.753 174.900 0.076 0.000 1.022 65 G CA 0.187 45.327 45.100 0.067 0.000 0.741 65 G HN 0.197 nan 8.290 nan 0.000 0.508 66 V N -0.314 119.654 119.914 0.090 0.000 3.019 66 V HA 0.540 4.658 4.120 -0.004 0.000 0.317 66 V C 0.591 176.707 176.094 0.037 0.000 1.094 66 V CA -0.993 61.342 62.300 0.059 0.000 1.000 66 V CB 1.932 33.789 31.823 0.057 0.000 1.060 66 V HN 0.421 nan 8.190 nan 0.000 0.443 67 E N 0.776 120.987 120.200 0.019 0.000 2.373 67 E HA 0.483 4.831 4.350 -0.004 0.000 0.263 67 E C -1.272 175.333 176.600 0.008 0.000 1.073 67 E CA -0.299 56.109 56.400 0.012 0.000 0.894 67 E CB 1.571 31.273 29.700 0.004 0.000 1.008 67 E HN 0.352 nan 8.360 nan 0.000 0.420 68 V N 2.266 122.187 119.914 0.011 0.000 2.735 68 V HA 0.319 4.437 4.120 -0.004 0.000 0.310 68 V C -0.562 175.542 176.094 0.017 0.000 1.061 68 V CA -0.861 61.447 62.300 0.013 0.000 0.913 68 V CB 2.056 33.890 31.823 0.019 0.000 1.005 68 V HN 0.371 nan 8.190 nan 0.000 0.428 69 V N 5.248 125.177 119.914 0.026 0.000 2.407 69 V HA 0.422 4.539 4.120 -0.004 0.000 0.291 69 V C -0.431 175.705 176.094 0.070 0.000 1.018 69 V CA -0.475 61.854 62.300 0.048 0.000 0.842 69 V CB 1.602 33.456 31.823 0.052 0.000 0.996 69 V HN 0.653 nan 8.190 nan 0.000 0.426 70 L N 6.055 127.321 121.223 0.071 0.000 2.350 70 L HA 0.531 4.869 4.340 -0.004 0.000 0.275 70 L C 0.380 177.295 176.870 0.075 0.000 1.099 70 L CA 0.355 55.228 54.840 0.055 0.000 0.808 70 L CB 0.920 43.002 42.059 0.039 0.000 1.149 70 L HN 0.533 nan 8.230 nan 0.000 0.442 71 R N 4.093 124.601 120.500 0.014 0.000 2.445 71 R HA 0.479 4.816 4.340 -0.004 0.000 0.308 71 R C -2.279 173.980 176.300 -0.069 0.000 0.961 71 R CA -1.700 54.357 56.100 -0.071 0.000 0.862 71 R CB 1.282 31.511 30.300 -0.119 0.000 1.144 71 R HN 0.475 nan 8.270 nan 0.000 0.447 72 P HA 0.086 nan 4.420 nan 0.000 0.271 72 P C 0.284 177.547 177.300 -0.062 0.000 1.218 72 P CA 0.175 63.241 63.100 -0.056 0.000 0.780 72 P CB 1.051 32.723 31.700 -0.047 0.000 0.901 73 A N 2.030 124.827 122.820 -0.038 0.000 4.368 73 A HA -0.381 3.937 4.320 -0.004 0.000 0.362 73 A C 0.781 178.342 177.584 -0.038 0.000 2.036 73 A CA 2.276 54.294 52.037 -0.032 0.000 0.807 73 A CB -2.430 16.553 19.000 -0.029 0.000 1.408 73 A HN 0.678 nan 8.150 nan 0.000 0.477 82 S N 3.328 119.077 115.700 0.082 0.000 2.353 82 S HA -0.106 4.362 4.470 -0.004 0.000 0.222 82 S C 1.773 176.520 174.600 0.245 0.000 1.035 82 S CA 1.705 59.989 58.200 0.141 0.000 1.025 82 S CB -0.453 62.815 63.200 0.114 0.000 0.902 82 S HN 0.756 nan 8.310 nan 0.000 0.440 83 I N 1.815 122.510 120.570 0.208 0.000 2.335 83 I HA -0.152 4.016 4.170 -0.004 0.000 0.251 83 I C 2.034 178.125 176.117 -0.043 0.000 1.129 83 I CA 1.146 62.388 61.300 -0.098 0.000 1.402 83 I CB -0.447 37.370 38.000 -0.305 0.000 1.069 83 I HN 0.106 nan 8.210 nan 0.000 0.424 84 S N 0.325 116.028 115.700 0.006 0.000 2.383 84 S HA -0.049 4.419 4.470 -0.004 0.000 0.227 84 S C 2.059 176.690 174.600 0.051 0.000 1.026 84 S CA 1.033 59.240 58.200 0.013 0.000 0.981 84 S CB -0.981 62.220 63.200 0.001 0.000 0.818 84 S HN 0.661 nan 8.310 nan 0.000 0.472 85 G N 1.470 110.305 108.800 0.059 0.000 2.421 85 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.216 85 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.216 85 G C 1.453 176.419 174.900 0.110 0.000 1.171 85 G CA 0.911 46.058 45.100 0.078 0.000 0.775 85 G HN 0.410 nan 8.290 nan 0.000 0.543 86 V N 1.421 121.398 119.914 0.104 0.000 2.343 86 V HA -0.128 3.990 4.120 -0.004 0.000 0.247 86 V C 2.799 178.917 176.094 0.040 0.000 1.051 86 V CA 1.057 63.410 62.300 0.088 0.000 1.036 86 V CB -0.304 31.607 31.823 0.147 0.000 0.654 86 V HN 0.263 nan 8.190 nan 0.000 0.451 87 I N -0.229 120.352 120.570 0.018 0.000 2.226 87 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 87 I C 2.425 178.562 176.117 0.032 0.000 1.100 87 I CA 1.993 63.294 61.300 0.002 0.000 1.374 87 I CB -1.413 36.579 38.000 -0.013 0.000 1.057 87 I HN 0.513 nan 8.210 nan 0.000 0.413 88 H N 1.404 120.464 119.070 -0.016 0.000 2.293 88 H HA -0.160 4.393 4.556 -0.004 0.000 0.300 88 H C 2.145 177.468 175.328 -0.008 0.000 1.082 88 H CA 1.996 58.038 56.048 -0.011 0.000 1.308 88 H CB 0.329 30.086 29.762 -0.008 0.000 1.375 88 H HN 0.254 nan 8.280 nan 0.000 0.495 89 A N 1.343 124.158 122.820 -0.009 0.000 1.917 89 A HA -0.157 4.160 4.320 -0.004 0.000 0.219 89 A C 2.847 180.377 177.584 -0.091 0.000 1.182 89 A CA 1.589 53.590 52.037 -0.060 0.000 0.633 89 A CB -0.970 18.040 19.000 0.017 0.000 0.819 89 A HN 0.456 nan 8.150 nan 0.000 0.448 90 L N -0.915 120.274 121.223 -0.057 0.000 2.093 90 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 90 L C 2.630 179.458 176.870 -0.071 0.000 1.085 90 L CA 1.598 56.409 54.840 -0.048 0.000 0.755 90 L CB -0.481 41.561 42.059 -0.028 0.000 0.904 90 L HN 0.492 nan 8.230 nan 0.000 0.435 91 E N -0.797 119.342 120.200 -0.102 0.000 2.107 91 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 91 E C 2.097 178.612 176.600 -0.142 0.000 0.982 91 E CA 1.516 57.852 56.400 -0.106 0.000 0.809 91 E CB -0.083 29.556 29.700 -0.102 0.000 0.756 91 E HN 0.411 nan 8.360 nan 0.000 0.459 92 T N 2.169 116.580 114.554 -0.238 0.000 2.684 92 T HA -0.148 4.200 4.350 -0.004 0.000 0.267 92 T C 2.036 176.669 174.700 -0.110 0.000 1.036 92 T CA 1.436 63.406 62.100 -0.217 0.000 1.148 92 T CB -0.247 68.442 68.868 -0.298 0.000 0.863 92 T HN 0.333 nan 8.240 nan 0.000 0.436 93 I N -1.050 119.468 120.570 -0.087 0.000 3.578 93 I HA 0.383 4.550 4.170 -0.004 0.000 0.295 93 I C 1.337 177.432 176.117 -0.038 0.000 1.280 93 I CA 0.300 61.571 61.300 -0.049 0.000 1.347 93 I CB -0.775 37.205 38.000 -0.034 0.000 1.051 93 I HN 0.302 nan 8.210 nan 0.000 0.460 94 G N 2.215 110.986 108.800 -0.047 0.000 2.298 94 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.287 94 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.287 94 G C 0.042 174.930 174.900 -0.020 0.000 1.075 94 G CA 0.509 45.589 45.100 -0.033 0.000 0.960 94 G HN 0.645 nan 8.290 nan 0.000 0.502 95 S N -0.295 115.394 115.700 -0.019 0.000 2.478 95 S HA 0.660 5.128 4.470 -0.004 0.000 0.312 95 S C 0.721 175.319 174.600 -0.004 0.000 1.094 95 S CA 0.051 58.248 58.200 -0.005 0.000 1.081 95 S CB 0.894 64.095 63.200 0.002 0.000 1.007 95 S HN 0.980 nan 8.310 nan 0.000 0.475 96 N N 2.175 120.877 118.700 0.003 0.000 2.184 96 N HA 0.195 4.933 4.740 -0.004 0.000 0.234 96 N C -0.700 174.819 175.510 0.016 0.000 1.282 96 N CA -0.388 52.664 53.050 0.004 0.000 0.877 96 N CB 0.806 39.293 38.487 0.000 0.000 1.184 96 N HN 0.287 nan 8.380 nan 0.000 0.510 97 S N -1.054 114.660 115.700 0.023 0.000 2.575 97 S HA 0.775 5.243 4.470 -0.004 0.000 0.278 97 S C -0.022 174.606 174.600 0.047 0.000 1.139 97 S CA 0.265 58.486 58.200 0.035 0.000 0.954 97 S CB 0.828 64.047 63.200 0.032 0.000 1.054 97 S HN 0.853 nan 8.310 nan 0.000 0.483 98 G N 2.611 111.450 108.800 0.065 0.000 2.317 98 G HA2 0.128 4.086 3.960 -0.004 0.000 0.196 98 G HA3 0.128 4.086 3.960 -0.004 0.000 0.196 98 G C -0.274 174.670 174.900 0.074 0.000 1.255 98 G CA 0.181 45.331 45.100 0.083 0.000 1.243 98 G HN 1.749 nan 8.290 nan 0.000 0.535 99 T N -2.642 111.948 114.554 0.059 0.000 2.924 99 T HA 0.808 5.155 4.350 -0.004 0.000 0.291 99 T C -0.989 173.731 174.700 0.034 0.000 1.045 99 T CA -0.086 61.996 62.100 -0.031 0.000 1.015 99 T CB 2.074 70.867 68.868 -0.125 0.000 1.103 99 T HN 2.067 nan 8.240 nan 0.000 0.496 100 V N 1.189 121.095 119.914 -0.014 0.000 2.668 100 V HA 0.674 4.792 4.120 -0.004 0.000 0.304 100 V C -1.164 174.948 176.094 0.029 0.000 1.071 100 V CA -0.209 62.111 62.300 0.033 0.000 0.894 100 V CB 2.191 34.029 31.823 0.026 0.000 1.008 100 V HN 1.232 nan 8.190 nan 0.000 0.425 101 T N 7.695 122.278 114.554 0.048 0.000 2.812 101 T HA 0.523 4.871 4.350 -0.004 0.000 0.282 101 T C -0.798 173.889 174.700 -0.022 0.000 0.990 101 T CA -0.232 61.894 62.100 0.044 0.000 0.960 101 T CB 1.252 70.230 68.868 0.183 0.000 0.948 101 T HN 0.669 nan 8.240 nan 0.000 0.438 102 L N 5.145 126.378 121.223 0.017 0.000 2.276 102 L HA 0.615 4.953 4.340 -0.004 0.000 0.286 102 L C -1.306 175.554 176.870 -0.017 0.000 1.061 102 L CA -0.257 54.550 54.840 -0.054 0.000 0.807 102 L CB 0.241 42.144 42.059 -0.261 0.000 1.177 102 L HN 0.596 nan 8.230 nan 0.000 0.429 103 L N 5.887 127.073 121.223 -0.061 0.000 2.388 103 L HA 0.453 4.791 4.340 -0.004 0.000 0.267 103 L C -0.404 176.441 176.870 -0.041 0.000 0.995 103 L CA -0.459 54.361 54.840 -0.034 0.000 0.864 103 L CB 1.418 43.438 42.059 -0.066 0.000 1.216 103 L HN 0.626 nan 8.230 nan 0.000 0.430 104 Q N 3.786 123.575 119.800 -0.018 0.000 2.286 104 Q HA 0.183 4.521 4.340 -0.004 0.000 0.257 104 Q C -1.618 174.370 176.000 -0.020 0.000 0.941 104 Q CA -1.771 54.015 55.803 -0.028 0.000 0.912 104 Q CB 1.324 30.051 28.738 -0.018 0.000 1.192 104 Q HN 0.299 nan 8.270 nan 0.000 0.410 105 P HA -0.148 nan 4.420 nan 0.000 0.223 105 P C 0.828 178.121 177.300 -0.010 0.000 1.144 105 P CA 1.181 64.267 63.100 -0.022 0.000 0.783 105 P CB 0.055 31.736 31.700 -0.032 0.000 0.771 106 T N -5.032 109.515 114.554 -0.011 0.000 3.308 106 T HA 0.088 4.436 4.350 -0.004 0.000 0.255 106 T C 0.698 175.392 174.700 -0.010 0.000 1.162 106 T CA 0.177 62.272 62.100 -0.009 0.000 1.031 106 T CB -0.712 68.152 68.868 -0.007 0.000 0.973 106 T HN -0.109 nan 8.240 nan 0.000 0.544 107 S N 2.221 117.916 115.700 -0.008 0.000 2.139 107 S HA 0.344 4.812 4.470 -0.004 0.000 0.183 107 S C -2.038 172.558 174.600 -0.006 0.000 1.473 107 S CA -0.933 57.261 58.200 -0.010 0.000 1.263 107 S CB 1.259 64.456 63.200 -0.006 0.000 1.170 107 S HN 0.205 nan 8.310 nan 0.000 0.430 108 P HA -0.073 nan 4.420 nan 0.000 0.217 108 P C 1.039 178.298 177.300 -0.068 0.000 1.148 108 P CA 0.980 64.028 63.100 -0.087 0.000 0.828 108 P CB 0.088 31.676 31.700 -0.186 0.000 0.783 109 L N -1.829 119.379 121.223 -0.024 0.000 2.552 109 L HA 0.004 4.342 4.340 -0.004 0.000 0.227 109 L C 1.489 178.451 176.870 0.154 0.000 1.146 109 L CA 0.100 54.963 54.840 0.038 0.000 0.858 109 L CB -0.386 41.691 42.059 0.031 0.000 0.969 109 L HN -0.060 nan 8.230 nan 0.000 0.451 110 R N 2.092 122.671 120.500 0.132 0.000 2.248 110 R HA 0.123 4.461 4.340 -0.004 0.000 0.337 110 R C -0.026 176.442 176.300 0.279 0.000 1.085 110 R CA 0.077 56.325 56.100 0.247 0.000 0.934 110 R CB 0.483 30.843 30.300 0.099 0.000 1.034 110 R HN 0.105 nan 8.270 nan 0.000 0.465 111 T N 0.322 115.105 114.554 0.383 0.000 2.849 111 T HA 0.304 4.652 4.350 -0.004 0.000 0.276 111 T C 1.513 176.268 174.700 0.092 0.000 0.971 111 T CA -0.188 61.985 62.100 0.121 0.000 0.949 111 T CB 1.277 70.107 68.868 -0.063 0.000 1.093 111 T HN 0.475 nan 8.240 nan 0.000 0.545 112 G N -0.266 108.561 108.800 0.045 0.000 2.408 112 G HA2 0.057 4.015 3.960 -0.004 0.000 0.217 112 G HA3 0.057 4.015 3.960 -0.004 0.000 0.217 112 G C 1.730 176.626 174.900 -0.008 0.000 1.150 112 G CA 0.706 45.831 45.100 0.041 0.000 0.776 112 G HN 1.048 nan 8.290 nan 0.000 0.542 113 A N 0.298 123.077 122.820 -0.069 0.000 1.930 113 A HA -0.040 4.278 4.320 -0.004 0.000 0.217 113 A C 2.173 179.715 177.584 -0.071 0.000 1.175 113 A CA 1.613 53.591 52.037 -0.100 0.000 0.627 113 A CB -0.640 18.269 19.000 -0.153 0.000 0.815 113 A HN 0.404 nan 8.150 nan 0.000 0.443 114 H N -0.109 118.981 119.070 0.033 0.000 2.353 114 H HA -0.047 4.507 4.556 -0.004 0.000 0.300 114 H C 2.112 177.324 175.328 -0.193 0.000 1.090 114 H CA 1.592 57.656 56.048 0.027 0.000 1.327 114 H CB -0.407 29.463 29.762 0.179 0.000 1.383 114 H HN 0.490 nan 8.280 nan 0.000 0.508 115 I N 0.601 121.213 120.570 0.069 0.000 2.226 115 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 115 I C 2.645 178.751 176.117 -0.018 0.000 1.100 115 I CA 1.169 62.499 61.300 0.051 0.000 1.374 115 I CB -0.161 37.939 38.000 0.167 0.000 1.057 115 I HN 0.144 nan 8.210 nan 0.000 0.413 116 R N 0.577 121.042 120.500 -0.059 0.000 2.081 116 R HA -0.171 4.167 4.340 -0.004 0.000 0.235 116 R C 2.185 178.437 176.300 -0.080 0.000 1.131 116 R CA 1.463 57.519 56.100 -0.074 0.000 0.960 116 R CB -0.290 29.957 30.300 -0.087 0.000 0.856 116 R HN 0.449 nan 8.270 nan 0.000 0.436 117 E N 0.458 120.554 120.200 -0.172 0.000 2.077 117 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 117 E C 2.086 178.445 176.600 -0.402 0.000 0.989 117 E CA 1.134 57.394 56.400 -0.233 0.000 0.800 117 E CB -0.118 29.467 29.700 -0.191 0.000 0.746 117 E HN 0.367 nan 8.360 nan 0.000 0.452 118 A N 0.964 123.356 122.820 -0.714 0.000 1.858 118 A HA -0.192 4.125 4.320 -0.004 0.000 0.216 118 A C 1.986 179.476 177.584 -0.156 0.000 1.190 118 A CA 1.149 52.869 52.037 -0.527 0.000 0.617 118 A CB -0.881 17.860 19.000 -0.431 0.000 0.827 118 A HN 0.258 nan 8.150 nan 0.000 0.443 119 F N 1.591 121.444 119.950 -0.162 0.000 2.161 119 F HA -0.215 4.310 4.527 -0.004 0.000 0.300 119 F C 2.851 178.646 175.800 -0.008 0.000 1.089 119 F CA 1.898 59.855 58.000 -0.070 0.000 1.282 119 F CB -0.025 38.894 39.000 -0.136 0.000 1.010 119 F HN 0.361 nan 8.300 nan 0.000 0.485 120 S N -0.254 115.539 115.700 0.156 0.000 2.500 120 S HA -0.151 4.317 4.470 -0.004 0.000 0.239 120 S C 1.704 176.351 174.600 0.078 0.000 0.989 120 S CA 1.046 59.312 58.200 0.111 0.000 0.951 120 S CB -0.801 62.427 63.200 0.047 0.000 0.759 120 S HN 0.478 nan 8.310 nan 0.000 0.523 121 L N -0.612 120.642 121.223 0.052 0.000 2.477 121 L HA 0.390 4.728 4.340 -0.004 0.000 0.220 121 L C 0.854 177.747 176.870 0.039 0.000 1.106 121 L CA -0.261 54.600 54.840 0.036 0.000 0.851 121 L CB -0.289 41.791 42.059 0.034 0.000 0.994 121 L HN 0.293 nan 8.230 nan 0.000 0.462 122 F N 2.156 122.031 119.950 -0.124 0.000 2.572 122 F HA 0.009 4.533 4.527 -0.004 0.000 0.370 122 F C 0.567 176.328 175.800 -0.066 0.000 1.103 122 F CA -0.335 57.571 58.000 -0.156 0.000 1.286 122 F CB 0.294 39.085 39.000 -0.348 0.000 1.105 122 F HN -0.108 nan 8.300 nan 0.000 0.583 123 D N 5.773 125.668 120.400 -0.841 0.000 2.427 123 D HA 0.067 4.705 4.640 -0.004 0.000 0.226 123 D C 0.818 176.609 176.300 -0.848 0.000 1.076 123 D CA -0.125 53.519 54.000 -0.594 0.000 0.849 123 D CB 0.951 41.538 40.800 -0.354 0.000 1.052 123 D HN 0.863 nan 8.370 nan 0.000 0.515 124 E N 2.877 122.798 120.200 -0.465 0.000 2.171 124 E HA -0.277 4.071 4.350 -0.004 0.000 0.197 124 E C 1.790 178.297 176.600 -0.155 0.000 0.997 124 E CA 1.720 57.997 56.400 -0.204 0.000 0.810 124 E CB 0.350 30.074 29.700 0.040 0.000 0.738 124 E HN 0.492 nan 8.360 nan 0.000 0.467 125 K N 0.452 120.760 120.400 -0.154 0.000 2.098 125 K HA 0.015 4.332 4.320 -0.004 0.000 0.203 125 K C 1.805 178.340 176.600 -0.109 0.000 1.051 125 K CA 1.156 57.387 56.287 -0.095 0.000 0.957 125 K CB -0.499 31.961 32.500 -0.067 0.000 0.738 125 K HN 0.178 nan 8.250 nan 0.000 0.447 126 I N 0.014 120.485 120.570 -0.166 0.000 2.584 126 I HA -0.047 4.120 4.170 -0.004 0.000 0.255 126 I C 0.483 176.518 176.117 -0.136 0.000 1.145 126 I CA 0.527 61.748 61.300 -0.132 0.000 1.462 126 I CB 0.080 38.003 38.000 -0.129 0.000 1.102 126 I HN 0.303 nan 8.210 nan 0.000 0.433 127 K N 0.703 120.948 120.400 -0.257 0.000 3.209 127 K HA -0.150 4.167 4.320 -0.004 0.000 0.289 127 K C 0.572 177.168 176.600 -0.006 0.000 1.191 127 K CA 0.305 56.505 56.287 -0.145 0.000 0.851 127 K CB -2.177 30.332 32.500 0.015 0.000 1.242 127 K HN 0.545 nan 8.250 nan 0.000 0.480 128 G N 0.586 109.344 108.800 -0.070 0.000 2.572 128 G HA2 0.363 4.321 3.960 -0.004 0.000 0.261 128 G HA3 0.363 4.321 3.960 -0.004 0.000 0.261 128 G C -0.010 174.969 174.900 0.133 0.000 1.197 128 G CA -0.450 44.670 45.100 0.033 0.000 0.870 128 G HN 0.107 nan 8.290 nan 0.000 0.548 129 S N -1.492 114.287 115.700 0.132 0.000 2.585 129 S HA 0.348 4.815 4.470 -0.004 0.000 0.273 129 S C -0.015 174.635 174.600 0.084 0.000 1.339 129 S CA -0.345 57.926 58.200 0.118 0.000 1.028 129 S CB 1.544 64.769 63.200 0.040 0.000 0.906 129 S HN 0.411 nan 8.310 nan 0.000 0.528 130 V N 3.110 123.048 119.914 0.041 0.000 2.407 130 V HA 0.415 4.533 4.120 -0.004 0.000 0.291 130 V C -0.675 175.358 176.094 -0.101 0.000 1.018 130 V CA -0.508 61.789 62.300 -0.004 0.000 0.842 130 V CB 1.538 33.360 31.823 -0.001 0.000 0.996 130 V HN 0.654 nan 8.190 nan 0.000 0.426 131 V N 4.364 124.204 119.914 -0.124 0.000 2.487 131 V HA 0.448 4.566 4.120 -0.004 0.000 0.298 131 V C 0.337 176.322 176.094 -0.182 0.000 1.028 131 V CA -0.643 61.492 62.300 -0.276 0.000 0.860 131 V CB 2.360 33.984 31.823 -0.332 0.000 0.991 131 V HN 0.964 nan 8.190 nan 0.000 0.427 132 S N 3.749 119.319 115.700 -0.218 0.000 2.562 132 S HA 0.800 5.267 4.470 -0.004 0.000 0.281 132 S C -0.053 174.447 174.600 -0.167 0.000 1.333 132 S CA 0.071 58.210 58.200 -0.103 0.000 1.052 132 S CB 1.439 64.613 63.200 -0.043 0.000 0.884 132 S HN 1.554 nan 8.310 nan 0.000 0.506 133 A N 0.878 123.601 122.820 -0.162 0.000 2.606 133 A HA 0.722 5.039 4.320 -0.004 0.000 0.293 133 A C -0.276 177.253 177.584 -0.092 0.000 1.082 133 A CA -0.626 51.353 52.037 -0.098 0.000 0.685 133 A CB 0.711 19.703 19.000 -0.013 0.000 1.284 133 A HN 1.798 nan 8.150 nan 0.000 0.408 134 C N -0.819 118.464 119.300 -0.028 0.000 2.719 134 C HA 0.950 5.408 4.460 -0.004 0.000 0.327 134 C C -2.700 172.371 174.990 0.136 0.000 1.238 134 C CA -2.180 56.827 59.018 -0.019 0.000 1.727 134 C CB 1.042 28.615 27.740 -0.279 0.000 2.256 134 C HN 0.632 nan 8.230 nan 0.000 0.489 138 H N 1.183 120.249 119.070 -0.008 0.000 2.517 138 H HA 0.286 4.841 4.556 -0.003 0.000 0.317 138 H C -0.419 174.900 175.328 -0.016 0.000 1.080 138 H CA -0.632 55.416 56.048 0.001 0.000 1.301 138 H CB 0.909 30.671 29.762 0.001 0.000 1.425 138 H HN 0.132 nan 8.280 nan 0.000 0.471 139 H N 5.782 124.889 119.070 0.062 0.000 2.886 139 H HA -0.022 4.532 4.556 -0.003 0.000 0.329 139 H C -1.478 173.853 175.328 0.004 0.000 1.044 139 H CA -1.817 54.228 56.048 -0.003 0.000 1.456 139 H CB 1.313 31.063 29.762 -0.021 0.000 1.464 139 H HN 0.641 nan 8.280 nan 0.000 0.573 140 P HA -0.103 nan 4.420 nan 0.000 0.223 140 P C 1.501 178.876 177.300 0.125 0.000 1.151 140 P CA 0.705 63.814 63.100 0.015 0.000 0.787 140 P CB 0.442 32.088 31.700 -0.090 0.000 0.788 141 L N -0.714 120.710 121.223 0.336 0.000 2.395 141 L HA 0.024 4.362 4.340 -0.004 0.000 0.218 141 L C 1.426 178.339 176.870 0.073 0.000 1.130 141 L CA 0.888 55.819 54.840 0.151 0.000 0.826 141 L CB -0.438 41.670 42.059 0.081 0.000 0.941 141 L HN -0.083 nan 8.230 nan 0.000 0.451 142 K N 1.161 121.624 120.400 0.105 0.000 3.001 142 K HA 0.130 4.448 4.320 -0.004 0.000 0.257 142 K C -0.070 176.548 176.600 0.029 0.000 1.290 142 K CA -0.105 56.209 56.287 0.044 0.000 1.252 142 K CB 0.050 32.578 32.500 0.047 0.000 1.656 142 K HN 0.212 nan 8.250 nan 0.000 0.351 143 T N -2.567 112.001 114.554 0.023 0.000 2.816 143 T HA 0.667 5.014 4.350 -0.004 0.000 0.299 143 T C -1.038 173.670 174.700 0.013 0.000 1.230 143 T CA -1.026 61.078 62.100 0.007 0.000 1.007 143 T CB 1.258 70.133 68.868 0.011 0.000 1.289 143 T HN -0.031 nan 8.240 nan 0.000 0.508 144 L N 0.172 121.406 121.223 0.019 0.000 2.393 144 L HA 0.685 5.023 4.340 -0.004 0.000 0.260 144 L C -0.886 176.039 176.870 0.092 0.000 1.002 144 L CA -0.829 54.045 54.840 0.056 0.000 0.818 144 L CB 2.018 44.120 42.059 0.070 0.000 1.369 144 L HN 0.658 nan 8.230 nan 0.000 0.412 145 L N 1.507 122.793 121.223 0.105 0.000 2.322 145 L HA 0.513 4.851 4.340 -0.004 0.000 0.281 145 L C -0.054 176.888 176.870 0.120 0.000 1.014 145 L CA -0.566 54.332 54.840 0.097 0.000 0.815 145 L CB 1.767 43.850 42.059 0.040 0.000 1.247 145 L HN 0.685 nan 8.230 nan 0.000 0.421 146 Q N 2.723 122.595 119.800 0.119 0.000 2.296 146 Q HA 0.120 4.457 4.340 -0.004 0.000 0.263 146 Q C 0.401 176.307 176.000 -0.156 0.000 1.026 146 Q CA -0.383 55.367 55.803 -0.088 0.000 0.912 146 Q CB 1.009 29.750 28.738 0.006 0.000 1.198 146 Q HN 0.603 nan 8.270 nan 0.000 0.407 147 I N 2.822 123.250 120.570 -0.236 0.000 2.333 147 I HA -0.063 4.104 4.170 -0.004 0.000 0.246 147 I C 0.568 176.586 176.117 -0.164 0.000 1.106 147 I CA 1.159 62.368 61.300 -0.151 0.000 1.411 147 I CB -1.240 36.681 38.000 -0.131 0.000 1.082 147 I HN 0.755 nan 8.210 nan 0.000 0.420 148 N N -0.855 117.691 118.700 -0.258 0.000 3.308 148 N HA 0.026 4.764 4.740 -0.004 0.000 0.276 148 N C 0.304 175.643 175.510 -0.284 0.000 1.533 148 N CA -0.369 52.561 53.050 -0.199 0.000 0.878 148 N CB -0.123 38.286 38.487 -0.129 0.000 1.566 148 N HN -0.121 nan 8.380 nan 0.000 0.546 149 N N -1.225 117.383 118.700 -0.154 0.000 2.247 149 N HA -0.160 4.578 4.740 -0.004 0.000 0.189 149 N C 0.918 176.365 175.510 -0.105 0.000 1.009 149 N CA 1.971 54.965 53.050 -0.093 0.000 0.872 149 N CB -0.496 37.974 38.487 -0.029 0.000 0.980 149 N HN 0.732 nan 8.380 nan 0.000 0.436 150 G N -0.725 107.985 108.800 -0.150 0.000 3.324 150 G HA2 0.102 4.060 3.960 -0.004 0.000 0.251 150 G HA3 0.102 4.060 3.960 -0.004 0.000 0.251 150 G C -0.168 174.648 174.900 -0.140 0.000 1.072 150 G CA -0.334 44.716 45.100 -0.083 0.000 0.787 150 G HN 0.351 nan 8.290 nan 0.000 0.537 151 E N -0.019 119.952 120.200 -0.382 0.000 2.290 151 E HA 0.537 4.885 4.350 -0.004 0.000 0.274 151 E C -1.798 174.473 176.600 -0.547 0.000 0.889 151 E CA -0.789 55.441 56.400 -0.284 0.000 0.760 151 E CB 1.915 31.527 29.700 -0.145 0.000 1.206 151 E HN 0.106 nan 8.360 nan 0.000 0.419 152 Y N 0.676 120.974 120.300 -0.004 0.000 2.346 152 Y HA 0.567 5.116 4.550 -0.003 0.000 0.332 152 Y C -0.066 175.833 175.900 -0.003 0.000 0.985 152 Y CA -0.832 57.265 58.100 -0.005 0.000 1.112 152 Y CB 2.171 40.627 38.460 -0.007 0.000 1.170 152 Y HN 0.524 nan 8.280 nan 0.000 0.447 153 A N 5.202 128.090 122.820 0.113 0.000 2.305 153 A HA 0.793 5.110 4.320 -0.004 0.000 0.322 153 A C -2.622 175.000 177.584 0.063 0.000 1.187 153 A CA -1.954 50.124 52.037 0.069 0.000 0.825 153 A CB 0.562 19.581 19.000 0.032 0.000 1.164 153 A HN 0.465 nan 8.150 nan 0.000 0.498 157 H N 1.996 121.070 119.070 0.006 0.000 2.457 157 H HA 0.235 4.788 4.556 -0.005 0.000 0.335 157 H C 0.641 175.969 175.328 -0.000 0.000 1.115 157 H CA -0.324 55.725 56.048 0.002 0.000 1.219 157 H CB 2.130 31.890 29.762 -0.004 0.000 1.471 157 H HN 0.274 nan 8.280 nan 0.000 0.491 158 L N 2.893 124.192 121.223 0.126 0.000 2.129 158 L HA -0.228 4.110 4.340 -0.004 0.000 0.212 158 L C 2.097 178.999 176.870 0.053 0.000 1.087 158 L CA 1.913 56.793 54.840 0.066 0.000 0.757 158 L CB -0.634 41.455 42.059 0.049 0.000 0.896 158 L HN 0.692 nan 8.230 nan 0.000 0.434 159 S N -2.002 113.739 115.700 0.067 0.000 2.447 159 S HA -0.161 4.306 4.470 -0.004 0.000 0.233 159 S C 1.643 176.263 174.600 0.033 0.000 1.006 159 S CA 0.971 59.194 58.200 0.039 0.000 0.957 159 S CB -0.696 62.518 63.200 0.024 0.000 0.773 159 S HN 0.512 nan 8.310 nan 0.000 0.507 160 D N 1.958 122.390 120.400 0.053 0.000 2.178 160 D HA -0.021 4.617 4.640 -0.004 0.000 0.201 160 D C 1.810 178.099 176.300 -0.017 0.000 0.980 160 D CA 0.644 54.648 54.000 0.008 0.000 0.842 160 D CB -0.224 40.574 40.800 -0.003 0.000 0.948 160 D HN 0.309 nan 8.370 nan 0.000 0.472 161 L N 0.726 121.948 121.223 -0.002 0.000 2.349 161 L HA -0.108 4.229 4.340 -0.004 0.000 0.220 161 L C 1.513 178.376 176.870 -0.012 0.000 1.130 161 L CA 1.440 56.275 54.840 -0.007 0.000 0.791 161 L CB -0.622 41.435 42.059 -0.003 0.000 0.918 161 L HN 0.115 nan 8.230 nan 0.000 0.444 162 E N -1.620 118.573 120.200 -0.012 0.000 2.562 162 E HA 0.058 4.406 4.350 -0.004 0.000 0.214 162 E C 0.285 176.874 176.600 -0.020 0.000 0.979 162 E CA -0.279 56.113 56.400 -0.013 0.000 1.002 162 E CB 0.718 30.412 29.700 -0.009 0.000 1.048 162 E HN 0.322 nan 8.360 nan 0.000 0.488 163 Q N 1.286 121.068 119.800 -0.030 0.000 2.293 163 Q HA 0.245 4.583 4.340 -0.004 0.000 0.251 163 Q C -2.403 173.564 176.000 -0.054 0.000 0.930 163 Q CA -2.125 53.653 55.803 -0.042 0.000 0.893 163 Q CB 0.669 29.373 28.738 -0.056 0.000 1.215 163 Q HN -0.009 nan 8.270 nan 0.000 0.425 164 P HA 0.059 nan 4.420 nan 0.000 0.271 164 P C 0.433 177.693 177.300 -0.068 0.000 1.216 164 P CA -0.061 63.015 63.100 -0.040 0.000 0.771 164 P CB 0.511 32.195 31.700 -0.026 0.000 0.864 165 R N 4.245 124.711 120.500 -0.057 0.000 2.127 165 R HA -0.241 4.097 4.340 -0.004 0.000 0.238 165 R C 1.363 177.639 176.300 -0.040 0.000 1.134 165 R CA 1.768 57.823 56.100 -0.075 0.000 0.975 165 R CB -0.865 29.455 30.300 0.035 0.000 0.865 165 R HN 0.482 nan 8.270 nan 0.000 0.447 166 Q N 0.846 120.635 119.800 -0.019 0.000 2.234 166 Q HA -0.178 4.160 4.340 -0.004 0.000 0.206 166 Q C 1.394 177.386 176.000 -0.013 0.000 0.980 166 Q CA 1.584 57.383 55.803 -0.007 0.000 0.869 166 Q CB -0.187 28.548 28.738 -0.005 0.000 0.912 166 Q HN 0.519 nan 8.270 nan 0.000 0.436 167 Q N 0.052 119.832 119.800 -0.033 0.000 2.280 167 Q HA 0.291 4.628 4.340 -0.004 0.000 0.201 167 Q C -0.415 175.553 176.000 -0.053 0.000 0.890 167 Q CA -0.162 55.622 55.803 -0.032 0.000 0.947 167 Q CB 0.484 29.204 28.738 -0.030 0.000 1.081 167 Q HN 0.347 nan 8.270 nan 0.000 0.502 168 L N 0.387 121.554 121.223 -0.093 0.000 2.313 168 L HA 0.508 4.846 4.340 -0.004 0.000 0.268 168 L C -2.202 174.662 176.870 -0.011 0.000 1.010 168 L CA -2.575 52.175 54.840 -0.150 0.000 0.814 168 L CB 0.830 42.584 42.059 -0.509 0.000 1.304 168 L HN -0.142 nan 8.230 nan 0.000 0.441 169 P HA -0.000 nan 4.420 nan 0.000 0.266 169 P C -1.030 176.394 177.300 0.206 0.000 1.195 169 P CA -0.226 62.951 63.100 0.128 0.000 0.768 169 P CB 0.281 32.054 31.700 0.121 0.000 0.838 170 Q N 1.295 121.159 119.800 0.107 0.000 2.300 170 Q HA 0.349 4.686 4.340 -0.004 0.000 0.280 170 Q C -0.044 175.815 176.000 -0.234 0.000 1.033 170 Q CA 0.465 56.241 55.803 -0.045 0.000 0.903 170 Q CB 0.629 29.440 28.738 0.122 0.000 1.195 170 Q HN 0.476 nan 8.270 nan 0.000 0.386 171 A N 3.253 125.687 122.820 -0.643 0.000 2.350 171 A HA 0.841 5.159 4.320 -0.004 0.000 0.324 171 A C -1.133 175.842 177.584 -1.016 0.000 1.118 171 A CA -0.517 51.134 52.037 -0.642 0.000 0.783 171 A CB 0.902 19.457 19.000 -0.741 0.000 1.236 171 A HN 0.559 nan 8.150 nan 0.000 0.457 172 F N 0.056 119.948 119.950 -0.096 0.000 2.626 172 F HA 0.699 5.225 4.527 -0.002 0.000 0.311 172 F C 0.333 176.090 175.800 -0.071 0.000 1.088 172 F CA -0.585 57.368 58.000 -0.079 0.000 0.949 172 F CB 2.298 41.264 39.000 -0.057 0.000 1.322 172 F HN 0.740 nan 8.300 nan 0.000 0.461 173 R N 0.822 121.380 120.500 0.097 0.000 2.621 173 R HA 0.709 5.047 4.340 -0.004 0.000 0.292 173 R C -3.328 173.003 176.300 0.051 0.000 0.969 173 R CA -2.076 54.051 56.100 0.044 0.000 0.887 173 R CB 1.711 32.001 30.300 -0.017 0.000 1.180 173 R HN 0.180 nan 8.270 nan 0.000 0.450 174 P HA -0.013 nan 4.420 nan 0.000 0.265 174 P C -0.545 176.758 177.300 0.006 0.000 1.193 174 P CA -0.073 63.069 63.100 0.071 0.000 0.765 174 P CB 0.548 32.415 31.700 0.278 0.000 0.823 175 N N 2.005 120.661 118.700 -0.073 0.000 2.280 175 N HA 0.092 4.829 4.740 -0.004 0.000 0.192 175 N C 1.231 176.716 175.510 -0.042 0.000 1.109 175 N CA 0.437 53.445 53.050 -0.069 0.000 0.855 175 N CB -0.442 37.980 38.487 -0.109 0.000 0.974 175 N HN 0.558 nan 8.380 nan 0.000 0.482 176 G N -0.701 108.068 108.800 -0.051 0.000 2.184 176 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.264 176 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.264 176 G C 1.099 176.026 174.900 0.046 0.000 0.975 176 G CA 0.564 45.718 45.100 0.091 0.000 0.642 176 G HN 0.785 nan 8.290 nan 0.000 0.536 177 A N -0.677 122.095 122.820 -0.080 0.000 1.968 177 A HA 0.615 4.933 4.320 -0.004 0.000 0.217 177 A C 1.038 178.598 177.584 -0.040 0.000 1.169 177 A CA 1.511 53.524 52.037 -0.040 0.000 0.638 177 A CB 0.070 19.044 19.000 -0.044 0.000 0.812 177 A HN 0.969 nan 8.150 nan 0.000 0.446 178 I N -2.052 118.409 120.570 -0.182 0.000 2.692 178 I HA 0.385 4.553 4.170 -0.004 0.000 0.293 178 I C -1.931 173.946 176.117 -0.400 0.000 1.200 178 I CA -0.631 60.586 61.300 -0.140 0.000 1.036 178 I CB 2.250 40.213 38.000 -0.061 0.000 1.258 178 I HN 0.091 nan 8.210 nan 0.000 0.421 179 Y N 5.883 126.087 120.300 -0.160 0.000 2.317 179 Y HA 0.548 5.096 4.550 -0.004 0.000 0.325 179 Y C -0.460 175.358 175.900 -0.137 0.000 1.066 179 Y CA -0.509 57.467 58.100 -0.206 0.000 1.203 179 Y CB 1.568 39.829 38.460 -0.330 0.000 1.127 179 Y HN 0.306 nan 8.280 nan 0.000 0.451 180 I N 4.415 124.947 120.570 -0.062 0.000 2.354 180 I HA 0.413 4.581 4.170 -0.004 0.000 0.292 180 I C -0.483 175.523 176.117 -0.185 0.000 0.989 180 I CA -0.395 60.781 61.300 -0.206 0.000 1.188 180 I CB 1.090 38.812 38.000 -0.464 0.000 1.342 180 I HN 0.607 nan 8.210 nan 0.000 0.457 181 N N 3.566 122.138 118.700 -0.212 0.000 2.416 181 N HA 0.195 4.933 4.740 -0.004 0.000 0.276 181 N C -1.506 173.925 175.510 -0.132 0.000 1.261 181 N CA -0.719 52.284 53.050 -0.077 0.000 0.790 181 N CB 2.384 40.895 38.487 0.039 0.000 1.554 181 N HN 0.573 nan 8.380 nan 0.000 0.481 182 D N -0.501 119.966 120.400 0.111 0.000 2.390 182 D HA 0.144 4.782 4.640 -0.004 0.000 0.249 182 D C 0.869 177.207 176.300 0.064 0.000 1.144 182 D CA 0.304 54.406 54.000 0.169 0.000 0.880 182 D CB 0.936 41.895 40.800 0.266 0.000 1.182 182 D HN 0.307 nan 8.370 nan 0.000 0.451 183 T N 2.992 117.572 114.554 0.043 0.000 2.708 183 T HA -0.146 4.202 4.350 -0.004 0.000 0.266 183 T C 1.878 176.590 174.700 0.020 0.000 1.037 183 T CA 1.427 63.541 62.100 0.023 0.000 1.146 183 T CB -0.396 68.487 68.868 0.025 0.000 0.865 183 T HN 0.593 nan 8.240 nan 0.000 0.435 184 A N 1.452 124.292 122.820 0.034 0.000 1.908 184 A HA -0.112 4.205 4.320 -0.004 0.000 0.218 184 A C 2.586 180.181 177.584 0.019 0.000 1.181 184 A CA 2.019 54.071 52.037 0.024 0.000 0.627 184 A CB -0.817 18.202 19.000 0.033 0.000 0.818 184 A HN 0.461 nan 8.150 nan 0.000 0.445 185 S N -0.324 115.396 115.700 0.034 0.000 2.406 185 S HA -0.060 4.408 4.470 -0.004 0.000 0.228 185 S C 1.835 176.438 174.600 0.006 0.000 1.020 185 S CA 1.002 59.220 58.200 0.030 0.000 0.965 185 S CB -0.287 62.948 63.200 0.058 0.000 0.798 185 S HN 0.518 nan 8.310 nan 0.000 0.488 186 L N 2.317 123.536 121.223 -0.008 0.000 2.005 186 L HA 0.034 4.371 4.340 -0.004 0.000 0.207 186 L C 1.921 178.740 176.870 -0.085 0.000 1.072 186 L CA 1.772 56.574 54.840 -0.064 0.000 0.744 186 L CB -1.201 40.816 42.059 -0.070 0.000 0.895 186 L HN 0.285 nan 8.230 nan 0.000 0.433 187 I N 0.582 121.119 120.570 -0.055 0.000 2.208 187 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 187 I C 2.772 178.864 176.117 -0.041 0.000 1.097 187 I CA 1.283 62.553 61.300 -0.050 0.000 1.363 187 I CB -0.537 37.447 38.000 -0.027 0.000 1.051 187 I HN 0.342 nan 8.210 nan 0.000 0.413 188 A N 0.908 123.712 122.820 -0.026 0.000 1.854 188 A HA -0.171 4.147 4.320 -0.004 0.000 0.214 188 A C 2.005 179.576 177.584 -0.021 0.000 1.192 188 A CA 1.755 53.782 52.037 -0.017 0.000 0.611 188 A CB -0.810 18.188 19.000 -0.003 0.000 0.832 188 A HN 0.496 nan 8.150 nan 0.000 0.442 189 N N -0.518 118.167 118.700 -0.024 0.000 2.446 189 N HA -0.066 4.672 4.740 -0.004 0.000 0.179 189 N C 0.013 175.495 175.510 -0.046 0.000 1.054 189 N CA 0.487 53.525 53.050 -0.020 0.000 0.905 189 N CB -0.116 38.370 38.487 -0.002 0.000 0.973 189 N HN 0.611 nan 8.380 nan 0.000 0.448 190 N N 0.621 119.272 118.700 -0.081 0.000 2.735 190 N HA -0.185 4.553 4.740 -0.004 0.000 0.248 190 N C -1.110 174.297 175.510 -0.171 0.000 1.083 190 N CA 0.525 53.502 53.050 -0.121 0.000 0.703 190 N CB -1.240 37.202 38.487 -0.075 0.000 1.005 190 N HN 0.462 nan 8.380 nan 0.000 0.550 191 C N -3.294 115.879 119.300 -0.212 0.000 3.285 191 C HA 0.534 4.992 4.460 -0.004 0.000 0.325 191 C C 1.062 175.898 174.990 -0.257 0.000 1.304 191 C CA -0.990 57.895 59.018 -0.223 0.000 1.319 191 C CB 0.298 28.037 27.740 -0.002 0.000 1.640 191 C HN 0.081 nan 8.230 nan 0.000 0.477 192 F N -0.006 119.978 119.950 0.057 0.000 2.615 192 F HA 0.331 4.855 4.527 -0.004 0.000 0.297 192 F C 0.720 176.474 175.800 -0.076 0.000 1.124 192 F CA 0.336 58.309 58.000 -0.046 0.000 1.451 192 F CB 0.043 38.908 39.000 -0.224 0.000 1.103 192 F HN 0.378 nan 8.300 nan 0.000 0.569 193 F N 1.271 121.359 119.950 0.231 0.000 2.388 193 F HA 0.468 4.993 4.527 -0.003 0.000 0.358 193 F C -0.147 175.718 175.800 0.108 0.000 1.122 193 F CA -0.952 57.156 58.000 0.180 0.000 1.056 193 F CB 0.721 39.816 39.000 0.159 0.000 1.155 193 F HN -0.307 nan 8.300 nan 0.000 0.461 194 I N 3.311 124.015 120.570 0.224 0.000 2.447 194 I HA 0.480 4.648 4.170 -0.004 0.000 0.287 194 I C -0.114 176.082 176.117 0.130 0.000 1.023 194 I CA -1.031 60.359 61.300 0.149 0.000 1.083 194 I CB 1.713 39.778 38.000 0.109 0.000 1.245 194 I HN 0.630 nan 8.210 nan 0.000 0.434 195 A N 8.368 131.253 122.820 0.107 0.000 2.462 195 A HA 0.481 4.799 4.320 -0.004 0.000 0.243 195 A C -2.280 175.336 177.584 0.053 0.000 1.076 195 A CA -0.787 51.298 52.037 0.081 0.000 0.773 195 A CB -0.389 18.649 19.000 0.064 0.000 1.010 195 A HN 0.475 nan 8.150 nan 0.000 0.493 196 P HA 0.246 nan 4.420 nan 0.000 0.293 196 P C -0.589 176.743 177.300 0.054 0.000 1.313 196 P CA -0.095 63.029 63.100 0.041 0.000 0.787 196 P CB 0.950 32.659 31.700 0.016 0.000 0.910 197 T N 4.213 118.820 114.554 0.089 0.000 2.794 197 T HA 0.208 4.556 4.350 -0.004 0.000 0.296 197 T C 0.336 175.079 174.700 0.072 0.000 0.949 197 T CA -0.093 62.072 62.100 0.107 0.000 1.101 197 T CB 0.500 69.490 68.868 0.203 0.000 0.905 197 T HN 0.266 nan 8.240 nan 0.000 0.516 198 K N 2.637 123.065 120.400 0.047 0.000 2.156 198 K HA 0.661 4.979 4.320 -0.004 0.000 0.250 198 K C -0.700 175.906 176.600 0.010 0.000 0.955 198 K CA -0.778 55.521 56.287 0.020 0.000 0.855 198 K CB 1.581 34.086 32.500 0.009 0.000 1.101 198 K HN 0.396 nan 8.250 nan 0.000 0.434 199 L N 2.112 123.317 121.223 -0.029 0.000 2.346 199 L HA 0.397 4.735 4.340 -0.004 0.000 0.274 199 L C -1.053 175.783 176.870 -0.056 0.000 1.007 199 L CA -1.164 53.636 54.840 -0.066 0.000 0.818 199 L CB 1.021 42.991 42.059 -0.148 0.000 1.284 199 L HN 0.558 nan 8.230 nan 0.000 0.424 200 Y N 4.412 124.620 120.300 -0.154 0.000 2.385 200 Y HA 0.446 4.994 4.550 -0.003 0.000 0.341 200 Y C -0.097 175.702 175.900 -0.168 0.000 0.965 200 Y CA -0.868 57.151 58.100 -0.134 0.000 1.180 200 Y CB 0.412 38.816 38.460 -0.093 0.000 1.139 200 Y HN 0.272 nan 8.280 nan 0.000 0.502 204 H N 0.322 119.367 119.070 -0.042 0.000 2.457 204 H HA -0.053 4.500 4.556 -0.004 0.000 0.294 204 H C 2.062 177.369 175.328 -0.035 0.000 1.064 204 H CA 1.579 57.604 56.048 -0.039 0.000 1.330 204 H CB 0.154 29.896 29.762 -0.034 0.000 1.395 204 H HN 0.717 nan 8.280 nan 0.000 0.541 205 Q N 0.884 120.746 119.800 0.103 0.000 2.050 205 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 205 Q C 1.271 177.288 176.000 0.028 0.000 0.980 205 Q CA 1.613 57.447 55.803 0.051 0.000 0.840 205 Q CB 0.200 28.961 28.738 0.038 0.000 0.898 205 Q HN 0.387 nan 8.270 nan 0.000 0.424 206 D N -0.402 120.008 120.400 0.016 0.000 2.348 206 D HA -0.021 4.617 4.640 -0.004 0.000 0.216 206 D C 0.974 177.238 176.300 -0.059 0.000 0.970 206 D CA 0.545 54.540 54.000 -0.009 0.000 0.889 206 D CB 0.188 40.962 40.800 -0.043 0.000 0.912 206 D HN 0.104 nan 8.370 nan 0.000 0.524 207 S N 0.338 116.003 115.700 -0.059 0.000 2.605 207 S HA 0.080 4.547 4.470 -0.004 0.000 0.217 207 S C 0.889 175.459 174.600 -0.051 0.000 0.958 207 S CA -0.516 57.636 58.200 -0.079 0.000 0.919 207 S CB 0.558 63.689 63.200 -0.115 0.000 0.780 207 S HN 0.202 nan 8.310 nan 0.000 0.507 208 I N 3.701 124.255 120.570 -0.027 0.000 2.821 208 I HA -0.049 4.119 4.170 -0.004 0.000 0.294 208 I C -0.127 175.976 176.117 -0.022 0.000 1.210 208 I CA 0.744 62.033 61.300 -0.018 0.000 1.430 208 I CB -0.016 37.978 38.000 -0.011 0.000 1.356 208 I HN 0.115 nan 8.210 nan 0.000 0.563 209 D N 8.624 129.013 120.400 -0.018 0.000 2.373 209 D HA 0.171 4.809 4.640 -0.004 0.000 0.227 209 D C -0.086 176.208 176.300 -0.010 0.000 1.091 209 D CA -0.626 53.366 54.000 -0.014 0.000 0.840 209 D CB 1.079 41.873 40.800 -0.010 0.000 1.060 209 D HN 0.263 nan 8.370 nan 0.000 0.502 210 I N 3.874 124.438 120.570 -0.011 0.000 2.505 210 I HA 0.021 4.188 4.170 -0.004 0.000 0.287 210 I C 1.057 177.171 176.117 -0.004 0.000 1.104 210 I CA 0.511 61.806 61.300 -0.008 0.000 1.387 210 I CB 0.616 38.609 38.000 -0.010 0.000 1.404 210 I HN 0.455 nan 8.210 nan 0.000 0.528 211 D N 2.796 123.195 120.400 -0.001 0.000 2.409 211 D HA 0.030 4.667 4.640 -0.004 0.000 0.301 211 D C 0.882 177.183 176.300 0.002 0.000 1.095 211 D CA 0.735 54.735 54.000 0.001 0.000 0.929 211 D CB 1.315 42.116 40.800 0.002 0.000 1.623 211 D HN 0.603 nan 8.370 nan 0.000 0.506 212 T N -2.439 112.116 114.554 0.003 0.000 2.807 212 T HA 0.568 4.916 4.350 -0.004 0.000 0.277 212 T C 1.229 175.932 174.700 0.004 0.000 1.006 212 T CA 0.190 62.292 62.100 0.004 0.000 1.006 212 T CB 1.414 70.284 68.868 0.004 0.000 1.274 212 T HN -0.074 nan 8.240 nan 0.000 0.569 213 E N -0.171 120.032 120.200 0.005 0.000 2.072 213 E HA 0.037 4.385 4.350 -0.004 0.000 0.191 213 E C 2.075 178.679 176.600 0.005 0.000 0.985 213 E CA 1.313 57.717 56.400 0.006 0.000 0.801 213 E CB -0.966 28.738 29.700 0.007 0.000 0.750 213 E HN 0.700 nan 8.360 nan 0.000 0.452 214 L N 0.355 121.581 121.223 0.005 0.000 2.013 214 L HA -0.260 4.078 4.340 -0.004 0.000 0.212 214 L C 2.037 178.909 176.870 0.003 0.000 1.073 214 L CA 2.392 57.235 54.840 0.005 0.000 0.753 214 L CB -0.298 41.765 42.059 0.006 0.000 0.890 214 L HN 0.297 nan 8.230 nan 0.000 0.432 215 D N 0.080 120.482 120.400 0.002 0.000 2.106 215 D HA -0.255 4.383 4.640 -0.004 0.000 0.191 215 D C 2.268 178.565 176.300 -0.005 0.000 0.997 215 D CA 1.699 55.698 54.000 -0.001 0.000 0.834 215 D CB -0.489 40.310 40.800 -0.002 0.000 0.956 215 D HN 0.365 nan 8.370 nan 0.000 0.448 216 L N 0.285 121.506 121.223 -0.003 0.000 2.187 216 L HA -0.263 4.075 4.340 -0.004 0.000 0.213 216 L C 2.973 179.842 176.870 -0.001 0.000 1.100 216 L CA 1.784 56.622 54.840 -0.003 0.000 0.765 216 L CB -0.716 41.346 42.059 0.005 0.000 0.904 216 L HN 0.131 nan 8.230 nan 0.000 0.437 217 Q N -0.429 119.373 119.800 0.002 0.000 2.062 217 Q HA -0.156 4.182 4.340 -0.004 0.000 0.196 217 Q C 2.308 178.309 176.000 0.002 0.000 0.967 217 Q CA 1.756 57.562 55.803 0.004 0.000 0.832 217 Q CB -1.153 27.589 28.738 0.006 0.000 0.899 217 Q HN 0.602 nan 8.270 nan 0.000 0.442 218 Q N 0.212 120.013 119.800 0.000 0.000 2.030 218 Q HA 0.121 4.459 4.340 -0.004 0.000 0.204 218 Q C 2.657 178.655 176.000 -0.004 0.000 0.986 218 Q CA 3.076 58.880 55.803 0.001 0.000 0.843 218 Q CB -1.256 27.483 28.738 0.002 0.000 0.904 218 Q HN 1.212 nan 8.270 nan 0.000 0.420 219 A N 0.623 123.435 122.820 -0.012 0.000 1.883 219 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 219 A C 2.129 179.696 177.584 -0.028 0.000 1.186 219 A CA 1.998 54.020 52.037 -0.025 0.000 0.624 219 A CB -0.603 18.370 19.000 -0.045 0.000 0.822 219 A HN 0.773 nan 8.150 nan 0.000 0.444 220 E N -0.415 119.771 120.200 -0.024 0.000 2.038 220 E HA -0.263 4.085 4.350 -0.004 0.000 0.195 220 E C 2.242 178.842 176.600 0.000 0.000 1.000 220 E CA 1.771 58.164 56.400 -0.012 0.000 0.803 220 E CB -0.489 29.213 29.700 0.004 0.000 0.750 220 E HN 0.707 nan 8.360 nan 0.000 0.448 221 N N 1.127 119.828 118.700 0.003 0.000 2.091 221 N HA -0.147 4.590 4.740 -0.004 0.000 0.193 221 N C 1.342 176.857 175.510 0.008 0.000 1.021 221 N CA 1.744 54.798 53.050 0.007 0.000 0.862 221 N CB -0.844 37.647 38.487 0.006 0.000 1.018 221 N HN 0.137 nan 8.380 nan 0.000 0.429 222 I N 0.000 120.573 120.570 0.005 0.000 2.984 222 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 222 I CA 0.000 61.306 61.300 0.010 0.000 1.566 222 I CB 0.000 38.006 38.000 0.010 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494