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 1pxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 E N -0.365 119.789 120.200 -0.077 0.000 2.451 2 E HA 0.279 4.618 4.350 -0.019 0.000 0.194 2 E C -0.419 176.089 176.600 -0.154 0.000 1.027 2 E CA 0.209 56.554 56.400 -0.091 0.000 0.914 2 E CB -0.556 29.101 29.700 -0.071 0.000 1.054 2 E HN 0.678 nan 8.360 nan 0.000 0.461 3 N N 0.338 118.871 118.700 -0.279 0.000 2.214 3 N HA 0.183 4.911 4.740 -0.019 0.000 0.214 3 N C -1.169 173.882 175.510 -0.764 0.000 1.132 3 N CA -0.105 52.646 53.050 -0.498 0.000 0.856 3 N CB 0.157 38.269 38.487 -0.625 0.000 1.020 3 N HN -0.018 nan 8.380 nan 0.000 0.509 4 F N 0.416 120.298 119.950 -0.113 0.000 2.518 4 F HA 0.415 4.931 4.527 -0.018 0.000 0.323 4 F C -0.086 175.644 175.800 -0.115 0.000 1.129 4 F CA -1.068 56.863 58.000 -0.114 0.000 0.920 4 F CB 1.971 40.883 39.000 -0.147 0.000 1.160 4 F HN -0.241 nan 8.300 nan 0.000 0.440 5 Q N 3.791 123.641 119.800 0.082 0.000 2.400 5 Q HA 0.312 4.641 4.340 -0.019 0.000 0.255 5 Q C -0.736 175.275 176.000 0.018 0.000 1.008 5 Q CA -0.479 55.334 55.803 0.016 0.000 0.841 5 Q CB 0.824 29.558 28.738 -0.006 0.000 1.220 5 Q HN 0.428 nan 8.270 nan 0.000 0.474 6 K N 2.355 122.740 120.400 -0.025 0.000 2.451 6 K HA 0.062 4.370 4.320 -0.019 0.000 0.280 6 K C 0.134 176.754 176.600 0.035 0.000 1.020 6 K CA -0.041 56.230 56.287 -0.025 0.000 1.008 6 K CB 0.940 33.332 32.500 -0.180 0.000 0.917 6 K HN 0.441 nan 8.250 nan 0.000 0.478 7 V N 2.101 122.057 119.914 0.070 0.000 3.048 7 V HA 0.059 4.167 4.120 -0.019 0.000 0.241 7 V C 0.336 176.484 176.094 0.089 0.000 1.129 7 V CA 0.853 63.182 62.300 0.048 0.000 1.128 7 V CB 0.117 31.933 31.823 -0.011 0.000 0.849 7 V HN 0.769 nan 8.190 nan 0.000 0.475 8 E N -0.796 119.491 120.200 0.145 0.000 2.437 8 E HA 0.385 4.724 4.350 -0.019 0.000 0.280 8 E C -1.273 175.393 176.600 0.110 0.000 1.044 8 E CA -0.820 55.655 56.400 0.125 0.000 0.826 8 E CB 2.560 32.294 29.700 0.055 0.000 1.358 8 E HN 0.077 nan 8.360 nan 0.000 0.459 9 K N 1.907 122.254 120.400 -0.088 0.000 2.292 9 K HA 0.343 4.652 4.320 -0.019 0.000 0.270 9 K C 0.405 176.885 176.600 -0.199 0.000 1.062 9 K CA -0.092 55.937 56.287 -0.429 0.000 0.916 9 K CB 0.393 32.630 32.500 -0.438 0.000 1.166 9 K HN 0.497 nan 8.250 nan 0.000 0.458 10 I N 2.138 122.619 120.570 -0.149 0.000 2.163 10 I HA -0.037 4.121 4.170 -0.019 0.000 0.240 10 I C 1.234 177.316 176.117 -0.058 0.000 1.081 10 I CA 1.290 62.568 61.300 -0.036 0.000 1.353 10 I CB 0.100 38.122 38.000 0.037 0.000 1.054 10 I HN 0.824 nan 8.210 nan 0.000 0.407 11 G N -0.333 108.419 108.800 -0.081 0.000 2.554 11 G HA2 0.347 4.295 3.960 -0.019 0.000 0.306 11 G HA3 0.347 4.295 3.960 -0.019 0.000 0.306 11 G C -1.445 173.446 174.900 -0.015 0.000 1.320 11 G CA -0.545 44.523 45.100 -0.053 0.000 0.800 11 G HN 0.106 nan 8.290 nan 0.000 0.481 12 E N 0.409 120.612 120.200 0.004 0.000 2.489 12 E HA 0.444 4.783 4.350 -0.019 0.000 0.232 12 E C 0.627 177.259 176.600 0.053 0.000 0.990 12 E CA -0.631 55.821 56.400 0.087 0.000 0.768 12 E CB 1.428 31.087 29.700 -0.069 0.000 1.270 12 E HN 0.711 nan 8.360 nan 0.000 0.423 13 G N 0.952 109.812 108.800 0.100 0.000 2.750 13 G HA2 -0.076 3.873 3.960 -0.019 0.000 0.250 13 G HA3 -0.076 3.873 3.960 -0.019 0.000 0.250 13 G C 0.854 175.765 174.900 0.018 0.000 1.230 13 G CA -0.143 44.984 45.100 0.046 0.000 0.883 13 G HN 0.315 nan 8.290 nan 0.000 0.573 14 T N -0.469 114.021 114.554 -0.106 0.000 3.014 14 T HA -0.021 4.318 4.350 -0.019 0.000 0.263 14 T C 1.774 176.350 174.700 -0.207 0.000 1.078 14 T CA 1.288 63.252 62.100 -0.225 0.000 1.135 14 T CB -0.166 68.453 68.868 -0.415 0.000 0.895 14 T HN 0.454 nan 8.240 nan 0.000 0.480 15 Y N 1.087 121.378 120.300 -0.016 0.000 2.343 15 Y HA 0.482 5.021 4.550 -0.019 0.000 0.294 15 Y C 1.690 177.545 175.900 -0.076 0.000 1.122 15 Y CA -0.301 57.743 58.100 -0.093 0.000 1.173 15 Y CB -0.128 38.250 38.460 -0.136 0.000 1.077 15 Y HN 0.260 nan 8.280 nan 0.000 0.542 16 G N -1.148 107.741 108.800 0.148 0.000 2.749 16 G HA2 0.464 4.413 3.960 -0.019 0.000 0.300 16 G HA3 0.464 4.413 3.960 -0.019 0.000 0.300 16 G C -1.840 173.120 174.900 0.100 0.000 1.352 16 G CA -0.515 44.614 45.100 0.047 0.000 0.789 16 G HN -0.124 nan 8.290 nan 0.000 0.509 17 V N -0.208 119.705 119.914 -0.003 0.000 2.532 17 V HA 0.712 4.820 4.120 -0.019 0.000 0.295 17 V C -0.417 175.763 176.094 0.143 0.000 1.041 17 V CA -0.517 61.833 62.300 0.082 0.000 0.926 17 V CB 1.508 33.326 31.823 -0.009 0.000 0.992 17 V HN 0.603 nan 8.190 nan 0.000 0.457 18 V N 6.944 126.901 119.914 0.071 0.000 2.547 18 V HA 0.578 4.687 4.120 -0.019 0.000 0.299 18 V C -0.980 175.109 176.094 -0.008 0.000 1.040 18 V CA -0.584 61.781 62.300 0.108 0.000 0.913 18 V CB 1.424 33.295 31.823 0.080 0.000 0.992 18 V HN 0.861 nan 8.190 nan 0.000 0.449 19 Y N 1.561 121.913 120.300 0.086 0.000 2.524 19 Y HA 0.465 5.004 4.550 -0.019 0.000 0.347 19 Y C 0.108 176.044 175.900 0.061 0.000 1.005 19 Y CA -0.872 57.267 58.100 0.064 0.000 1.025 19 Y CB 2.132 40.615 38.460 0.038 0.000 1.275 19 Y HN 0.512 nan 8.280 nan 0.000 0.460 20 K N 2.163 122.681 120.400 0.197 0.000 2.276 20 K HA 0.808 5.117 4.320 -0.019 0.000 0.283 20 K C -1.130 175.474 176.600 0.007 0.000 1.044 20 K CA -0.134 56.168 56.287 0.026 0.000 0.944 20 K CB 0.565 32.993 32.500 -0.119 0.000 1.012 20 K HN 0.789 nan 8.250 nan 0.000 0.472 21 A N 3.849 126.639 122.820 -0.049 0.000 2.587 21 A HA 0.518 4.827 4.320 -0.019 0.000 0.293 21 A C -1.498 176.106 177.584 0.034 0.000 1.087 21 A CA -0.929 51.114 52.037 0.010 0.000 0.692 21 A CB 1.458 20.478 19.000 0.034 0.000 1.291 21 A HN 0.849 nan 8.150 nan 0.000 0.407 22 R N 1.445 121.998 120.500 0.088 0.000 2.387 22 R HA 0.332 4.661 4.340 -0.019 0.000 0.314 22 R C -0.831 175.550 176.300 0.134 0.000 0.958 22 R CA -0.580 55.568 56.100 0.080 0.000 0.846 22 R CB 0.927 31.233 30.300 0.009 0.000 1.147 22 R HN 0.752 nan 8.270 nan 0.000 0.447 23 N N 4.058 122.826 118.700 0.112 0.000 2.400 23 N HA -0.023 4.706 4.740 -0.019 0.000 0.267 23 N C -0.032 175.368 175.510 -0.183 0.000 1.208 23 N CA 0.363 53.336 53.050 -0.130 0.000 0.951 23 N CB 0.855 39.320 38.487 -0.037 0.000 1.227 23 N HN 0.679 nan 8.380 nan 0.000 0.488 24 K N 2.032 122.279 120.400 -0.255 0.000 2.366 24 K HA -0.205 4.104 4.320 -0.019 0.000 0.202 24 K C 1.306 177.817 176.600 -0.149 0.000 1.045 24 K CA 1.003 57.187 56.287 -0.172 0.000 0.934 24 K CB 0.178 32.569 32.500 -0.180 0.000 0.746 24 K HN 0.453 nan 8.250 nan 0.000 0.470 25 L N 0.089 121.203 121.223 -0.182 0.000 2.255 25 L HA -0.066 4.263 4.340 -0.019 0.000 0.196 25 L C 2.322 179.142 176.870 -0.083 0.000 1.202 25 L CA 1.930 56.694 54.840 -0.127 0.000 0.819 25 L CB -1.121 40.853 42.059 -0.143 0.000 1.006 25 L HN 0.156 nan 8.230 nan 0.000 0.480 26 T N -1.908 112.602 114.554 -0.074 0.000 2.897 26 T HA 0.010 4.349 4.350 -0.019 0.000 0.271 26 T C 1.495 176.183 174.700 -0.021 0.000 1.084 26 T CA 0.906 62.986 62.100 -0.033 0.000 1.123 26 T CB -1.242 67.621 68.868 -0.009 0.000 0.865 26 T HN 1.090 nan 8.240 nan 0.000 0.496 27 G N 2.032 110.812 108.800 -0.033 0.000 2.179 27 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.257 27 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.257 27 G C -0.205 174.698 174.900 0.006 0.000 1.010 27 G CA 0.399 45.488 45.100 -0.018 0.000 0.736 27 G HN 1.113 nan 8.290 nan 0.000 0.513 28 E N -0.467 119.749 120.200 0.027 0.000 2.283 28 E HA 0.618 4.956 4.350 -0.019 0.000 0.271 28 E C -0.100 176.535 176.600 0.058 0.000 1.031 28 E CA -1.060 55.370 56.400 0.051 0.000 0.868 28 E CB 2.029 31.772 29.700 0.072 0.000 1.094 28 E HN 0.132 nan 8.360 nan 0.000 0.401 29 V N 2.801 122.736 119.914 0.035 0.000 2.509 29 V HA 0.388 4.497 4.120 -0.019 0.000 0.284 29 V C 0.333 176.446 176.094 0.032 0.000 1.047 29 V CA -0.306 61.971 62.300 -0.039 0.000 0.952 29 V CB 0.897 32.626 31.823 -0.157 0.000 0.988 29 V HN 0.661 nan 8.190 nan 0.000 0.469 30 V N 1.699 121.619 119.914 0.010 0.000 3.202 30 V HA 0.994 5.102 4.120 -0.019 0.000 0.306 30 V C -0.448 175.751 176.094 0.174 0.000 1.283 30 V CA -0.960 61.427 62.300 0.145 0.000 1.065 30 V CB 1.986 33.872 31.823 0.105 0.000 1.079 30 V HN 1.089 nan 8.190 nan 0.000 0.448 31 A N 2.109 125.112 122.820 0.304 0.000 2.256 31 A HA 0.821 5.130 4.320 -0.019 0.000 0.317 31 A C -0.871 176.846 177.584 0.221 0.000 1.318 31 A CA -0.416 51.816 52.037 0.324 0.000 0.894 31 A CB 0.578 19.792 19.000 0.356 0.000 1.165 31 A HN 1.261 nan 8.150 nan 0.000 0.525 32 L N 2.392 123.696 121.223 0.135 0.000 2.334 32 L HA 0.660 4.989 4.340 -0.019 0.000 0.275 32 L C -0.248 176.737 176.870 0.193 0.000 1.036 32 L CA 0.140 55.008 54.840 0.046 0.000 0.807 32 L CB 1.300 43.284 42.059 -0.125 0.000 1.231 32 L HN 0.675 nan 8.230 nan 0.000 0.438 33 K N 4.035 124.549 120.400 0.190 0.000 2.535 33 K HA 0.361 4.670 4.320 -0.019 0.000 0.251 33 K C -1.510 175.217 176.600 0.211 0.000 0.942 33 K CA -0.887 55.545 56.287 0.241 0.000 0.798 33 K CB 2.458 35.129 32.500 0.285 0.000 1.267 33 K HN 0.437 nan 8.250 nan 0.000 0.434 34 K N 4.436 124.933 120.400 0.161 0.000 2.182 34 K HA 0.550 4.859 4.320 -0.019 0.000 0.262 34 K C -0.870 175.648 176.600 -0.137 0.000 0.957 34 K CA -0.472 55.784 56.287 -0.053 0.000 0.842 34 K CB 0.904 33.424 32.500 0.033 0.000 1.099 34 K HN 0.561 nan 8.250 nan 0.000 0.438 45 P HA 0.283 nan 4.420 nan 0.000 0.262 45 P C 1.059 178.289 177.300 -0.118 0.000 1.199 45 P CA 0.759 63.824 63.100 -0.059 0.000 0.763 45 P CB 1.035 32.672 31.700 -0.106 0.000 0.790 46 S N 1.074 116.729 115.700 -0.075 0.000 2.383 46 S HA -0.176 4.282 4.470 -0.019 0.000 0.227 46 S C 1.945 176.484 174.600 -0.102 0.000 1.026 46 S CA 1.484 59.644 58.200 -0.068 0.000 0.981 46 S CB -1.155 62.031 63.200 -0.024 0.000 0.818 46 S HN 0.514 nan 8.310 nan 0.000 0.472 47 T N 1.727 116.212 114.554 -0.114 0.000 2.803 47 T HA -0.045 4.294 4.350 -0.019 0.000 0.269 47 T C 1.806 176.389 174.700 -0.195 0.000 1.052 47 T CA 1.588 63.611 62.100 -0.128 0.000 1.136 47 T CB -0.839 67.957 68.868 -0.121 0.000 0.864 47 T HN 0.598 nan 8.240 nan 0.000 0.467 48 A N 1.126 123.770 122.820 -0.294 0.000 1.841 48 A HA 0.094 4.402 4.320 -0.019 0.000 0.214 48 A C 2.255 179.682 177.584 -0.262 0.000 1.195 48 A CA 1.377 53.151 52.037 -0.439 0.000 0.611 48 A CB -0.872 17.676 19.000 -0.753 0.000 0.835 48 A HN 0.590 nan 8.150 nan 0.000 0.443 49 I N -0.269 120.180 120.570 -0.201 0.000 2.103 49 I HA -0.434 3.724 4.170 -0.019 0.000 0.241 49 I C 2.819 178.884 176.117 -0.087 0.000 1.036 49 I CA 2.255 63.479 61.300 -0.126 0.000 1.300 49 I CB -0.477 37.471 38.000 -0.087 0.000 1.010 49 I HN 0.381 nan 8.210 nan 0.000 0.406 50 R N 0.078 120.530 120.500 -0.081 0.000 2.091 50 R HA -0.230 4.098 4.340 -0.019 0.000 0.238 50 R C 2.205 178.469 176.300 -0.061 0.000 1.136 50 R CA 1.652 57.718 56.100 -0.056 0.000 0.959 50 R CB -0.481 29.789 30.300 -0.050 0.000 0.856 50 R HN 0.337 nan 8.270 nan 0.000 0.437 51 E N 1.837 121.980 120.200 -0.095 0.000 2.033 51 E HA -0.208 4.130 4.350 -0.019 0.000 0.199 51 E C 1.806 178.373 176.600 -0.055 0.000 1.011 51 E CA 1.884 58.231 56.400 -0.088 0.000 0.815 51 E CB -0.211 29.397 29.700 -0.154 0.000 0.755 51 E HN 0.388 nan 8.360 nan 0.000 0.451 52 I N -0.963 119.566 120.570 -0.067 0.000 2.315 52 I HA -0.058 4.101 4.170 -0.019 0.000 0.248 52 I C 2.176 178.287 176.117 -0.010 0.000 1.117 52 I CA 1.389 62.676 61.300 -0.021 0.000 1.404 52 I CB -0.975 37.012 38.000 -0.021 0.000 1.071 52 I HN -0.117 nan 8.210 nan 0.000 0.419 53 S N 1.105 116.791 115.700 -0.023 0.000 2.440 53 S HA 0.019 4.478 4.470 -0.019 0.000 0.238 53 S C 1.901 176.500 174.600 -0.003 0.000 1.010 53 S CA 1.340 59.533 58.200 -0.012 0.000 0.972 53 S CB -0.611 62.581 63.200 -0.012 0.000 0.774 53 S HN 0.508 nan 8.310 nan 0.000 0.501 54 L N 0.473 121.694 121.223 -0.002 0.000 2.179 54 L HA 0.057 4.386 4.340 -0.019 0.000 0.208 54 L C 1.962 178.840 176.870 0.013 0.000 1.096 54 L CA 0.694 55.536 54.840 0.003 0.000 0.779 54 L CB -0.474 41.585 42.059 0.001 0.000 0.922 54 L HN 0.276 nan 8.230 nan 0.000 0.443 55 L N 0.154 121.396 121.223 0.031 0.000 2.201 55 L HA -0.191 4.138 4.340 -0.019 0.000 0.212 55 L C 2.534 179.443 176.870 0.065 0.000 1.105 55 L CA 1.060 55.939 54.840 0.065 0.000 0.775 55 L CB -0.478 41.648 42.059 0.110 0.000 0.913 55 L HN 0.253 nan 8.230 nan 0.000 0.440 56 K N 0.264 120.685 120.400 0.036 0.000 2.360 56 K HA -0.149 4.160 4.320 -0.019 0.000 0.201 56 K C 1.532 178.151 176.600 0.031 0.000 1.046 56 K CA 0.907 57.210 56.287 0.025 0.000 0.945 56 K CB 0.226 32.726 32.500 0.001 0.000 0.750 56 K HN 0.251 nan 8.250 nan 0.000 0.464 57 E N 0.292 120.508 120.200 0.027 0.000 2.478 57 E HA -0.028 4.311 4.350 -0.019 0.000 0.194 57 E C -0.289 176.336 176.600 0.041 0.000 1.045 57 E CA 0.096 56.510 56.400 0.024 0.000 0.868 57 E CB 0.157 29.863 29.700 0.010 0.000 0.885 57 E HN 0.147 nan 8.360 nan 0.000 0.505 58 L N 2.422 123.682 121.223 0.061 0.000 2.485 58 L HA 0.060 4.389 4.340 -0.019 0.000 0.279 58 L C -0.074 176.870 176.870 0.123 0.000 1.124 58 L CA 0.582 55.509 54.840 0.145 0.000 0.888 58 L CB -0.295 41.853 42.059 0.149 0.000 1.217 58 L HN -0.118 nan 8.230 nan 0.000 0.464 59 N N 2.790 121.541 118.700 0.086 0.000 2.569 59 N HA 0.317 5.046 4.740 -0.019 0.000 0.254 59 N C -1.205 174.106 175.510 -0.333 0.000 1.004 59 N CA -0.615 52.392 53.050 -0.072 0.000 0.904 59 N CB 0.954 39.418 38.487 -0.039 0.000 1.165 59 N HN 0.529 nan 8.380 nan 0.000 0.513 60 H N 1.614 120.384 119.070 -0.499 0.000 2.806 60 H HA 0.322 4.867 4.556 -0.018 0.000 0.367 60 H C -2.123 172.997 175.328 -0.348 0.000 1.136 60 H CA -1.745 53.901 56.048 -0.669 0.000 1.178 60 H CB 2.152 31.256 29.762 -1.096 0.000 1.718 60 H HN 0.206 nan 8.280 nan 0.000 0.540 61 P HA -0.096 nan 4.420 nan 0.000 0.220 61 P C -0.286 176.899 177.300 -0.191 0.000 1.144 61 P CA 1.437 64.280 63.100 -0.428 0.000 0.800 61 P CB 0.225 31.622 31.700 -0.505 0.000 0.772 62 N N -1.721 117.003 118.700 0.040 0.000 2.234 62 N HA 0.121 4.849 4.740 -0.019 0.000 0.227 62 N C -0.539 174.998 175.510 0.046 0.000 1.151 62 N CA -0.069 53.033 53.050 0.086 0.000 0.865 62 N CB 0.412 38.964 38.487 0.109 0.000 1.066 62 N HN 0.006 nan 8.380 nan 0.000 0.515 63 I N 1.298 121.887 120.570 0.032 0.000 2.406 63 I HA 0.248 4.407 4.170 -0.019 0.000 0.290 63 I C 0.150 176.283 176.117 0.027 0.000 0.999 63 I CA -1.054 60.257 61.300 0.018 0.000 1.124 63 I CB 1.594 39.596 38.000 0.003 0.000 1.289 63 I HN -0.240 nan 8.210 nan 0.000 0.441 64 V N 6.281 126.214 119.914 0.032 0.000 2.434 64 V HA -0.054 4.055 4.120 -0.019 0.000 0.281 64 V C 0.821 177.013 176.094 0.163 0.000 1.005 64 V CA -0.171 62.149 62.300 0.034 0.000 1.089 64 V CB 0.001 31.779 31.823 -0.074 0.000 0.978 64 V HN 0.641 nan 8.190 nan 0.000 0.474 65 K N 5.071 125.563 120.400 0.152 0.000 2.484 65 K HA 0.062 4.371 4.320 -0.019 0.000 0.280 65 K C -0.541 176.243 176.600 0.307 0.000 1.013 65 K CA -0.033 56.361 56.287 0.178 0.000 1.029 65 K CB 0.354 32.912 32.500 0.098 0.000 0.902 65 K HN 0.530 nan 8.250 nan 0.000 0.481 66 L N 7.140 128.503 121.223 0.233 0.000 2.302 66 L HA 0.217 4.545 4.340 -0.019 0.000 0.285 66 L C 0.186 177.013 176.870 -0.072 0.000 1.090 66 L CA 0.275 55.110 54.840 -0.009 0.000 0.866 66 L CB 0.134 42.175 42.059 -0.030 0.000 1.244 66 L HN 0.866 nan 8.230 nan 0.000 0.435 67 L N 2.356 123.530 121.223 -0.081 0.000 1.976 67 L HA 0.041 4.370 4.340 -0.019 0.000 0.209 67 L C 0.253 177.094 176.870 -0.048 0.000 1.071 67 L CA 1.097 55.918 54.840 -0.032 0.000 0.746 67 L CB -0.254 41.810 42.059 0.008 0.000 0.890 67 L HN 0.605 nan 8.230 nan 0.000 0.432 68 D N -1.982 118.361 120.400 -0.095 0.000 2.570 68 D HA 0.474 5.102 4.640 -0.019 0.000 0.244 68 D C -1.150 175.094 176.300 -0.093 0.000 1.178 68 D CA -0.276 53.692 54.000 -0.054 0.000 0.881 68 D CB 3.330 44.140 40.800 0.017 0.000 1.453 68 D HN -0.319 nan 8.370 nan 0.000 0.447 69 V N 1.579 121.474 119.914 -0.032 0.000 2.483 69 V HA 0.395 4.504 4.120 -0.019 0.000 0.297 69 V C -0.591 175.538 176.094 0.058 0.000 1.027 69 V CA -0.713 61.579 62.300 -0.014 0.000 0.855 69 V CB 1.833 33.645 31.823 -0.019 0.000 0.995 69 V HN 0.381 nan 8.190 nan 0.000 0.424 70 I N 4.228 124.865 120.570 0.112 0.000 2.411 70 I HA 0.380 4.538 4.170 -0.019 0.000 0.284 70 I C -0.175 176.094 176.117 0.255 0.000 1.012 70 I CA -0.257 61.155 61.300 0.186 0.000 1.119 70 I CB 1.260 39.396 38.000 0.226 0.000 1.261 70 I HN 0.735 nan 8.210 nan 0.000 0.448 71 H N 5.764 124.885 119.070 0.086 0.000 2.581 71 H HA 0.541 5.086 4.556 -0.018 0.000 0.308 71 H C -1.092 174.279 175.328 0.071 0.000 1.040 71 H CA -0.143 55.939 56.048 0.056 0.000 1.231 71 H CB 0.941 30.720 29.762 0.028 0.000 1.396 71 H HN 0.545 nan 8.280 nan 0.000 0.467 72 T N 5.822 120.447 114.554 0.117 0.000 3.031 72 T HA 0.041 4.379 4.350 -0.019 0.000 0.305 72 T C -1.152 173.550 174.700 0.004 0.000 0.985 72 T CA -0.886 61.209 62.100 -0.008 0.000 1.008 72 T CB 1.138 70.066 68.868 0.100 0.000 1.005 72 T HN 0.864 nan 8.240 nan 0.000 0.444 73 E N 2.881 123.027 120.200 -0.091 0.000 2.497 73 E HA -0.312 4.026 4.350 -0.019 0.000 0.223 73 E C -0.100 176.518 176.600 0.031 0.000 1.892 73 E CA 0.607 56.990 56.400 -0.029 0.000 0.805 73 E CB -1.519 28.177 29.700 -0.006 0.000 0.957 73 E HN 0.773 nan 8.360 nan 0.000 0.326 74 N N 1.274 120.019 118.700 0.075 0.000 2.710 74 N HA -0.234 4.495 4.740 -0.019 0.000 0.249 74 N C -1.487 174.049 175.510 0.042 0.000 1.059 74 N CA 2.134 55.234 53.050 0.084 0.000 0.720 74 N CB -0.256 38.255 38.487 0.040 0.000 0.983 74 N HN 0.641 nan 8.380 nan 0.000 0.544 75 K N -0.405 120.041 120.400 0.076 0.000 2.543 75 K HA 0.526 4.834 4.320 -0.019 0.000 0.255 75 K C -1.651 174.901 176.600 -0.080 0.000 0.934 75 K CA -0.871 55.364 56.287 -0.086 0.000 0.810 75 K CB 1.847 34.273 32.500 -0.124 0.000 1.315 75 K HN 0.020 nan 8.250 nan 0.000 0.433 76 L N 3.182 124.218 121.223 -0.313 0.000 2.406 76 L HA 0.490 4.819 4.340 -0.019 0.000 0.272 76 L C -1.933 174.705 176.870 -0.386 0.000 0.980 76 L CA -0.397 54.306 54.840 -0.228 0.000 0.831 76 L CB 0.942 42.915 42.059 -0.144 0.000 1.253 76 L HN 0.497 nan 8.230 nan 0.000 0.406 77 Y N 5.116 125.421 120.300 0.008 0.000 2.377 77 Y HA 0.666 5.204 4.550 -0.018 0.000 0.339 77 Y C -0.455 175.398 175.900 -0.078 0.000 1.011 77 Y CA -0.696 57.383 58.100 -0.034 0.000 1.093 77 Y CB 1.840 40.268 38.460 -0.052 0.000 1.201 77 Y HN 0.388 nan 8.280 nan 0.000 0.455 78 L N 3.960 125.210 121.223 0.045 0.000 2.333 78 L HA 0.610 4.938 4.340 -0.019 0.000 0.280 78 L C -1.027 175.689 176.870 -0.257 0.000 1.004 78 L CA -1.084 53.656 54.840 -0.166 0.000 0.820 78 L CB 1.680 43.626 42.059 -0.188 0.000 1.247 78 L HN 0.327 nan 8.230 nan 0.000 0.416 79 V N 3.785 123.477 119.914 -0.371 0.000 2.347 79 V HA 0.425 4.534 4.120 -0.019 0.000 0.280 79 V C -0.440 175.451 176.094 -0.338 0.000 1.021 79 V CA -0.271 61.857 62.300 -0.286 0.000 0.847 79 V CB 1.180 32.874 31.823 -0.215 0.000 0.990 79 V HN 0.369 nan 8.190 nan 0.000 0.444 80 F N 2.362 122.328 119.950 0.027 0.000 2.538 80 F HA 0.469 4.985 4.527 -0.019 0.000 0.325 80 F C 0.704 176.549 175.800 0.075 0.000 1.066 80 F CA -1.167 56.864 58.000 0.053 0.000 0.946 80 F CB 1.458 40.492 39.000 0.057 0.000 1.199 80 F HN 0.626 nan 8.300 nan 0.000 0.473 81 E N 1.417 121.790 120.200 0.289 0.000 2.414 81 E HA 0.080 4.419 4.350 -0.019 0.000 0.263 81 E C -1.105 175.618 176.600 0.205 0.000 1.000 81 E CA -0.258 56.263 56.400 0.201 0.000 0.914 81 E CB 0.586 30.366 29.700 0.135 0.000 0.948 81 E HN 0.455 nan 8.360 nan 0.000 0.444 82 F N 3.556 123.544 119.950 0.062 0.000 2.396 82 F HA 0.379 4.894 4.527 -0.019 0.000 0.343 82 F C -1.084 174.712 175.800 -0.006 0.000 1.104 82 F CA -0.639 57.369 58.000 0.014 0.000 1.161 82 F CB 0.624 39.614 39.000 -0.015 0.000 1.146 82 F HN 0.424 nan 8.300 nan 0.000 0.522 83 L N 5.239 125.892 121.223 -0.950 0.000 2.341 83 L HA 0.318 4.646 4.340 -0.019 0.000 0.267 83 L C 0.355 176.623 176.870 -1.003 0.000 1.009 83 L CA -0.452 54.011 54.840 -0.629 0.000 0.819 83 L CB 1.815 43.659 42.059 -0.357 0.000 1.323 83 L HN 0.623 nan 8.230 nan 0.000 0.425 84 H N -0.449 118.373 119.070 -0.413 0.000 2.548 84 H HA 0.229 4.774 4.556 -0.019 0.000 0.268 84 H C -0.152 175.082 175.328 -0.157 0.000 0.975 84 H CA 0.624 56.544 56.048 -0.215 0.000 1.195 84 H CB 0.445 30.205 29.762 -0.003 0.000 1.397 84 H HN 0.452 nan 8.280 nan 0.000 0.572 85 Q N 0.445 120.171 119.800 -0.124 0.000 2.472 85 Q HA 0.174 4.502 4.340 -0.019 0.000 0.281 85 Q C -1.717 174.211 176.000 -0.120 0.000 0.997 85 Q CA -1.040 54.717 55.803 -0.078 0.000 0.828 85 Q CB 1.861 30.596 28.738 -0.006 0.000 1.443 85 Q HN 0.290 nan 8.270 nan 0.000 0.390 86 D N 1.185 121.542 120.400 -0.071 0.000 2.277 86 D HA 0.146 4.774 4.640 -0.019 0.000 0.250 86 D C 0.614 176.905 176.300 -0.014 0.000 1.032 86 D CA -0.664 53.289 54.000 -0.078 0.000 0.947 86 D CB 0.988 41.747 40.800 -0.068 0.000 1.159 86 D HN 0.459 nan 8.370 nan 0.000 0.460 87 L N 1.074 122.278 121.223 -0.032 0.000 2.131 87 L HA -0.070 4.259 4.340 -0.019 0.000 0.210 87 L C 2.045 178.986 176.870 0.120 0.000 1.092 87 L CA 1.826 56.704 54.840 0.062 0.000 0.759 87 L CB -0.834 41.226 42.059 0.002 0.000 0.903 87 L HN 0.690 nan 8.230 nan 0.000 0.435 88 K N -0.297 120.134 120.400 0.051 0.000 1.973 88 K HA -0.289 4.019 4.320 -0.019 0.000 0.212 88 K C 2.264 178.908 176.600 0.073 0.000 1.047 88 K CA 1.824 58.144 56.287 0.055 0.000 0.937 88 K CB -0.219 32.293 32.500 0.019 0.000 0.721 88 K HN 0.089 nan 8.250 nan 0.000 0.440 89 K N 0.513 120.954 120.400 0.068 0.000 2.077 89 K HA -0.240 4.069 4.320 -0.019 0.000 0.213 89 K C 1.900 178.573 176.600 0.122 0.000 1.051 89 K CA 2.090 58.423 56.287 0.077 0.000 0.929 89 K CB -0.823 31.720 32.500 0.073 0.000 0.715 89 K HN 0.280 nan 8.250 nan 0.000 0.451 90 F N 0.655 120.613 119.950 0.013 0.000 2.102 90 F HA -0.114 4.401 4.527 -0.019 0.000 0.298 90 F C 2.010 177.834 175.800 0.041 0.000 1.105 90 F CA 1.927 59.946 58.000 0.032 0.000 1.239 90 F CB -0.342 38.692 39.000 0.056 0.000 0.991 90 F HN 0.045 nan 8.300 nan 0.000 0.474 91 M N -0.042 119.538 119.600 -0.033 0.000 2.108 91 M HA -0.240 4.228 4.480 -0.019 0.000 0.261 91 M C 1.819 178.042 176.300 -0.129 0.000 1.066 91 M CA 1.883 57.108 55.300 -0.126 0.000 1.107 91 M CB -0.676 31.935 32.600 0.018 0.000 1.356 91 M HN 0.101 nan 8.290 nan 0.000 0.406 92 D N 0.628 120.994 120.400 -0.057 0.000 2.117 92 D HA -0.108 4.521 4.640 -0.019 0.000 0.197 92 D C 1.882 178.134 176.300 -0.080 0.000 0.987 92 D CA 1.621 55.595 54.000 -0.044 0.000 0.829 92 D CB -0.217 40.578 40.800 -0.008 0.000 0.961 92 D HN 0.359 nan 8.370 nan 0.000 0.460 93 A N 0.331 123.088 122.820 -0.104 0.000 2.172 93 A HA -0.049 4.260 4.320 -0.019 0.000 0.216 93 A C 1.820 179.291 177.584 -0.188 0.000 1.154 93 A CA 0.980 52.946 52.037 -0.118 0.000 0.701 93 A CB 0.041 18.994 19.000 -0.079 0.000 0.789 93 A HN 0.118 nan 8.150 nan 0.000 0.465 94 S N -0.996 114.545 115.700 -0.265 0.000 2.664 94 S HA 0.462 4.921 4.470 -0.019 0.000 0.245 94 S C 1.495 176.000 174.600 -0.158 0.000 1.019 94 S CA 0.192 58.239 58.200 -0.254 0.000 0.996 94 S CB 0.572 63.515 63.200 -0.429 0.000 0.878 94 S HN 0.677 nan 8.310 nan 0.000 0.493 95 A N 1.999 124.750 122.820 -0.115 0.000 1.908 95 A HA -0.026 4.283 4.320 -0.019 0.000 0.218 95 A C 1.884 179.429 177.584 -0.065 0.000 1.181 95 A CA 1.257 53.247 52.037 -0.078 0.000 0.627 95 A CB -0.613 18.354 19.000 -0.056 0.000 0.818 95 A HN 0.516 nan 8.150 nan 0.000 0.445 96 L N -1.504 119.683 121.223 -0.060 0.000 2.109 96 L HA -0.093 4.235 4.340 -0.019 0.000 0.207 96 L C 2.801 179.644 176.870 -0.044 0.000 1.086 96 L CA 1.813 56.626 54.840 -0.046 0.000 0.760 96 L CB -0.646 41.391 42.059 -0.037 0.000 0.910 96 L HN 0.534 nan 8.230 nan 0.000 0.437 97 T N -1.448 113.074 114.554 -0.052 0.000 3.033 97 T HA 0.305 4.644 4.350 -0.019 0.000 0.248 97 T C 0.818 175.487 174.700 -0.050 0.000 1.040 97 T CA 0.699 62.773 62.100 -0.043 0.000 1.133 97 T CB 0.039 68.886 68.868 -0.035 0.000 0.895 97 T HN 0.521 nan 8.240 nan 0.000 0.465 98 G N 1.835 110.591 108.800 -0.074 0.000 2.777 98 G HA2 -0.067 3.882 3.960 -0.019 0.000 0.686 98 G HA3 -0.067 3.882 3.960 -0.019 0.000 0.686 98 G C -0.608 174.253 174.900 -0.066 0.000 1.177 98 G CA -0.515 44.541 45.100 -0.072 0.000 0.775 98 G HN 0.444 nan 8.290 nan 0.000 0.613 99 I N 2.456 122.989 120.570 -0.062 0.000 2.648 99 I HA 0.200 4.359 4.170 -0.019 0.000 0.284 99 I C -1.395 174.727 176.117 0.009 0.000 1.153 99 I CA -1.905 59.385 61.300 -0.017 0.000 1.426 99 I CB 0.165 38.197 38.000 0.052 0.000 1.381 99 I HN 0.241 nan 8.210 nan 0.000 0.571 100 P HA 0.071 nan 4.420 nan 0.000 0.271 100 P C 0.842 178.149 177.300 0.012 0.000 1.216 100 P CA -0.448 62.656 63.100 0.006 0.000 0.776 100 P CB 0.769 32.469 31.700 0.001 0.000 0.881 101 L N 6.636 127.874 121.223 0.026 0.000 2.013 101 L HA -0.134 4.194 4.340 -0.019 0.000 0.212 101 L C -0.951 175.925 176.870 0.009 0.000 1.073 101 L CA 2.621 57.495 54.840 0.057 0.000 0.753 101 L CB -2.058 40.042 42.059 0.069 0.000 0.890 101 L HN 0.402 nan 8.230 nan 0.000 0.432 102 P HA -0.209 nan 4.420 nan 0.000 0.216 102 P C 1.880 179.125 177.300 -0.093 0.000 1.153 102 P CA 1.384 64.442 63.100 -0.069 0.000 0.858 102 P CB -0.112 31.552 31.700 -0.061 0.000 0.789 103 L N -1.097 120.057 121.223 -0.114 0.000 2.072 103 L HA -0.054 4.274 4.340 -0.019 0.000 0.205 103 L C 2.174 178.856 176.870 -0.313 0.000 1.079 103 L CA 1.523 56.199 54.840 -0.272 0.000 0.752 103 L CB -1.116 40.788 42.059 -0.259 0.000 0.906 103 L HN -0.123 nan 8.230 nan 0.000 0.436 104 I N -0.300 120.226 120.570 -0.074 0.000 2.127 104 I HA -0.362 3.796 4.170 -0.019 0.000 0.241 104 I C 2.553 178.767 176.117 0.162 0.000 1.075 104 I CA 1.776 63.141 61.300 0.107 0.000 1.334 104 I CB -0.489 37.655 38.000 0.240 0.000 1.040 104 I HN 0.325 nan 8.210 nan 0.000 0.405 105 K N 0.591 121.063 120.400 0.120 0.000 2.063 105 K HA -0.238 4.071 4.320 -0.019 0.000 0.208 105 K C 2.356 179.055 176.600 0.164 0.000 1.048 105 K CA 1.972 58.320 56.287 0.101 0.000 0.928 105 K CB -0.115 32.276 32.500 -0.181 0.000 0.713 105 K HN 0.136 nan 8.250 nan 0.000 0.442 106 S N -0.547 115.192 115.700 0.065 0.000 2.356 106 S HA -0.143 4.315 4.470 -0.019 0.000 0.223 106 S C 1.873 176.641 174.600 0.281 0.000 1.032 106 S CA 0.936 59.211 58.200 0.124 0.000 1.005 106 S CB -0.356 62.854 63.200 0.017 0.000 0.867 106 S HN 0.376 nan 8.310 nan 0.000 0.449 107 Y N 1.345 121.704 120.300 0.099 0.000 2.097 107 Y HA -0.057 4.481 4.550 -0.019 0.000 0.282 107 Y C 2.368 178.303 175.900 0.058 0.000 1.152 107 Y CA 0.749 58.890 58.100 0.067 0.000 1.136 107 Y CB -1.444 37.064 38.460 0.079 0.000 0.975 107 Y HN 0.298 nan 8.280 nan 0.000 0.498 108 L N -0.618 120.763 121.223 0.263 0.000 2.043 108 L HA -0.250 4.078 4.340 -0.019 0.000 0.212 108 L C 2.267 179.190 176.870 0.088 0.000 1.075 108 L CA 1.656 56.577 54.840 0.135 0.000 0.752 108 L CB -1.164 40.915 42.059 0.034 0.000 0.891 108 L HN 0.142 nan 8.230 nan 0.000 0.432 109 F N 0.016 119.912 119.950 -0.090 0.000 2.134 109 F HA -0.213 4.303 4.527 -0.019 0.000 0.299 109 F C 2.459 178.117 175.800 -0.236 0.000 1.097 109 F CA 1.924 59.661 58.000 -0.439 0.000 1.264 109 F CB -0.348 38.376 39.000 -0.460 0.000 1.001 109 F HN 0.230 nan 8.300 nan 0.000 0.479 110 Q N -0.356 119.391 119.800 -0.087 0.000 2.046 110 Q HA -0.189 4.140 4.340 -0.019 0.000 0.200 110 Q C 2.181 178.084 176.000 -0.161 0.000 0.975 110 Q CA 1.510 57.225 55.803 -0.146 0.000 0.836 110 Q CB -0.462 28.279 28.738 0.005 0.000 0.896 110 Q HN 0.315 nan 8.270 nan 0.000 0.428 111 L N 0.596 121.762 121.223 -0.096 0.000 2.013 111 L HA -0.231 4.097 4.340 -0.019 0.000 0.212 111 L C 2.145 178.935 176.870 -0.133 0.000 1.073 111 L CA 1.714 56.500 54.840 -0.090 0.000 0.753 111 L CB -0.798 41.234 42.059 -0.044 0.000 0.890 111 L HN 0.249 nan 8.230 nan 0.000 0.432 112 L N -1.636 119.483 121.223 -0.175 0.000 2.131 112 L HA -0.238 4.091 4.340 -0.019 0.000 0.210 112 L C 2.565 179.279 176.870 -0.260 0.000 1.092 112 L CA 0.910 55.636 54.840 -0.189 0.000 0.759 112 L CB -0.427 41.517 42.059 -0.192 0.000 0.903 112 L HN 0.393 nan 8.230 nan 0.000 0.435 113 Q N -0.360 119.229 119.800 -0.352 0.000 2.050 113 Q HA -0.166 4.163 4.340 -0.019 0.000 0.202 113 Q C 2.326 178.125 176.000 -0.335 0.000 0.980 113 Q CA 1.564 57.184 55.803 -0.306 0.000 0.840 113 Q CB -0.407 28.171 28.738 -0.267 0.000 0.898 113 Q HN 0.617 nan 8.270 nan 0.000 0.424 114 G N 0.698 109.289 108.800 -0.349 0.000 2.421 114 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.216 114 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.216 114 G C 1.311 175.969 174.900 -0.403 0.000 1.171 114 G CA 0.574 45.356 45.100 -0.530 0.000 0.775 114 G HN 0.137 nan 8.290 nan 0.000 0.543 115 L N 1.457 122.503 121.223 -0.294 0.000 2.042 115 L HA -0.017 4.312 4.340 -0.019 0.000 0.210 115 L C 3.305 179.875 176.870 -0.500 0.000 1.076 115 L CA 1.830 56.429 54.840 -0.402 0.000 0.749 115 L CB -0.843 41.051 42.059 -0.275 0.000 0.893 115 L HN 0.295 nan 8.230 nan 0.000 0.432 116 A N -1.227 121.435 122.820 -0.263 0.000 1.908 116 A HA -0.287 4.021 4.320 -0.019 0.000 0.218 116 A C 2.285 179.823 177.584 -0.077 0.000 1.181 116 A CA 1.855 53.822 52.037 -0.117 0.000 0.627 116 A CB -1.009 17.945 19.000 -0.076 0.000 0.818 116 A HN 0.426 nan 8.150 nan 0.000 0.445 117 F N 0.541 120.313 119.950 -0.297 0.000 2.102 117 F HA -0.230 4.286 4.527 -0.018 0.000 0.298 117 F C 2.434 178.182 175.800 -0.087 0.000 1.105 117 F CA 1.753 59.623 58.000 -0.217 0.000 1.239 117 F CB -0.754 37.944 39.000 -0.504 0.000 0.991 117 F HN 0.295 nan 8.300 nan 0.000 0.474 118 C N 0.159 119.251 119.300 -0.346 0.000 2.429 118 C HA -0.173 4.276 4.460 -0.019 0.000 0.277 118 C C 2.662 177.643 174.990 -0.014 0.000 1.262 118 C CA 1.452 60.246 59.018 -0.375 0.000 1.733 118 C CB -1.832 25.487 27.740 -0.702 0.000 2.010 118 C HN 0.558 nan 8.230 nan 0.000 0.483 119 H N 0.683 119.729 119.070 -0.038 0.000 2.423 119 H HA -0.105 4.440 4.556 -0.018 0.000 0.297 119 H C 2.395 177.697 175.328 -0.042 0.000 1.075 119 H CA 1.324 57.386 56.048 0.023 0.000 1.342 119 H CB -0.014 29.786 29.762 0.064 0.000 1.395 119 H HN 0.594 nan 8.280 nan 0.000 0.530 120 S N 0.126 115.826 115.700 -0.000 0.000 2.515 120 S HA -0.124 4.334 4.470 -0.019 0.000 0.231 120 S C 0.902 175.313 174.600 -0.315 0.000 0.987 120 S CA 0.839 58.953 58.200 -0.143 0.000 0.936 120 S CB -0.208 62.875 63.200 -0.194 0.000 0.766 120 S HN 0.505 nan 8.310 nan 0.000 0.528 121 H N 0.811 119.778 119.070 -0.172 0.000 2.486 121 H HA 0.454 4.999 4.556 -0.019 0.000 0.284 121 H C 0.189 175.478 175.328 -0.065 0.000 1.103 121 H CA -0.465 55.484 56.048 -0.165 0.000 1.089 121 H CB 0.261 29.842 29.762 -0.302 0.000 1.603 121 H HN 0.271 nan 8.280 nan 0.000 0.557 122 R N -1.611 118.922 120.500 0.055 0.000 3.946 122 R HA -0.149 4.179 4.340 -0.019 0.000 0.329 122 R C -0.721 175.651 176.300 0.120 0.000 1.209 122 R CA 0.710 56.850 56.100 0.067 0.000 0.909 122 R CB -2.736 27.583 30.300 0.033 0.000 1.355 122 R HN 0.076 nan 8.270 nan 0.000 0.539 123 V N 1.319 121.343 119.914 0.183 0.000 2.439 123 V HA 0.448 4.557 4.120 -0.019 0.000 0.282 123 V C 0.264 176.658 176.094 0.501 0.000 1.039 123 V CA -0.608 61.853 62.300 0.270 0.000 0.913 123 V CB 1.433 33.389 31.823 0.220 0.000 0.983 123 V HN 0.036 nan 8.190 nan 0.000 0.460 124 L N 2.918 124.401 121.223 0.434 0.000 2.333 124 L HA 0.518 4.847 4.340 -0.019 0.000 0.269 124 L C 0.687 177.594 176.870 0.062 0.000 1.010 124 L CA -0.265 54.821 54.840 0.410 0.000 0.818 124 L CB 1.299 43.501 42.059 0.239 0.000 1.306 124 L HN 0.692 nan 8.230 nan 0.000 0.430 125 H N 1.198 120.018 119.070 -0.418 0.000 2.361 125 H HA 0.056 4.600 4.556 -0.019 0.000 0.308 125 H C 1.475 176.636 175.328 -0.278 0.000 1.053 125 H CA 1.448 56.953 56.048 -0.905 0.000 1.377 125 H CB 0.370 29.428 29.762 -1.173 0.000 1.434 125 H HN 0.608 nan 8.280 nan 0.000 0.548 126 R N -0.115 120.416 120.500 0.050 0.000 3.785 126 R HA -0.211 4.118 4.340 -0.019 0.000 0.476 126 R C -0.977 175.373 176.300 0.082 0.000 0.905 126 R CA 1.907 58.047 56.100 0.067 0.000 1.412 126 R CB -2.296 28.058 30.300 0.090 0.000 2.077 126 R HN 0.511 nan 8.270 nan 0.000 0.504 127 D N -0.189 120.365 120.400 0.257 0.000 3.078 127 D HA 0.267 4.896 4.640 -0.019 0.000 0.363 127 D C -0.557 175.819 176.300 0.127 0.000 1.391 127 D CA -0.344 53.757 54.000 0.168 0.000 0.754 127 D CB 0.210 41.043 40.800 0.055 0.000 1.238 127 D HN 0.301 nan 8.370 nan 0.000 0.500 128 L N 1.699 122.897 121.223 -0.040 0.000 2.456 128 L HA 0.289 4.618 4.340 -0.019 0.000 0.272 128 L C 0.560 177.237 176.870 -0.323 0.000 1.189 128 L CA 0.552 55.188 54.840 -0.340 0.000 0.846 128 L CB 0.434 42.327 42.059 -0.275 0.000 1.111 128 L HN 0.210 nan 8.230 nan 0.000 0.475 129 K N 1.463 121.613 120.400 -0.418 0.000 2.642 129 K HA 0.331 4.640 4.320 -0.019 0.000 0.290 129 K C -2.853 173.508 176.600 -0.398 0.000 1.006 129 K CA -1.513 54.407 56.287 -0.612 0.000 0.869 129 K CB 1.060 33.277 32.500 -0.472 0.000 1.499 129 K HN -0.059 nan 8.250 nan 0.000 0.403 130 P HA -0.235 nan 4.420 nan 0.000 0.216 130 P C 0.801 178.022 177.300 -0.132 0.000 1.154 130 P CA 1.692 64.694 63.100 -0.165 0.000 0.865 130 P CB 0.122 31.784 31.700 -0.064 0.000 0.789 131 Q N -0.705 119.016 119.800 -0.132 0.000 2.226 131 Q HA -0.146 4.183 4.340 -0.019 0.000 0.204 131 Q C 0.861 176.789 176.000 -0.120 0.000 0.975 131 Q CA 1.517 57.256 55.803 -0.106 0.000 0.866 131 Q CB -1.026 27.655 28.738 -0.096 0.000 0.915 131 Q HN 0.527 nan 8.270 nan 0.000 0.440 132 N N -0.556 118.056 118.700 -0.147 0.000 2.321 132 N HA 0.190 4.919 4.740 -0.019 0.000 0.242 132 N C -0.895 174.515 175.510 -0.165 0.000 1.141 132 N CA -0.030 52.936 53.050 -0.139 0.000 0.864 132 N CB 0.366 38.800 38.487 -0.088 0.000 1.100 132 N HN 0.030 nan 8.380 nan 0.000 0.510 133 L N 0.795 121.916 121.223 -0.171 0.000 2.325 133 L HA 0.532 4.861 4.340 -0.019 0.000 0.281 133 L C -0.846 175.911 176.870 -0.188 0.000 1.004 133 L CA -0.879 53.854 54.840 -0.179 0.000 0.823 133 L CB 1.538 43.490 42.059 -0.179 0.000 1.236 133 L HN 0.041 nan 8.230 nan 0.000 0.415 134 L N 4.951 126.051 121.223 -0.206 0.000 2.334 134 L HA 0.672 5.001 4.340 -0.019 0.000 0.276 134 L C -0.235 176.476 176.870 -0.264 0.000 1.014 134 L CA -0.623 54.083 54.840 -0.224 0.000 0.815 134 L CB 2.099 44.022 42.059 -0.227 0.000 1.268 134 L HN 0.509 nan 8.230 nan 0.000 0.428 135 I N -0.509 119.898 120.570 -0.272 0.000 2.740 135 I HA 0.706 4.865 4.170 -0.019 0.000 0.303 135 I C -0.987 175.015 176.117 -0.191 0.000 1.044 135 I CA -0.678 60.443 61.300 -0.299 0.000 1.064 135 I CB 2.127 39.868 38.000 -0.432 0.000 1.249 135 I HN 0.648 nan 8.210 nan 0.000 0.433 136 N N 0.770 119.386 118.700 -0.141 0.000 2.545 136 N HA 0.338 5.066 4.740 -0.019 0.000 0.289 136 N C 0.574 176.050 175.510 -0.057 0.000 1.279 136 N CA -0.229 52.778 53.050 -0.071 0.000 0.824 136 N CB 0.851 39.313 38.487 -0.043 0.000 1.395 136 N HN 0.755 nan 8.380 nan 0.000 0.526 137 T N -3.261 111.271 114.554 -0.037 0.000 2.962 137 T HA -0.070 4.269 4.350 -0.019 0.000 0.270 137 T C 0.714 175.409 174.700 -0.009 0.000 1.088 137 T CA 0.885 62.970 62.100 -0.025 0.000 1.127 137 T CB -0.330 68.520 68.868 -0.030 0.000 0.883 137 T HN 0.501 nan 8.240 nan 0.000 0.493 138 E N 1.440 121.635 120.200 -0.009 0.000 2.418 138 E HA 0.125 4.464 4.350 -0.019 0.000 0.197 138 E C 1.787 178.397 176.600 0.017 0.000 1.026 138 E CA 0.713 57.113 56.400 -0.000 0.000 0.862 138 E CB -0.604 29.093 29.700 -0.006 0.000 0.799 138 E HN 0.793 nan 8.360 nan 0.000 0.518 139 G N 0.769 109.588 108.800 0.031 0.000 2.131 139 G HA2 -0.220 3.729 3.960 -0.019 0.000 0.223 139 G HA3 -0.220 3.729 3.960 -0.019 0.000 0.223 139 G C 0.302 175.296 174.900 0.157 0.000 0.990 139 G CA 0.179 45.340 45.100 0.102 0.000 0.671 139 G HN 0.547 nan 8.290 nan 0.000 0.521 140 A N -0.471 122.376 122.820 0.046 0.000 2.306 140 A HA 0.903 5.212 4.320 -0.019 0.000 0.330 140 A C -0.079 177.424 177.584 -0.136 0.000 1.146 140 A CA -0.335 51.700 52.037 -0.003 0.000 0.827 140 A CB 1.391 20.371 19.000 -0.034 0.000 1.178 140 A HN 1.306 nan 8.150 nan 0.000 0.490 141 I N 0.266 120.715 120.570 -0.201 0.000 2.785 141 I HA 0.624 4.783 4.170 -0.019 0.000 0.302 141 I C -0.940 175.055 176.117 -0.203 0.000 1.069 141 I CA -0.734 60.352 61.300 -0.356 0.000 1.045 141 I CB 1.962 39.559 38.000 -0.672 0.000 1.236 141 I HN 0.742 nan 8.210 nan 0.000 0.429 142 K N 6.267 126.553 120.400 -0.191 0.000 2.508 142 K HA 0.532 4.840 4.320 -0.019 0.000 0.260 142 K C -1.664 174.879 176.600 -0.095 0.000 0.949 142 K CA -0.774 55.444 56.287 -0.115 0.000 0.834 142 K CB 2.513 34.957 32.500 -0.094 0.000 1.365 142 K HN 0.433 nan 8.250 nan 0.000 0.437 143 L N 1.748 122.959 121.223 -0.021 0.000 2.326 143 L HA 0.576 4.905 4.340 -0.019 0.000 0.278 143 L C -0.109 176.807 176.870 0.077 0.000 1.092 143 L CA -0.402 54.471 54.840 0.054 0.000 0.810 143 L CB 1.257 43.474 42.059 0.264 0.000 1.153 143 L HN 0.701 nan 8.230 nan 0.000 0.439 144 A N 1.549 124.393 122.820 0.041 0.000 2.401 144 A HA 0.594 4.902 4.320 -0.019 0.000 0.310 144 A C -0.405 177.234 177.584 0.091 0.000 1.075 144 A CA -0.391 51.606 52.037 -0.066 0.000 0.746 144 A CB 1.074 19.936 19.000 -0.230 0.000 1.277 144 A HN 0.825 nan 8.150 nan 0.000 0.425 145 D N -0.567 119.795 120.400 -0.064 0.000 2.873 145 D HA -0.145 4.484 4.640 -0.019 0.000 0.228 145 D C -0.749 175.505 176.300 -0.076 0.000 1.122 145 D CA 1.011 55.019 54.000 0.013 0.000 0.758 145 D CB -1.204 39.604 40.800 0.013 0.000 1.094 145 D HN 0.427 nan 8.370 nan 0.000 0.434 146 F N 0.556 120.520 119.950 0.024 0.000 2.412 146 F HA 0.439 4.955 4.527 -0.018 0.000 0.348 146 F C 1.882 177.690 175.800 0.013 0.000 1.102 146 F CA 1.646 59.648 58.000 0.003 0.000 1.196 146 F CB 1.179 40.280 39.000 0.168 0.000 1.144 146 F HN 0.176 nan 8.300 nan 0.000 0.541 147 G N 3.663 112.527 108.800 0.107 0.000 2.347 147 G HA2 -0.371 3.577 3.960 -0.019 0.000 0.247 147 G HA3 -0.371 3.577 3.960 -0.019 0.000 0.247 147 G C 1.078 176.031 174.900 0.088 0.000 1.037 147 G CA 0.528 45.725 45.100 0.162 0.000 0.622 147 G HN 0.609 nan 8.290 nan 0.000 0.521 148 L N 1.441 122.719 121.223 0.091 0.000 2.081 148 L HA 0.118 4.447 4.340 -0.019 0.000 0.212 148 L C 3.330 180.356 176.870 0.259 0.000 1.080 148 L CA 2.944 57.883 54.840 0.166 0.000 0.754 148 L CB -1.031 41.193 42.059 0.275 0.000 0.893 148 L HN 0.628 nan 8.230 nan 0.000 0.433 149 A N -0.281 122.687 122.820 0.247 0.000 1.884 149 A HA -0.322 3.986 4.320 -0.019 0.000 0.219 149 A C 2.540 180.270 177.584 0.243 0.000 1.197 149 A CA 2.335 54.555 52.037 0.305 0.000 0.637 149 A CB -0.685 18.390 19.000 0.125 0.000 0.827 149 A HN 0.449 nan 8.150 nan 0.000 0.450 150 R N -0.430 120.149 120.500 0.132 0.000 2.115 150 R HA -0.004 4.325 4.340 -0.019 0.000 0.230 150 R C 2.165 178.459 176.300 -0.010 0.000 1.111 150 R CA 1.321 57.465 56.100 0.073 0.000 0.976 150 R CB -0.437 29.897 30.300 0.057 0.000 0.870 150 R HN 0.417 nan 8.270 nan 0.000 0.445 151 A N -0.215 122.577 122.820 -0.047 0.000 2.024 151 A HA -0.039 4.270 4.320 -0.019 0.000 0.220 151 A C 0.585 177.817 177.584 -0.586 0.000 1.164 151 A CA 1.156 53.032 52.037 -0.270 0.000 0.643 151 A CB -0.115 18.767 19.000 -0.197 0.000 0.806 151 A HN 0.360 nan 8.150 nan 0.000 0.451 152 F N -2.915 116.950 119.950 -0.142 0.000 3.657 152 F HA 0.588 5.103 4.527 -0.019 0.000 0.284 152 F C 0.738 176.587 175.800 0.082 0.000 1.478 152 F CA -0.136 57.795 58.000 -0.116 0.000 0.968 152 F CB 0.161 38.919 39.000 -0.403 0.000 1.762 152 F HN 0.062 nan 8.300 nan 0.000 0.430 153 G N 0.012 109.102 108.800 0.483 0.000 2.620 153 G HA2 0.507 4.456 3.960 -0.019 0.000 0.301 153 G HA3 0.507 4.456 3.960 -0.019 0.000 0.301 153 G C -2.157 172.937 174.900 0.324 0.000 1.347 153 G CA -0.698 44.600 45.100 0.329 0.000 0.971 153 G HN 0.446 nan 8.290 nan 0.000 0.488 154 V N 3.828 123.846 119.914 0.173 0.000 2.405 154 V HA 0.456 4.565 4.120 -0.019 0.000 0.264 154 V C -0.998 175.102 176.094 0.010 0.000 1.048 154 V CA -1.123 61.200 62.300 0.039 0.000 0.966 154 V CB 0.581 32.416 31.823 0.021 0.000 1.015 154 V HN 0.741 nan 8.190 nan 0.000 0.477 155 P HA 0.341 nan 4.420 nan 0.000 0.312 155 P C 0.649 177.909 177.300 -0.066 0.000 1.308 155 P CA -0.258 62.816 63.100 -0.043 0.000 0.743 155 P CB 1.417 33.079 31.700 -0.063 0.000 1.364 156 V N -1.436 118.434 119.914 -0.073 0.000 2.581 156 V HA 0.097 4.206 4.120 -0.019 0.000 0.240 156 V C 1.610 177.643 176.094 -0.102 0.000 1.054 156 V CA 1.251 63.507 62.300 -0.073 0.000 1.076 156 V CB -0.657 31.135 31.823 -0.051 0.000 0.748 156 V HN 0.380 nan 8.190 nan 0.000 0.474 157 R N 0.125 120.541 120.500 -0.141 0.000 3.066 157 R HA 0.691 5.020 4.340 -0.019 0.000 0.143 157 R C 0.341 176.516 176.300 -0.209 0.000 1.187 157 R CA 0.593 56.587 56.100 -0.177 0.000 0.722 157 R CB 0.073 30.250 30.300 -0.205 0.000 1.366 157 R HN 0.454 nan 8.270 nan 0.000 0.421 158 T N -2.697 111.694 114.554 -0.271 0.000 2.606 158 T HA 0.206 4.544 4.350 -0.019 0.000 0.289 158 T C 0.623 175.192 174.700 -0.219 0.000 1.113 158 T CA -0.227 61.744 62.100 -0.215 0.000 1.106 158 T CB -0.283 68.394 68.868 -0.318 0.000 1.611 158 T HN 0.431 nan 8.240 nan 0.000 0.471 159 Y N 0.094 120.346 120.300 -0.080 0.000 2.242 159 Y HA 0.198 4.736 4.550 -0.019 0.000 0.291 159 Y C 2.220 178.225 175.900 0.175 0.000 1.137 159 Y CA 1.328 59.437 58.100 0.016 0.000 1.181 159 Y CB -1.797 36.681 38.460 0.030 0.000 0.989 159 Y HN 0.526 nan 8.280 nan 0.000 0.527 160 T N -0.307 114.104 114.554 -0.239 0.000 3.169 160 T HA 0.020 4.359 4.350 -0.019 0.000 0.250 160 T C -0.392 174.348 174.700 0.066 0.000 1.111 160 T CA 0.595 62.655 62.100 -0.066 0.000 1.010 160 T CB -0.780 67.949 68.868 -0.231 0.000 0.984 160 T HN 0.542 nan 8.240 nan 0.000 0.537 161 H N 1.175 120.152 119.070 -0.156 0.000 2.845 161 H HA -0.193 4.352 4.556 -0.019 0.000 0.296 161 H C 0.855 176.108 175.328 -0.126 0.000 1.116 161 H CA 0.815 56.797 56.048 -0.108 0.000 1.162 161 H CB -1.845 27.881 29.762 -0.060 0.000 1.338 161 H HN 0.669 nan 8.280 nan 0.000 0.370 162 E N -0.842 119.303 120.200 -0.093 0.000 4.395 162 E HA 0.359 4.697 4.350 -0.019 0.000 0.464 162 E C 0.073 176.602 176.600 -0.117 0.000 1.522 162 E CA -0.197 56.136 56.400 -0.112 0.000 2.845 162 E CB 0.443 30.042 29.700 -0.169 0.000 1.408 162 E HN 0.077 nan 8.360 nan 0.000 0.692 163 V N 0.871 120.703 119.914 -0.136 0.000 2.384 163 V HA 0.381 4.490 4.120 -0.019 0.000 0.287 163 V C -0.522 175.463 176.094 -0.181 0.000 1.020 163 V CA -0.920 61.292 62.300 -0.147 0.000 0.850 163 V CB 1.184 32.920 31.823 -0.145 0.000 0.987 163 V HN 0.535 nan 8.190 nan 0.000 0.436 164 V N 1.947 121.758 119.914 -0.171 0.000 2.417 164 V HA 0.720 4.829 4.120 -0.019 0.000 0.291 164 V C 0.341 176.325 176.094 -0.183 0.000 1.024 164 V CA -0.499 61.699 62.300 -0.170 0.000 0.861 164 V CB 1.195 32.929 31.823 -0.148 0.000 0.985 164 V HN 0.895 nan 8.190 nan 0.000 0.436 165 T N 2.143 116.557 114.554 -0.233 0.000 2.909 165 T HA 0.600 4.939 4.350 -0.019 0.000 0.289 165 T C 0.695 175.347 174.700 -0.079 0.000 1.005 165 T CA -0.569 61.349 62.100 -0.303 0.000 1.084 165 T CB 1.495 69.925 68.868 -0.730 0.000 0.975 165 T HN 0.546 nan 8.240 nan 0.000 0.509 166 L N 0.177 121.400 121.223 -0.000 0.000 2.585 166 L HA 0.202 4.531 4.340 -0.019 0.000 0.226 166 L C 1.764 178.766 176.870 0.219 0.000 1.113 166 L CA -0.319 54.583 54.840 0.103 0.000 0.876 166 L CB -0.314 41.794 42.059 0.081 0.000 1.072 166 L HN 0.687 nan 8.230 nan 0.000 0.468 167 W N 0.264 121.497 121.300 -0.111 0.000 2.292 167 W HA -0.243 4.405 4.660 -0.020 0.000 0.304 167 W C 1.603 177.899 176.519 -0.371 0.000 1.228 167 W CA 0.952 58.102 57.345 -0.326 0.000 1.241 167 W CB -1.101 27.963 29.460 -0.659 0.000 1.142 167 W HN 0.233 nan 8.180 nan 0.000 0.520 168 Y N -1.041 119.480 120.300 0.367 0.000 2.607 168 Y HA 0.297 4.835 4.550 -0.019 0.000 0.266 168 Y C 1.041 177.139 175.900 0.330 0.000 1.178 168 Y CA -0.750 57.551 58.100 0.336 0.000 1.226 168 Y CB -0.520 38.071 38.460 0.218 0.000 1.144 168 Y HN -0.355 nan 8.280 nan 0.000 0.528 169 R N 1.882 122.569 120.500 0.311 0.000 2.347 169 R HA 0.528 4.856 4.340 -0.019 0.000 0.304 169 R C 0.273 176.550 176.300 -0.039 0.000 1.072 169 R CA -0.079 56.096 56.100 0.126 0.000 0.980 169 R CB 0.341 30.663 30.300 0.038 0.000 0.986 169 R HN 0.276 nan 8.270 nan 0.000 0.448 170 A N 6.213 128.870 122.820 -0.271 0.000 2.406 170 A HA 0.220 4.529 4.320 -0.019 0.000 0.243 170 A C -1.653 175.564 177.584 -0.612 0.000 1.082 170 A CA -1.200 50.296 52.037 -0.902 0.000 0.786 170 A CB 0.033 18.717 19.000 -0.526 0.000 1.029 170 A HN 0.743 nan 8.150 nan 0.000 0.495 171 P HA -0.181 nan 4.420 nan 0.000 0.217 171 P C 1.255 178.634 177.300 0.132 0.000 1.150 171 P CA 1.576 64.582 63.100 -0.156 0.000 0.832 171 P CB 0.023 31.753 31.700 0.051 0.000 0.787 172 E N 0.360 120.659 120.200 0.165 0.000 2.077 172 E HA -0.165 4.174 4.350 -0.019 0.000 0.193 172 E C 2.038 178.719 176.600 0.134 0.000 0.989 172 E CA 1.272 57.854 56.400 0.303 0.000 0.800 172 E CB -1.325 28.565 29.700 0.317 0.000 0.746 172 E HN 0.286 nan 8.360 nan 0.000 0.452 173 I N 0.965 121.525 120.570 -0.017 0.000 2.315 173 I HA -0.203 3.956 4.170 -0.019 0.000 0.248 173 I C 2.574 178.678 176.117 -0.021 0.000 1.117 173 I CA 0.748 62.005 61.300 -0.072 0.000 1.404 173 I CB -0.169 37.661 38.000 -0.283 0.000 1.071 173 I HN 0.019 nan 8.210 nan 0.000 0.419 174 L N 0.004 121.211 121.223 -0.027 0.000 2.217 174 L HA -0.120 4.208 4.340 -0.019 0.000 0.211 174 L C 1.942 178.838 176.870 0.043 0.000 1.107 174 L CA 0.912 55.742 54.840 -0.015 0.000 0.783 174 L CB -0.223 41.803 42.059 -0.055 0.000 0.919 174 L HN 0.264 nan 8.230 nan 0.000 0.442 175 L N -0.459 120.821 121.223 0.096 0.000 2.629 175 L HA 0.211 4.540 4.340 -0.019 0.000 0.230 175 L C 1.340 178.266 176.870 0.093 0.000 1.151 175 L CA 0.450 55.370 54.840 0.133 0.000 0.924 175 L CB -0.116 42.041 42.059 0.163 0.000 1.137 175 L HN 0.447 nan 8.230 nan 0.000 0.457 176 G N -0.716 108.127 108.800 0.072 0.000 2.175 176 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.244 176 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.244 176 G C 0.448 175.379 174.900 0.051 0.000 0.982 176 G CA -0.005 45.126 45.100 0.052 0.000 0.641 176 G HN 0.346 nan 8.290 nan 0.000 0.527 177 C N 1.725 121.082 119.300 0.094 0.000 2.590 177 C HA 0.426 4.874 4.460 -0.019 0.000 0.411 177 C C 2.110 177.145 174.990 0.075 0.000 1.420 177 C CA 1.102 60.184 59.018 0.106 0.000 1.643 177 C CB -0.207 27.656 27.740 0.204 0.000 2.528 177 C HN 0.562 nan 8.230 nan 0.000 0.606 178 K N 3.437 123.749 120.400 -0.147 0.000 2.137 178 K HA 0.006 4.315 4.320 -0.019 0.000 0.202 178 K C -0.229 175.968 176.600 -0.671 0.000 1.052 178 K CA 1.393 57.410 56.287 -0.451 0.000 0.961 178 K CB 0.072 32.085 32.500 -0.811 0.000 0.741 178 K HN 0.762 nan 8.250 nan 0.000 0.452 179 Y N 1.520 121.772 120.300 -0.079 0.000 2.850 179 Y HA 0.173 4.711 4.550 -0.020 0.000 0.360 179 Y C -0.375 175.448 175.900 -0.129 0.000 1.174 179 Y CA -1.861 56.125 58.100 -0.190 0.000 1.373 179 Y CB -0.894 37.513 38.460 -0.090 0.000 1.487 179 Y HN 0.009 nan 8.280 nan 0.000 0.553 180 Y N -0.995 119.377 120.300 0.120 0.000 2.296 180 Y HA 0.562 5.099 4.550 -0.020 0.000 0.343 180 Y C 0.773 176.730 175.900 0.095 0.000 1.292 180 Y CA -1.192 56.971 58.100 0.104 0.000 1.490 180 Y CB 0.288 38.792 38.460 0.073 0.000 1.359 180 Y HN 0.252 nan 8.280 nan 0.000 0.599 181 S N -1.227 114.641 115.700 0.279 0.000 2.801 181 S HA 0.283 4.742 4.470 -0.019 0.000 0.312 181 S C 0.992 175.661 174.600 0.115 0.000 1.112 181 S CA -0.224 58.065 58.200 0.147 0.000 0.943 181 S CB 0.697 63.951 63.200 0.089 0.000 1.269 181 S HN 0.915 nan 8.310 nan 0.000 0.558 182 T N -1.664 112.854 114.554 -0.060 0.000 2.946 182 T HA -0.047 4.291 4.350 -0.019 0.000 0.271 182 T C 1.834 176.474 174.700 -0.100 0.000 1.104 182 T CA 1.153 63.046 62.100 -0.345 0.000 1.114 182 T CB -1.053 67.278 68.868 -0.894 0.000 0.867 182 T HN 0.949 nan 8.240 nan 0.000 0.513 183 A N 1.677 124.521 122.820 0.041 0.000 2.125 183 A HA 0.104 4.413 4.320 -0.019 0.000 0.219 183 A C 2.607 180.304 177.584 0.188 0.000 1.156 183 A CA 1.369 53.486 52.037 0.132 0.000 0.671 183 A CB -0.967 18.107 19.000 0.123 0.000 0.794 183 A HN 0.789 nan 8.150 nan 0.000 0.459 184 V N -2.614 117.396 119.914 0.160 0.000 2.809 184 V HA -0.141 3.968 4.120 -0.019 0.000 0.256 184 V C 1.557 177.789 176.094 0.229 0.000 1.080 184 V CA 2.065 64.453 62.300 0.146 0.000 1.102 184 V CB -0.631 31.198 31.823 0.010 0.000 0.705 184 V HN 0.360 nan 8.190 nan 0.000 0.475 185 D N 0.861 121.416 120.400 0.258 0.000 2.137 185 D HA -0.009 4.620 4.640 -0.019 0.000 0.202 185 D C 2.046 178.512 176.300 0.275 0.000 0.970 185 D CA 1.428 55.597 54.000 0.282 0.000 0.837 185 D CB -0.113 40.938 40.800 0.418 0.000 0.981 185 D HN 0.490 nan 8.370 nan 0.000 0.475 186 I N 1.013 121.765 120.570 0.303 0.000 2.208 186 I HA -0.232 3.927 4.170 -0.019 0.000 0.245 186 I C 2.324 178.584 176.117 0.239 0.000 1.097 186 I CA 0.834 62.281 61.300 0.246 0.000 1.363 186 I CB -0.494 37.650 38.000 0.239 0.000 1.051 186 I HN 0.226 nan 8.210 nan 0.000 0.413 187 W N 1.337 122.709 121.300 0.120 0.000 2.335 187 W HA -0.234 4.416 4.660 -0.016 0.000 0.311 187 W C 2.485 179.095 176.519 0.151 0.000 1.213 187 W CA 1.945 59.360 57.345 0.117 0.000 1.274 187 W CB -0.574 28.942 29.460 0.094 0.000 1.148 187 W HN 0.114 nan 8.180 nan 0.000 0.498 188 S N 1.247 117.197 115.700 0.416 0.000 2.368 188 S HA -0.225 4.234 4.470 -0.019 0.000 0.225 188 S C 1.715 176.417 174.600 0.169 0.000 1.030 188 S CA 1.531 59.930 58.200 0.332 0.000 0.999 188 S CB -0.876 62.477 63.200 0.255 0.000 0.844 188 S HN 0.231 nan 8.310 nan 0.000 0.459 189 L N 2.206 123.502 121.223 0.121 0.000 2.083 189 L HA 0.043 4.372 4.340 -0.019 0.000 0.209 189 L C 2.251 179.181 176.870 0.099 0.000 1.083 189 L CA 1.856 56.746 54.840 0.082 0.000 0.752 189 L CB -1.446 40.659 42.059 0.076 0.000 0.899 189 L HN 0.305 nan 8.230 nan 0.000 0.433 190 G N -1.137 107.693 108.800 0.049 0.000 2.476 190 G HA2 -0.309 3.640 3.960 -0.019 0.000 0.218 190 G HA3 -0.309 3.640 3.960 -0.019 0.000 0.218 190 G C 1.590 176.447 174.900 -0.072 0.000 1.164 190 G CA 1.153 46.239 45.100 -0.024 0.000 0.768 190 G HN 0.537 nan 8.290 nan 0.000 0.560 191 C N 0.203 119.440 119.300 -0.105 0.000 2.435 191 C HA 0.152 4.601 4.460 -0.019 0.000 0.279 191 C C 2.818 177.866 174.990 0.097 0.000 1.321 191 C CA 0.200 59.181 59.018 -0.060 0.000 1.752 191 C CB -0.929 26.882 27.740 0.118 0.000 1.959 191 C HN 0.459 nan 8.230 nan 0.000 0.500 192 I N 0.130 120.813 120.570 0.188 0.000 2.286 192 I HA -0.152 4.007 4.170 -0.019 0.000 0.245 192 I C 2.455 178.681 176.117 0.183 0.000 1.104 192 I CA 1.324 62.730 61.300 0.178 0.000 1.397 192 I CB -0.547 37.487 38.000 0.057 0.000 1.072 192 I HN 0.241 nan 8.210 nan 0.000 0.417 193 F N 2.433 122.384 119.950 0.002 0.000 2.091 193 F HA -0.282 4.233 4.527 -0.019 0.000 0.299 193 F C 2.434 178.201 175.800 -0.054 0.000 1.103 193 F CA 1.364 59.365 58.000 0.002 0.000 1.228 193 F CB -0.842 38.150 39.000 -0.013 0.000 0.984 193 F HN 0.030 nan 8.300 nan 0.000 0.477 194 A N 0.018 122.693 122.820 -0.241 0.000 1.865 194 A HA -0.263 4.046 4.320 -0.019 0.000 0.217 194 A C 2.291 179.713 177.584 -0.269 0.000 1.191 194 A CA 1.829 53.605 52.037 -0.434 0.000 0.623 194 A CB -1.216 17.503 19.000 -0.468 0.000 0.826 194 A HN 0.553 nan 8.150 nan 0.000 0.444 195 E N -0.779 119.341 120.200 -0.134 0.000 2.097 195 E HA -0.226 4.113 4.350 -0.019 0.000 0.196 195 E C 2.109 178.690 176.600 -0.031 0.000 1.000 195 E CA 1.586 57.947 56.400 -0.065 0.000 0.804 195 E CB -0.200 29.538 29.700 0.063 0.000 0.740 195 E HN 0.669 nan 8.360 nan 0.000 0.454 196 M N -0.225 119.392 119.600 0.028 0.000 2.086 196 M HA -0.188 4.281 4.480 -0.019 0.000 0.261 196 M C 2.352 178.653 176.300 0.001 0.000 1.067 196 M CA 1.179 56.520 55.300 0.069 0.000 1.116 196 M CB -0.191 32.523 32.600 0.191 0.000 1.348 196 M HN 0.097 nan 8.290 nan 0.000 0.407 197 V N 0.260 120.131 119.914 -0.072 0.000 2.295 197 V HA -0.247 3.862 4.120 -0.019 0.000 0.246 197 V C 2.548 178.564 176.094 -0.132 0.000 1.049 197 V CA 2.417 64.641 62.300 -0.127 0.000 1.024 197 V CB -1.233 30.413 31.823 -0.294 0.000 0.648 197 V HN 0.657 nan 8.190 nan 0.000 0.447 198 T N -3.209 111.245 114.554 -0.166 0.000 3.057 198 T HA 0.052 4.391 4.350 -0.019 0.000 0.254 198 T C 0.992 175.622 174.700 -0.116 0.000 1.094 198 T CA 0.164 62.172 62.100 -0.154 0.000 1.088 198 T CB -0.123 68.623 68.868 -0.203 0.000 0.934 198 T HN 0.488 nan 8.240 nan 0.000 0.497 199 R N 0.620 121.064 120.500 -0.094 0.000 3.532 199 R HA -0.103 4.226 4.340 -0.019 0.000 0.284 199 R C -0.632 175.624 176.300 -0.074 0.000 1.140 199 R CA 0.391 56.450 56.100 -0.068 0.000 0.768 199 R CB -1.836 28.425 30.300 -0.066 0.000 1.252 199 R HN 0.527 nan 8.270 nan 0.000 0.454 200 R N -0.806 119.634 120.500 -0.099 0.000 2.629 200 R HA 0.505 4.834 4.340 -0.019 0.000 0.266 200 R C -0.943 175.255 176.300 -0.169 0.000 1.051 200 R CA -0.338 55.686 56.100 -0.126 0.000 0.895 200 R CB 1.632 31.836 30.300 -0.160 0.000 1.246 200 R HN 0.171 nan 8.270 nan 0.000 0.459 201 A N 2.331 125.028 122.820 -0.205 0.000 2.488 201 A HA 0.085 4.394 4.320 -0.019 0.000 0.249 201 A C 1.070 178.387 177.584 -0.446 0.000 1.083 201 A CA -0.207 51.652 52.037 -0.296 0.000 0.768 201 A CB 0.244 18.925 19.000 -0.532 0.000 1.017 201 A HN 0.706 nan 8.150 nan 0.000 0.496 202 L N 2.594 123.514 121.223 -0.505 0.000 1.994 202 L HA 0.041 4.370 4.340 -0.019 0.000 0.208 202 L C 0.173 176.456 176.870 -0.978 0.000 1.071 202 L CA 2.015 56.360 54.840 -0.826 0.000 0.745 202 L CB -0.381 41.066 42.059 -1.020 0.000 0.892 202 L HN 0.620 nan 8.230 nan 0.000 0.431 203 F N 0.885 120.618 119.950 -0.363 0.000 2.564 203 F HA 0.387 4.905 4.527 -0.016 0.000 0.361 203 F C -2.117 173.291 175.800 -0.653 0.000 1.161 203 F CA -2.765 55.014 58.000 -0.369 0.000 1.198 203 F CB 0.299 39.195 39.000 -0.174 0.000 1.424 203 F HN 0.023 nan 8.300 nan 0.000 0.517 204 P HA 0.150 nan 4.420 nan 0.000 0.231 204 P C 0.432 177.298 177.300 -0.724 0.000 1.811 204 P CA 0.219 62.356 63.100 -1.606 0.000 1.051 204 P CB 0.480 31.346 31.700 -1.389 0.000 1.951 205 G N 2.427 111.016 108.800 -0.351 0.000 2.370 205 G HA2 0.180 4.129 3.960 -0.019 0.000 0.272 205 G HA3 0.180 4.129 3.960 -0.019 0.000 0.272 205 G C 0.599 175.609 174.900 0.184 0.000 1.208 205 G CA -0.463 44.622 45.100 -0.024 0.000 0.856 205 G HN 0.275 nan 8.290 nan 0.000 0.500 206 D N -0.390 120.070 120.400 0.099 0.000 2.328 206 D HA 0.093 4.722 4.640 -0.019 0.000 0.221 206 D C 0.858 177.187 176.300 0.048 0.000 1.072 206 D CA 0.288 54.357 54.000 0.116 0.000 0.850 206 D CB 0.171 41.016 40.800 0.074 0.000 0.922 206 D HN 0.438 nan 8.370 nan 0.000 0.516 207 S N -1.978 113.729 115.700 0.012 0.000 2.595 207 S HA 0.229 4.688 4.470 -0.019 0.000 0.270 207 S C 0.457 175.013 174.600 -0.074 0.000 1.145 207 S CA -0.905 57.275 58.200 -0.033 0.000 0.825 207 S CB 1.308 64.475 63.200 -0.055 0.000 1.107 207 S HN -0.119 nan 8.310 nan 0.000 0.461 208 E N 0.513 120.660 120.200 -0.088 0.000 2.038 208 E HA -0.141 4.198 4.350 -0.019 0.000 0.195 208 E C 1.595 178.061 176.600 -0.225 0.000 1.000 208 E CA 1.593 57.922 56.400 -0.119 0.000 0.803 208 E CB -0.190 29.454 29.700 -0.093 0.000 0.750 208 E HN 0.623 nan 8.360 nan 0.000 0.448 209 I N 1.147 121.542 120.570 -0.291 0.000 2.315 209 I HA -0.241 3.918 4.170 -0.019 0.000 0.248 209 I C 2.096 177.803 176.117 -0.683 0.000 1.117 209 I CA 1.365 62.327 61.300 -0.564 0.000 1.404 209 I CB -0.039 37.617 38.000 -0.573 0.000 1.071 209 I HN 0.050 nan 8.210 nan 0.000 0.419 210 D N 0.162 120.337 120.400 -0.376 0.000 2.144 210 D HA -0.298 4.331 4.640 -0.019 0.000 0.199 210 D C 2.104 178.283 176.300 -0.202 0.000 0.984 210 D CA 1.229 55.089 54.000 -0.233 0.000 0.834 210 D CB 0.055 40.788 40.800 -0.112 0.000 0.955 210 D HN 0.238 nan 8.370 nan 0.000 0.465 211 Q N -0.312 119.374 119.800 -0.191 0.000 2.124 211 Q HA -0.084 4.245 4.340 -0.019 0.000 0.202 211 Q C 1.956 177.798 176.000 -0.262 0.000 0.977 211 Q CA 1.068 56.780 55.803 -0.153 0.000 0.850 211 Q CB -0.520 28.171 28.738 -0.077 0.000 0.901 211 Q HN 0.394 nan 8.270 nan 0.000 0.429 212 L N -0.737 120.260 121.223 -0.377 0.000 2.056 212 L HA -0.039 4.290 4.340 -0.019 0.000 0.207 212 L C 1.767 178.206 176.870 -0.718 0.000 1.078 212 L CA 1.525 56.008 54.840 -0.594 0.000 0.749 212 L CB -0.558 41.094 42.059 -0.678 0.000 0.901 212 L HN 0.227 nan 8.230 nan 0.000 0.433 213 F N 0.022 119.582 119.950 -0.651 0.000 2.234 213 F HA -0.064 4.449 4.527 -0.023 0.000 0.299 213 F C 2.605 178.127 175.800 -0.464 0.000 1.087 213 F CA 0.838 58.550 58.000 -0.480 0.000 1.340 213 F CB -0.994 37.893 39.000 -0.189 0.000 1.031 213 F HN 0.117 nan 8.300 nan 0.000 0.500 214 R N 0.230 120.622 120.500 -0.179 0.000 2.066 214 R HA -0.126 4.203 4.340 -0.019 0.000 0.232 214 R C 2.297 178.482 176.300 -0.193 0.000 1.131 214 R CA 1.498 57.502 56.100 -0.161 0.000 0.955 214 R CB -0.578 29.690 30.300 -0.053 0.000 0.851 214 R HN 0.227 nan 8.270 nan 0.000 0.432 215 I N 0.270 120.564 120.570 -0.459 0.000 2.151 215 I HA -0.319 3.840 4.170 -0.019 0.000 0.243 215 I C 1.964 178.156 176.117 0.126 0.000 1.080 215 I CA 1.308 62.234 61.300 -0.623 0.000 1.339 215 I CB -0.349 37.391 38.000 -0.432 0.000 1.039 215 I HN 0.056 nan 8.210 nan 0.000 0.409 216 F N 1.385 121.342 119.950 0.012 0.000 2.069 216 F HA -0.184 4.330 4.527 -0.022 0.000 0.298 216 F C 2.726 178.561 175.800 0.058 0.000 1.113 216 F CA 1.352 59.460 58.000 0.179 0.000 1.214 216 F CB -1.285 37.902 39.000 0.312 0.000 0.978 216 F HN 0.008 nan 8.300 nan 0.000 0.474 217 R N -0.752 119.650 120.500 -0.162 0.000 2.139 217 R HA -0.144 4.184 4.340 -0.019 0.000 0.243 217 R C 1.986 178.249 176.300 -0.061 0.000 1.145 217 R CA 1.959 57.786 56.100 -0.454 0.000 0.976 217 R CB -0.838 29.017 30.300 -0.743 0.000 0.866 217 R HN 0.257 nan 8.270 nan 0.000 0.449 218 T N 0.423 115.026 114.554 0.080 0.000 2.953 218 T HA 0.123 4.461 4.350 -0.019 0.000 0.247 218 T C 1.619 176.468 174.700 0.248 0.000 1.029 218 T CA 0.615 62.821 62.100 0.175 0.000 1.144 218 T CB 0.174 69.230 68.868 0.312 0.000 0.870 218 T HN 0.089 nan 8.240 nan 0.000 0.446 219 L N 0.573 121.980 121.223 0.306 0.000 2.567 219 L HA 0.377 4.706 4.340 -0.019 0.000 0.225 219 L C 1.142 178.248 176.870 0.394 0.000 1.119 219 L CA -0.224 54.817 54.840 0.334 0.000 0.871 219 L CB -0.386 41.811 42.059 0.230 0.000 1.036 219 L HN 0.435 nan 8.230 nan 0.000 0.459 220 G N 0.180 109.197 108.800 0.361 0.000 2.705 220 G HA2 -0.194 3.755 3.960 -0.019 0.000 0.686 220 G HA3 -0.194 3.755 3.960 -0.019 0.000 0.686 220 G C -0.267 174.752 174.900 0.198 0.000 1.285 220 G CA -0.838 44.440 45.100 0.298 0.000 0.800 220 G HN -0.062 nan 8.290 nan 0.000 0.611 221 T N 4.784 119.362 114.554 0.040 0.000 2.853 221 T HA 0.473 4.812 4.350 -0.019 0.000 0.298 221 T C -1.139 173.333 174.700 -0.381 0.000 0.978 221 T CA 0.287 62.156 62.100 -0.384 0.000 1.152 221 T CB 1.118 69.834 68.868 -0.253 0.000 0.914 221 T HN 0.661 nan 8.240 nan 0.000 0.539 222 P HA 0.349 nan 4.420 nan 0.000 0.274 222 P C -1.017 176.117 177.300 -0.277 0.000 1.237 222 P CA -0.425 62.347 63.100 -0.547 0.000 0.793 222 P CB 0.868 32.023 31.700 -0.908 0.000 0.977 223 D N -1.137 119.168 120.400 -0.159 0.000 2.752 223 D HA 0.180 4.809 4.640 -0.019 0.000 0.313 223 D C 0.701 176.939 176.300 -0.102 0.000 1.225 223 D CA -0.613 53.301 54.000 -0.142 0.000 0.976 223 D CB 0.073 40.825 40.800 -0.079 0.000 1.443 223 D HN 0.084 nan 8.370 nan 0.000 0.515 224 E N -0.411 119.719 120.200 -0.118 0.000 2.333 224 E HA -0.044 4.294 4.350 -0.019 0.000 0.198 224 E C 1.898 178.493 176.600 -0.009 0.000 1.007 224 E CA 0.476 56.827 56.400 -0.080 0.000 0.845 224 E CB -0.079 29.566 29.700 -0.093 0.000 0.766 224 E HN 0.367 nan 8.360 nan 0.000 0.507 225 V N 0.916 120.829 119.914 -0.002 0.000 2.283 225 V HA -0.184 3.924 4.120 -0.019 0.000 0.243 225 V C 2.544 178.668 176.094 0.050 0.000 1.039 225 V CA 1.762 64.073 62.300 0.019 0.000 1.016 225 V CB -0.536 31.295 31.823 0.014 0.000 0.650 225 V HN 0.232 nan 8.190 nan 0.000 0.449 226 V N -4.823 115.136 119.914 0.075 0.000 3.052 226 V HA 0.080 4.189 4.120 -0.019 0.000 0.254 226 V C 0.795 177.010 176.094 0.201 0.000 1.100 226 V CA 0.415 62.785 62.300 0.117 0.000 1.112 226 V CB -0.009 31.908 31.823 0.157 0.000 0.738 226 V HN 0.572 nan 8.190 nan 0.000 0.469 227 W N 2.369 123.644 121.300 -0.041 0.000 2.387 227 W HA 0.604 5.261 4.660 -0.005 0.000 0.285 227 W C -3.329 173.151 176.519 -0.066 0.000 1.011 227 W CA -3.413 53.911 57.345 -0.036 0.000 1.576 227 W CB 0.926 30.348 29.460 -0.063 0.000 1.540 227 W HN 0.111 nan 8.180 nan 0.000 0.383 228 P HA 0.179 nan 4.420 nan 0.000 0.260 228 P C 0.871 178.167 177.300 -0.006 0.000 1.185 228 P CA 2.420 65.567 63.100 0.077 0.000 0.763 228 P CB 0.633 32.390 31.700 0.095 0.000 0.776 229 G N 2.225 110.945 108.800 -0.134 0.000 2.195 229 G HA2 -0.317 3.632 3.960 -0.019 0.000 0.246 229 G HA3 -0.317 3.632 3.960 -0.019 0.000 0.246 229 G C 1.052 175.709 174.900 -0.404 0.000 0.984 229 G CA 0.143 45.127 45.100 -0.194 0.000 0.633 229 G HN 0.499 nan 8.290 nan 0.000 0.525 230 V N 1.866 121.389 119.914 -0.650 0.000 2.380 230 V HA -0.157 3.952 4.120 -0.019 0.000 0.251 230 V C 3.013 178.595 176.094 -0.853 0.000 1.063 230 V CA 4.008 65.702 62.300 -1.010 0.000 1.055 230 V CB -0.563 30.599 31.823 -1.101 0.000 0.657 230 V HN 1.171 nan 8.190 nan 0.000 0.455 231 T N -1.992 112.061 114.554 -0.835 0.000 3.113 231 T HA -0.054 4.285 4.350 -0.019 0.000 0.263 231 T C 1.447 175.950 174.700 -0.329 0.000 1.143 231 T CA 1.165 62.666 62.100 -0.998 0.000 1.090 231 T CB -0.423 68.055 68.868 -0.651 0.000 0.922 231 T HN 0.734 nan 8.240 nan 0.000 0.521 232 S N -0.149 115.397 115.700 -0.257 0.000 2.557 232 S HA 0.414 4.872 4.470 -0.019 0.000 0.223 232 S C 0.521 175.075 174.600 -0.076 0.000 0.969 232 S CA -0.791 57.343 58.200 -0.111 0.000 0.927 232 S CB -0.524 62.617 63.200 -0.098 0.000 0.806 232 S HN 0.434 nan 8.310 nan 0.000 0.489 233 M N 2.028 121.565 119.600 -0.104 0.000 2.233 233 M HA 0.265 4.734 4.480 -0.019 0.000 0.350 233 M C -1.564 174.749 176.300 0.023 0.000 1.176 233 M CA -1.991 53.278 55.300 -0.052 0.000 1.150 233 M CB 0.370 32.904 32.600 -0.110 0.000 1.530 233 M HN -0.061 nan 8.290 nan 0.000 0.459 234 P HA -0.255 nan 4.420 nan 0.000 0.224 234 P C 0.101 177.422 177.300 0.035 0.000 1.153 234 P CA 1.646 64.760 63.100 0.023 0.000 0.947 234 P CB 0.073 31.784 31.700 0.018 0.000 0.790 235 D N -3.782 116.659 120.400 0.068 0.000 2.368 235 D HA 0.027 4.656 4.640 -0.019 0.000 0.218 235 D C 0.273 176.641 176.300 0.113 0.000 1.112 235 D CA -0.218 53.830 54.000 0.081 0.000 0.834 235 D CB -0.623 40.240 40.800 0.105 0.000 0.953 235 D HN 0.241 nan 8.370 nan 0.000 0.505 236 Y N 2.429 122.724 120.300 -0.007 0.000 2.526 236 Y HA 0.119 4.647 4.550 -0.037 0.000 0.330 236 Y C -0.018 175.664 175.900 -0.363 0.000 1.156 236 Y CA -0.099 57.965 58.100 -0.061 0.000 1.419 236 Y CB 0.492 38.905 38.460 -0.079 0.000 1.250 236 Y HN -0.375 nan 8.280 nan 0.000 0.540 237 K N 8.301 127.599 120.400 -1.836 0.000 2.358 237 K HA 0.277 4.586 4.320 -0.019 0.000 0.260 237 K C -2.258 173.394 176.600 -1.581 0.000 0.956 237 K CA -2.224 53.192 56.287 -1.451 0.000 0.834 237 K CB 1.525 33.286 32.500 -1.231 0.000 1.102 237 K HN 0.404 nan 8.250 nan 0.000 0.431 238 P HA -0.143 nan 4.420 nan 0.000 0.223 238 P C 0.735 177.834 177.300 -0.335 0.000 1.144 238 P CA 1.060 63.908 63.100 -0.421 0.000 0.783 238 P CB 0.275 31.887 31.700 -0.147 0.000 0.771 239 S N -2.450 113.012 115.700 -0.396 0.000 2.701 239 S HA 0.062 4.521 4.470 -0.019 0.000 0.220 239 S C 0.437 174.985 174.600 -0.086 0.000 0.954 239 S CA -0.350 57.726 58.200 -0.207 0.000 0.936 239 S CB -1.112 61.993 63.200 -0.157 0.000 0.777 239 S HN -0.160 nan 8.310 nan 0.000 0.518 240 F N 3.318 123.171 119.950 -0.162 0.000 2.484 240 F HA 0.447 4.974 4.527 0.000 0.000 0.360 240 F C -1.944 173.698 175.800 -0.264 0.000 1.101 240 F CA -2.786 55.152 58.000 -0.102 0.000 1.251 240 F CB -0.438 38.585 39.000 0.039 0.000 1.132 240 F HN 0.055 nan 8.300 nan 0.000 0.570 241 P HA 0.060 nan 4.420 nan 0.000 0.270 241 P C -0.834 176.065 177.300 -0.668 0.000 1.223 241 P CA -0.188 62.500 63.100 -0.688 0.000 0.785 241 P CB 0.536 31.433 31.700 -1.340 0.000 0.923 242 K N 2.086 122.135 120.400 -0.585 0.000 2.389 242 K HA 0.277 4.585 4.320 -0.019 0.000 0.261 242 K C -0.689 175.704 176.600 -0.345 0.000 1.014 242 K CA -0.121 55.960 56.287 -0.344 0.000 0.920 242 K CB 0.855 33.247 32.500 -0.180 0.000 1.149 242 K HN 0.529 nan 8.250 nan 0.000 0.444 243 W N 0.773 122.057 121.300 -0.027 0.000 2.509 243 W HA 0.496 5.147 4.660 -0.014 0.000 0.351 243 W C 0.401 176.933 176.519 0.022 0.000 1.107 243 W CA -0.984 56.364 57.345 0.005 0.000 1.264 243 W CB 1.513 30.993 29.460 0.033 0.000 1.312 243 W HN 0.449 nan 8.180 nan 0.000 0.608 244 A N 2.208 125.199 122.820 0.285 0.000 2.271 244 A HA 0.532 4.840 4.320 -0.019 0.000 0.288 244 A C -0.010 177.690 177.584 0.193 0.000 1.094 244 A CA -0.649 51.498 52.037 0.182 0.000 0.828 244 A CB 0.557 19.637 19.000 0.133 0.000 1.091 244 A HN 0.646 nan 8.150 nan 0.000 0.493 245 R N 0.882 121.479 120.500 0.161 0.000 2.308 245 R HA 0.247 4.576 4.340 -0.019 0.000 0.305 245 R C -0.755 175.629 176.300 0.139 0.000 1.053 245 R CA -0.404 55.798 56.100 0.171 0.000 0.957 245 R CB 0.428 30.826 30.300 0.163 0.000 1.022 245 R HN 0.740 nan 8.270 nan 0.000 0.461 246 Q N 2.608 122.499 119.800 0.151 0.000 2.230 246 Q HA 0.129 4.458 4.340 -0.019 0.000 0.248 246 Q C -0.697 175.400 176.000 0.162 0.000 0.915 246 Q CA -0.462 55.416 55.803 0.124 0.000 0.900 246 Q CB 1.525 30.321 28.738 0.096 0.000 1.229 246 Q HN 0.676 nan 8.270 nan 0.000 0.439 247 D N 1.077 121.551 120.400 0.123 0.000 2.350 247 D HA 0.024 4.653 4.640 -0.019 0.000 0.249 247 D C 0.466 176.910 176.300 0.240 0.000 1.119 247 D CA -0.205 53.877 54.000 0.137 0.000 0.886 247 D CB 0.679 41.519 40.800 0.066 0.000 1.195 247 D HN 0.485 nan 8.370 nan 0.000 0.437 248 F N 0.446 120.366 119.950 -0.051 0.000 2.373 248 F HA -0.252 4.263 4.527 -0.020 0.000 0.300 248 F C 2.740 178.484 175.800 -0.094 0.000 1.080 248 F CA 0.664 58.611 58.000 -0.089 0.000 1.417 248 F CB 0.066 38.999 39.000 -0.111 0.000 1.070 248 F HN 0.383 nan 8.300 nan 0.000 0.546 249 S N 0.427 116.198 115.700 0.118 0.000 2.383 249 S HA -0.297 4.162 4.470 -0.019 0.000 0.229 249 S C 1.804 176.398 174.600 -0.010 0.000 1.030 249 S CA 1.479 59.699 58.200 0.033 0.000 1.002 249 S CB -0.443 62.771 63.200 0.023 0.000 0.829 249 S HN 0.494 nan 8.310 nan 0.000 0.467 250 K N 0.374 120.771 120.400 -0.006 0.000 2.379 250 K HA 0.205 4.514 4.320 -0.019 0.000 0.194 250 K C 1.544 178.084 176.600 -0.100 0.000 1.031 250 K CA 0.443 56.705 56.287 -0.043 0.000 1.037 250 K CB 0.115 32.603 32.500 -0.021 0.000 0.824 250 K HN 0.338 nan 8.250 nan 0.000 0.516 251 V N 0.817 120.648 119.914 -0.138 0.000 2.300 251 V HA -0.081 4.028 4.120 -0.019 0.000 0.241 251 V C 1.215 177.107 176.094 -0.337 0.000 1.034 251 V CA 1.131 63.260 62.300 -0.286 0.000 1.021 251 V CB 0.776 32.306 31.823 -0.488 0.000 0.662 251 V HN 0.268 nan 8.190 nan 0.000 0.458 252 V N -1.311 118.404 119.914 -0.332 0.000 2.622 252 V HA 0.463 4.572 4.120 -0.019 0.000 0.296 252 V C -2.824 173.142 176.094 -0.213 0.000 1.174 252 V CA -2.166 59.938 62.300 -0.327 0.000 1.391 252 V CB -0.362 31.198 31.823 -0.438 0.000 1.553 252 V HN 0.301 nan 8.190 nan 0.000 0.581 253 P HA 0.359 nan 4.420 nan 0.000 0.280 253 P C -2.052 175.180 177.300 -0.113 0.000 1.244 253 P CA -1.294 61.738 63.100 -0.112 0.000 0.784 253 P CB 0.838 32.483 31.700 -0.092 0.000 0.913 254 P HA 0.157 nan 4.420 nan 0.000 0.269 254 P C -0.064 177.203 177.300 -0.056 0.000 1.478 254 P CA -0.340 62.723 63.100 -0.062 0.000 1.045 254 P CB 0.257 31.932 31.700 -0.041 0.000 1.512 255 L N 2.853 124.023 121.223 -0.088 0.000 2.781 255 L HA -0.144 4.185 4.340 -0.019 0.000 0.308 255 L C 0.437 177.282 176.870 -0.041 0.000 1.240 255 L CA 0.670 55.461 54.840 -0.082 0.000 0.873 255 L CB -0.459 41.482 42.059 -0.197 0.000 1.144 255 L HN 0.158 nan 8.230 nan 0.000 0.505 256 D N 2.062 122.470 120.400 0.014 0.000 2.369 256 D HA 0.040 4.669 4.640 -0.019 0.000 0.241 256 D C 0.838 177.138 176.300 -0.000 0.000 1.271 256 D CA 0.045 54.063 54.000 0.031 0.000 0.942 256 D CB 0.378 41.235 40.800 0.094 0.000 1.129 256 D HN 0.635 nan 8.370 nan 0.000 0.476 257 E N -0.406 119.805 120.200 0.018 0.000 2.077 257 E HA -0.207 4.132 4.350 -0.019 0.000 0.193 257 E C 1.213 177.820 176.600 0.012 0.000 0.989 257 E CA 1.511 57.917 56.400 0.011 0.000 0.800 257 E CB -0.304 29.409 29.700 0.022 0.000 0.746 257 E HN 0.477 nan 8.360 nan 0.000 0.452 258 D N -0.615 119.823 120.400 0.064 0.000 2.116 258 D HA -0.163 4.465 4.640 -0.019 0.000 0.193 258 D C 1.833 178.025 176.300 -0.181 0.000 0.998 258 D CA 1.635 55.716 54.000 0.135 0.000 0.836 258 D CB -0.550 40.433 40.800 0.306 0.000 0.951 258 D HN 0.405 nan 8.370 nan 0.000 0.449 259 G N 0.597 109.087 108.800 -0.518 0.000 2.408 259 G HA2 -0.231 3.718 3.960 -0.019 0.000 0.217 259 G HA3 -0.231 3.718 3.960 -0.019 0.000 0.217 259 G C 1.750 176.402 174.900 -0.413 0.000 1.150 259 G CA 0.172 44.645 45.100 -1.045 0.000 0.776 259 G HN 0.206 nan 8.290 nan 0.000 0.542 260 R N 0.726 121.103 120.500 -0.205 0.000 2.081 260 R HA -0.077 4.252 4.340 -0.019 0.000 0.235 260 R C 3.089 179.395 176.300 0.010 0.000 1.131 260 R CA 1.623 57.712 56.100 -0.019 0.000 0.960 260 R CB -0.434 29.891 30.300 0.042 0.000 0.856 260 R HN 0.523 nan 8.270 nan 0.000 0.436 261 S N 1.303 116.983 115.700 -0.033 0.000 2.368 261 S HA -0.137 4.322 4.470 -0.019 0.000 0.224 261 S C 2.055 176.660 174.600 0.008 0.000 1.029 261 S CA 1.028 59.231 58.200 0.005 0.000 0.988 261 S CB -0.295 62.967 63.200 0.105 0.000 0.838 261 S HN 0.261 nan 8.310 nan 0.000 0.462 262 L N 0.956 122.084 121.223 -0.159 0.000 2.083 262 L HA 0.145 4.473 4.340 -0.019 0.000 0.209 262 L C 2.244 179.038 176.870 -0.127 0.000 1.083 262 L CA 1.625 56.239 54.840 -0.375 0.000 0.752 262 L CB -0.987 40.483 42.059 -0.982 0.000 0.899 262 L HN 0.439 nan 8.230 nan 0.000 0.433 263 L N -0.327 120.872 121.223 -0.039 0.000 2.017 263 L HA -0.157 4.172 4.340 -0.019 0.000 0.208 263 L C 2.759 179.692 176.870 0.104 0.000 1.073 263 L CA 2.155 57.039 54.840 0.074 0.000 0.745 263 L CB -0.995 41.071 42.059 0.011 0.000 0.894 263 L HN 0.594 nan 8.230 nan 0.000 0.432 264 S N -1.546 114.246 115.700 0.153 0.000 2.419 264 S HA -0.237 4.222 4.470 -0.019 0.000 0.233 264 S C 1.821 176.155 174.600 -0.443 0.000 1.016 264 S CA 1.220 59.350 58.200 -0.117 0.000 0.974 264 S CB -0.650 62.200 63.200 -0.584 0.000 0.786 264 S HN 0.702 nan 8.310 nan 0.000 0.492 265 Q N -0.240 119.359 119.800 -0.335 0.000 2.432 265 Q HA 0.253 4.581 4.340 -0.019 0.000 0.205 265 Q C 1.806 177.714 176.000 -0.154 0.000 0.945 265 Q CA 0.676 56.249 55.803 -0.383 0.000 0.924 265 Q CB -0.147 28.572 28.738 -0.031 0.000 1.016 265 Q HN 0.659 nan 8.270 nan 0.000 0.503 266 M N -0.466 119.078 119.600 -0.093 0.000 2.501 266 M HA 0.059 4.528 4.480 -0.019 0.000 0.261 266 M C 0.999 177.271 176.300 -0.047 0.000 1.129 266 M CA 0.633 55.930 55.300 -0.005 0.000 1.126 266 M CB 0.628 33.233 32.600 0.008 0.000 1.359 266 M HN 0.088 nan 8.290 nan 0.000 0.471 267 L N -0.430 120.700 121.223 -0.154 0.000 2.872 267 L HA 0.189 4.518 4.340 -0.019 0.000 0.245 267 L C -0.017 176.894 176.870 0.068 0.000 1.211 267 L CA -0.432 54.259 54.840 -0.249 0.000 1.013 267 L CB -0.526 41.324 42.059 -0.348 0.000 1.326 267 L HN 0.150 nan 8.230 nan 0.000 0.525 268 H N -0.813 118.325 119.070 0.113 0.000 2.815 268 H HA 0.010 4.555 4.556 -0.019 0.000 0.350 268 H C 0.532 175.877 175.328 0.027 0.000 1.080 268 H CA 0.310 56.391 56.048 0.054 0.000 1.433 268 H CB 0.916 30.699 29.762 0.036 0.000 1.432 268 H HN 0.022 nan 8.280 nan 0.000 0.592 269 Y N 0.428 120.772 120.300 0.073 0.000 2.133 269 Y HA -0.177 4.365 4.550 -0.013 0.000 0.287 269 Y C 1.467 176.680 175.900 -1.145 0.000 1.134 269 Y CA 1.392 59.240 58.100 -0.420 0.000 1.133 269 Y CB 0.010 38.339 38.460 -0.219 0.000 0.987 269 Y HN 0.562 nan 8.280 nan 0.000 0.502 270 D N 0.897 120.869 120.400 -0.713 0.000 2.349 270 D HA 0.012 4.641 4.640 -0.019 0.000 0.266 270 D C -1.977 174.134 176.300 -0.315 0.000 1.293 270 D CA -1.663 51.872 54.000 -0.776 0.000 0.926 270 D CB 1.122 41.759 40.800 -0.271 0.000 1.090 270 D HN 0.056 nan 8.370 nan 0.000 0.502 271 P HA -0.159 nan 4.420 nan 0.000 0.217 271 P C 0.872 178.194 177.300 0.036 0.000 1.151 271 P CA 1.003 64.088 63.100 -0.026 0.000 0.849 271 P CB 0.245 31.981 31.700 0.060 0.000 0.787 272 N N -1.340 117.381 118.700 0.036 0.000 2.494 272 N HA -0.059 4.670 4.740 -0.019 0.000 0.182 272 N C 1.306 176.838 175.510 0.037 0.000 1.076 272 N CA 0.766 53.848 53.050 0.052 0.000 0.908 272 N CB 0.014 38.539 38.487 0.064 0.000 0.967 272 N HN 0.224 nan 8.380 nan 0.000 0.449 273 K N 0.621 121.025 120.400 0.008 0.000 2.354 273 K HA 0.101 4.410 4.320 -0.019 0.000 0.194 273 K C 0.698 177.375 176.600 0.128 0.000 1.045 273 K CA -0.154 56.126 56.287 -0.013 0.000 1.026 273 K CB 0.613 33.006 32.500 -0.179 0.000 0.866 273 K HN 0.083 nan 8.250 nan 0.000 0.530 274 R N 1.844 122.439 120.500 0.158 0.000 2.489 274 R HA 0.115 4.443 4.340 -0.019 0.000 0.287 274 R C 0.142 176.558 176.300 0.193 0.000 1.053 274 R CA -0.057 56.182 56.100 0.232 0.000 1.036 274 R CB 0.222 30.643 30.300 0.202 0.000 0.966 274 R HN 0.051 nan 8.270 nan 0.000 0.432 275 I N 3.401 124.091 120.570 0.200 0.000 2.752 275 I HA -0.086 4.073 4.170 -0.019 0.000 0.287 275 I C 0.335 176.551 176.117 0.164 0.000 1.188 275 I CA 0.496 61.900 61.300 0.173 0.000 1.427 275 I CB 0.761 38.863 38.000 0.170 0.000 1.365 275 I HN 0.813 nan 8.210 nan 0.000 0.585 276 S N 5.738 121.530 115.700 0.154 0.000 2.617 276 S HA 0.401 4.860 4.470 -0.019 0.000 0.269 276 S C 0.979 175.676 174.600 0.161 0.000 1.292 276 S CA -0.201 58.095 58.200 0.159 0.000 1.010 276 S CB 1.710 64.990 63.200 0.134 0.000 0.944 276 S HN 0.794 nan 8.310 nan 0.000 0.536 277 A N 1.511 124.434 122.820 0.172 0.000 1.933 277 A HA -0.055 4.254 4.320 -0.019 0.000 0.218 277 A C 2.104 179.733 177.584 0.074 0.000 1.175 277 A CA 1.822 53.924 52.037 0.109 0.000 0.628 277 A CB -0.944 18.091 19.000 0.058 0.000 0.814 277 A HN 0.826 nan 8.150 nan 0.000 0.444 278 K N 0.144 120.593 120.400 0.082 0.000 2.057 278 K HA 0.014 4.323 4.320 -0.019 0.000 0.207 278 K C 1.974 178.633 176.600 0.097 0.000 1.049 278 K CA 1.586 57.912 56.287 0.066 0.000 0.931 278 K CB -0.519 32.020 32.500 0.065 0.000 0.714 278 K HN 0.354 nan 8.250 nan 0.000 0.440 279 A N 0.170 123.064 122.820 0.123 0.000 1.929 279 A HA 0.061 4.370 4.320 -0.019 0.000 0.216 279 A C 2.306 180.016 177.584 0.210 0.000 1.176 279 A CA 1.608 53.734 52.037 0.148 0.000 0.628 279 A CB -0.874 18.210 19.000 0.140 0.000 0.816 279 A HN 0.353 nan 8.150 nan 0.000 0.444 280 A N 0.061 123.015 122.820 0.223 0.000 1.940 280 A HA -0.090 4.219 4.320 -0.019 0.000 0.219 280 A C 2.036 179.893 177.584 0.454 0.000 1.176 280 A CA 1.490 53.722 52.037 0.325 0.000 0.631 280 A CB -0.658 18.498 19.000 0.259 0.000 0.814 280 A HN 0.488 nan 8.150 nan 0.000 0.446 281 L N -1.227 120.146 121.223 0.249 0.000 2.353 281 L HA -0.144 4.185 4.340 -0.019 0.000 0.220 281 L C 2.591 179.691 176.870 0.384 0.000 1.133 281 L CA 0.790 55.752 54.840 0.203 0.000 0.798 281 L CB -0.333 41.734 42.059 0.012 0.000 0.922 281 L HN 0.455 nan 8.230 nan 0.000 0.445 282 A N -2.413 120.610 122.820 0.338 0.000 2.308 282 A HA -0.016 4.293 4.320 -0.019 0.000 0.217 282 A C 0.901 178.674 177.584 0.314 0.000 1.216 282 A CA -0.187 52.018 52.037 0.280 0.000 0.864 282 A CB -0.389 18.718 19.000 0.179 0.000 0.902 282 A HN 0.276 nan 8.150 nan 0.000 0.499 283 H N 0.917 120.181 119.070 0.323 0.000 2.848 283 H HA 0.099 4.644 4.556 -0.019 0.000 0.341 283 H C -1.722 173.705 175.328 0.165 0.000 1.060 283 H CA -1.290 54.889 56.048 0.219 0.000 1.444 283 H CB 1.119 30.997 29.762 0.192 0.000 1.446 283 H HN 0.001 nan 8.280 nan 0.000 0.583 284 P HA -0.229 nan 4.420 nan 0.000 0.218 284 P C 1.460 178.896 177.300 0.227 0.000 1.150 284 P CA 1.124 64.310 63.100 0.144 0.000 0.841 284 P CB -0.179 31.528 31.700 0.013 0.000 0.784 285 F N -0.488 119.555 119.950 0.155 0.000 2.147 285 F HA -0.184 4.332 4.527 -0.018 0.000 0.301 285 F C 1.458 177.042 175.800 -0.360 0.000 1.084 285 F CA 1.398 59.254 58.000 -0.240 0.000 1.268 285 F CB -0.841 37.779 39.000 -0.635 0.000 1.009 285 F HN -0.164 nan 8.300 nan 0.000 0.486 286 F N 0.191 120.154 119.950 0.023 0.000 2.731 286 F HA 0.087 4.603 4.527 -0.019 0.000 0.304 286 F C 2.235 177.904 175.800 -0.219 0.000 1.133 286 F CA 0.071 57.932 58.000 -0.231 0.000 1.380 286 F CB -1.152 37.743 39.000 -0.174 0.000 1.079 286 F HN 0.091 nan 8.300 nan 0.000 0.550 287 Q N 1.722 121.516 119.800 -0.010 0.000 2.096 287 Q HA -0.211 4.118 4.340 -0.019 0.000 0.204 287 Q C 0.744 176.701 176.000 -0.073 0.000 0.982 287 Q CA 2.138 57.930 55.803 -0.018 0.000 0.850 287 Q CB -0.246 28.492 28.738 -0.001 0.000 0.901 287 Q HN 0.504 nan 8.270 nan 0.000 0.422 288 D N 0.150 120.479 120.400 -0.118 0.000 2.643 288 D HA 0.062 4.691 4.640 -0.019 0.000 0.244 288 D C 0.091 176.288 176.300 -0.172 0.000 1.257 288 D CA -0.397 53.528 54.000 -0.125 0.000 0.831 288 D CB -0.220 40.516 40.800 -0.106 0.000 1.043 288 D HN 0.012 nan 8.370 nan 0.000 0.488 289 V N 1.308 121.088 119.914 -0.222 0.000 2.715 289 V HA 0.453 4.562 4.120 -0.019 0.000 0.299 289 V C 0.388 176.354 176.094 -0.213 0.000 1.054 289 V CA 0.645 62.788 62.300 -0.262 0.000 1.077 289 V CB 1.006 32.577 31.823 -0.421 0.000 0.972 289 V HN 0.605 nan 8.190 nan 0.000 0.484 290 T N 3.145 117.608 114.554 -0.152 0.000 2.693 290 T HA 0.502 4.841 4.350 -0.019 0.000 0.278 290 T C -0.575 174.092 174.700 -0.056 0.000 0.994 290 T CA -0.825 61.217 62.100 -0.096 0.000 1.033 290 T CB 1.599 70.422 68.868 -0.075 0.000 1.342 290 T HN 0.644 nan 8.240 nan 0.000 0.538 291 K N 1.899 122.280 120.400 -0.031 0.000 2.687 291 K HA 0.446 4.755 4.320 -0.019 0.000 0.197 291 K C -2.716 173.876 176.600 -0.014 0.000 1.049 291 K CA -1.603 54.681 56.287 -0.004 0.000 1.030 291 K CB 0.525 33.038 32.500 0.022 0.000 1.261 291 K HN 0.425 nan 8.250 nan 0.000 0.565 292 P HA 0.087 nan 4.420 nan 0.000 0.274 292 P C -0.827 176.460 177.300 -0.023 0.000 1.246 292 P CA -0.718 62.361 63.100 -0.036 0.000 0.795 292 P CB 0.861 32.526 31.700 -0.058 0.000 1.006 293 V N -1.357 118.552 119.914 -0.007 0.000 2.532 293 V HA 0.653 4.762 4.120 -0.019 0.000 0.295 293 V C -2.072 174.041 176.094 0.032 0.000 1.041 293 V CA -2.030 60.277 62.300 0.012 0.000 0.926 293 V CB 0.891 32.721 31.823 0.011 0.000 0.992 293 V HN 0.513 nan 8.190 nan 0.000 0.457 294 P HA 0.296 nan 4.420 nan 0.000 0.278 294 P C -0.988 176.430 177.300 0.196 0.000 1.258 294 P CA -0.367 62.801 63.100 0.114 0.000 0.811 294 P CB 0.855 32.532 31.700 -0.039 0.000 1.063 295 H N 1.645 120.820 119.070 0.175 0.000 2.746 295 H HA 0.354 4.899 4.556 -0.019 0.000 0.269 295 H C -0.531 174.918 175.328 0.203 0.000 1.248 295 H CA -0.603 55.530 56.048 0.142 0.000 1.258 295 H CB -0.054 29.781 29.762 0.121 0.000 1.441 295 H HN 0.230 nan 8.280 nan 0.000 0.508 296 L N 5.501 126.843 121.223 0.199 0.000 2.276 296 L HA 0.325 4.653 4.340 -0.019 0.000 0.286 296 L C 0.352 177.238 176.870 0.026 0.000 1.061 296 L CA -0.407 54.492 54.840 0.099 0.000 0.807 296 L CB 1.388 43.471 42.059 0.040 0.000 1.177 296 L HN 0.533 nan 8.230 nan 0.000 0.429 297 R N 4.845 125.343 120.500 -0.004 0.000 2.215 297 R HA 0.608 4.936 4.340 -0.019 0.000 0.336 297 R C -1.086 175.238 176.300 0.040 0.000 0.996 297 R CA -0.428 55.660 56.100 -0.020 0.000 0.847 297 R CB 0.644 30.905 30.300 -0.066 0.000 1.127 297 R HN 0.601 nan 8.270 nan 0.000 0.465 298 L N 0.000 121.253 121.223 0.050 0.000 2.949 298 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 298 L CA 0.000 54.893 54.840 0.089 0.000 0.813 298 L CB 0.000 42.119 42.059 0.100 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502