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 2j51_1_A DATA FIRST_RESID 21 DATA SEQUENCE YEHVTRDLNP EDFWEIIGEL GDGAFGKVYK AQNKETSVLA AAKVIDTKSE DATA SEQUENCE EELEDYMVEI DILASCDHPN IVKLLDAFYY ENNLWILIEF CAGGAVDAVM DATA SEQUENCE LELERPLTES QIQVVCKQTL DALNYLHDNK IIHRDLKAGN ILFTLDGDIK DATA SEQUENCE LADFGVSAKN TRTIQRRDSF IGTPYWMAPE VVMCETSKDR PYDYKADVWS DATA SEQUENCE LGITLIEMAE IEPPHHELNP MRVLLKIAKS EPPTLAQPSR WSSNFKDFLK DATA SEQUENCE KCLEKNVDAR WTTSQLLQHP FVTVDSNKPI RELIAEAK 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.828 175.900 -0.120 0.000 1.272 21 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 21 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 22 E N 0.451 120.631 120.200 -0.032 0.000 2.172 22 E HA -0.264 4.090 4.350 0.005 0.000 0.213 22 E C 0.698 177.005 176.600 -0.488 0.000 1.051 22 E CA 2.702 58.870 56.400 -0.386 0.000 0.860 22 E CB -0.871 28.403 29.700 -0.711 0.000 0.755 22 E HN 0.642 nan 8.360 nan 0.000 0.462 23 H N -2.576 116.530 119.070 0.060 0.000 3.078 23 H HA 0.432 4.991 4.556 0.006 0.000 0.263 23 H C -0.510 174.807 175.328 -0.018 0.000 1.177 23 H CA 0.135 56.188 56.048 0.008 0.000 1.128 23 H CB 0.625 30.389 29.762 0.002 0.000 1.623 23 H HN 0.259 nan 8.280 nan 0.000 0.592 24 V N 2.331 122.300 119.914 0.092 0.000 2.384 24 V HA 0.186 4.310 4.120 0.005 0.000 0.287 24 V C 0.484 176.588 176.094 0.016 0.000 1.020 24 V CA -0.563 61.774 62.300 0.062 0.000 0.850 24 V CB 1.926 33.840 31.823 0.152 0.000 0.987 24 V HN 0.157 nan 8.190 nan 0.000 0.436 25 T N 6.041 120.526 114.554 -0.115 0.000 2.907 25 T HA 0.455 4.808 4.350 0.005 0.000 0.298 25 T C 0.125 174.889 174.700 0.107 0.000 1.017 25 T CA -0.249 61.786 62.100 -0.110 0.000 1.118 25 T CB 0.478 69.092 68.868 -0.423 0.000 0.948 25 T HN 0.563 nan 8.240 nan 0.000 0.531 26 R N 1.611 122.193 120.500 0.138 0.000 2.732 26 R HA 0.417 4.760 4.340 0.005 0.000 0.278 26 R C -0.241 176.178 176.300 0.198 0.000 0.976 26 R CA -0.821 55.407 56.100 0.213 0.000 0.963 26 R CB 1.014 31.424 30.300 0.185 0.000 1.150 26 R HN 0.652 nan 8.270 nan 0.000 0.478 27 D N 0.259 120.800 120.400 0.235 0.000 3.006 27 D HA -0.159 4.484 4.640 0.005 0.000 0.205 27 D C -0.658 175.772 176.300 0.217 0.000 1.075 27 D CA 1.173 55.301 54.000 0.213 0.000 1.000 27 D CB -0.757 40.130 40.800 0.145 0.000 1.097 27 D HN 0.306 nan 8.370 nan 0.000 0.426 28 L N 0.490 121.840 121.223 0.212 0.000 2.362 28 L HA 0.394 4.737 4.340 0.005 0.000 0.271 28 L C 0.537 177.220 176.870 -0.311 0.000 1.002 28 L CA -0.861 54.045 54.840 0.111 0.000 0.818 28 L CB 1.868 44.103 42.059 0.294 0.000 1.298 28 L HN -0.187 nan 8.230 nan 0.000 0.420 29 N N 4.034 122.359 118.700 -0.625 0.000 2.401 29 N HA 0.178 4.921 4.740 0.005 0.000 0.255 29 N C -1.731 173.230 175.510 -0.915 0.000 1.110 29 N CA -1.988 50.279 53.050 -1.304 0.000 0.949 29 N CB 1.338 39.275 38.487 -0.918 0.000 1.110 29 N HN 0.277 nan 8.380 nan 0.000 0.490 30 P HA -0.164 nan 4.420 nan 0.000 0.217 30 P C 0.217 177.030 177.300 -0.811 0.000 1.148 30 P CA 1.381 63.467 63.100 -1.690 0.000 0.828 30 P CB 0.371 30.727 31.700 -2.240 0.000 0.783 31 E N -0.743 119.018 120.200 -0.733 0.000 2.511 31 E HA -0.070 4.284 4.350 0.005 0.000 0.196 31 E C 0.762 177.206 176.600 -0.260 0.000 1.066 31 E CA 0.163 56.344 56.400 -0.364 0.000 0.871 31 E CB -0.287 29.253 29.700 -0.268 0.000 0.863 31 E HN 0.295 nan 8.360 nan 0.000 0.520 32 D N -0.730 119.488 120.400 -0.303 0.000 2.349 32 D HA -0.010 4.634 4.640 0.005 0.000 0.215 32 D C 0.748 176.725 176.300 -0.539 0.000 1.016 32 D CA 0.588 54.367 54.000 -0.368 0.000 0.870 32 D CB 0.213 40.767 40.800 -0.410 0.000 0.917 32 D HN 0.201 nan 8.370 nan 0.000 0.524 33 F N -1.730 118.039 119.950 -0.303 0.000 2.667 33 F HA 0.254 4.784 4.527 0.006 0.000 0.288 33 F C 0.202 175.679 175.800 -0.539 0.000 1.086 33 F CA -0.342 57.438 58.000 -0.368 0.000 1.297 33 F CB 0.386 39.226 39.000 -0.266 0.000 1.059 33 F HN -0.185 nan 8.300 nan 0.000 0.624 34 W N 1.322 122.618 121.300 -0.007 0.000 2.656 34 W HA 0.471 5.134 4.660 0.006 0.000 0.327 34 W C -0.366 176.127 176.519 -0.044 0.000 1.041 34 W CA -0.744 56.599 57.345 -0.002 0.000 1.229 34 W CB 1.034 30.512 29.460 0.030 0.000 1.397 34 W HN -0.323 nan 8.180 nan 0.000 0.479 35 E N 3.602 123.916 120.200 0.191 0.000 2.134 35 E HA 0.345 4.699 4.350 0.005 0.000 0.278 35 E C -0.422 176.261 176.600 0.138 0.000 0.959 35 E CA -0.617 55.845 56.400 0.104 0.000 0.783 35 E CB 0.900 30.621 29.700 0.035 0.000 1.095 35 E HN 0.438 nan 8.360 nan 0.000 0.399 36 I N 6.385 127.016 120.570 0.102 0.000 2.587 36 I HA -0.069 4.105 4.170 0.005 0.000 0.284 36 I C 1.209 177.360 176.117 0.058 0.000 1.134 36 I CA 0.368 61.711 61.300 0.072 0.000 1.410 36 I CB 0.496 38.462 38.000 -0.057 0.000 1.392 36 I HN 0.693 nan 8.210 nan 0.000 0.545 37 I N 5.098 125.709 120.570 0.068 0.000 3.035 37 I HA 0.204 4.377 4.170 0.005 0.000 0.271 37 I C 1.189 177.344 176.117 0.064 0.000 1.190 37 I CA 0.323 61.650 61.300 0.046 0.000 1.472 37 I CB 0.026 38.034 38.000 0.013 0.000 1.116 37 I HN 0.800 nan 8.210 nan 0.000 0.443 38 G N 0.502 109.368 108.800 0.111 0.000 2.323 38 G HA2 0.205 4.168 3.960 0.005 0.000 0.291 38 G HA3 0.205 4.168 3.960 0.005 0.000 0.291 38 G C -1.622 173.399 174.900 0.201 0.000 1.278 38 G CA -0.724 44.455 45.100 0.132 0.000 0.860 38 G HN 0.033 nan 8.290 nan 0.000 0.504 39 E N -0.067 120.206 120.200 0.122 0.000 2.183 39 E HA 0.530 4.883 4.350 0.005 0.000 0.271 39 E C 0.551 177.160 176.600 0.015 0.000 0.919 39 E CA -0.672 55.744 56.400 0.027 0.000 0.781 39 E CB 2.375 32.051 29.700 -0.040 0.000 1.140 39 E HN 0.325 nan 8.360 nan 0.000 0.402 40 L N 1.064 122.281 121.223 -0.010 0.000 2.316 40 L HA 0.311 4.654 4.340 0.005 0.000 0.207 40 L C 1.054 177.913 176.870 -0.018 0.000 1.070 40 L CA 0.332 55.191 54.840 0.032 0.000 0.820 40 L CB 0.260 42.371 42.059 0.087 0.000 0.992 40 L HN 0.611 nan 8.230 nan 0.000 0.466 41 G N -1.028 107.723 108.800 -0.082 0.000 2.561 41 G HA2 0.402 4.366 3.960 0.005 0.000 0.310 41 G HA3 0.402 4.366 3.960 0.005 0.000 0.310 41 G C -2.253 172.563 174.900 -0.139 0.000 1.292 41 G CA -0.234 44.814 45.100 -0.086 0.000 0.811 41 G HN -0.027 nan 8.290 nan 0.000 0.482 42 D N -1.871 118.463 120.400 -0.109 0.000 2.871 42 D HA 0.573 5.216 4.640 0.005 0.000 0.209 42 D C 0.040 176.293 176.300 -0.078 0.000 1.292 42 D CA 0.504 54.436 54.000 -0.114 0.000 0.869 42 D CB 1.303 42.044 40.800 -0.097 0.000 1.663 42 D HN 0.937 nan 8.370 nan 0.000 0.557 43 G N 0.767 109.521 108.800 -0.077 0.000 2.782 43 G HA2 0.552 4.516 3.960 0.005 0.000 0.304 43 G HA3 0.552 4.516 3.960 0.005 0.000 0.304 43 G C 0.541 175.417 174.900 -0.041 0.000 1.315 43 G CA -0.163 44.907 45.100 -0.050 0.000 0.791 43 G HN 0.635 nan 8.290 nan 0.000 0.519 44 A N -1.365 121.441 122.820 -0.023 0.000 1.978 44 A HA 0.253 4.576 4.320 0.005 0.000 0.220 44 A C 2.276 179.856 177.584 -0.006 0.000 1.170 44 A CA 2.873 54.905 52.037 -0.009 0.000 0.636 44 A CB -0.983 18.020 19.000 0.004 0.000 0.810 44 A HN 1.734 nan 8.150 nan 0.000 0.448 45 F N -0.804 119.135 119.950 -0.017 0.000 2.773 45 F HA 0.456 4.986 4.527 0.005 0.000 0.304 45 F C 1.408 177.168 175.800 -0.067 0.000 1.129 45 F CA 0.717 58.700 58.000 -0.028 0.000 1.378 45 F CB -1.107 37.873 39.000 -0.033 0.000 1.095 45 F HN 1.105 nan 8.300 nan 0.000 0.565 46 G N -1.114 107.644 108.800 -0.070 0.000 2.352 46 G HA2 0.457 4.420 3.960 0.005 0.000 0.324 46 G HA3 0.457 4.420 3.960 0.005 0.000 0.324 46 G C -0.274 174.538 174.900 -0.148 0.000 1.249 46 G CA 0.036 45.079 45.100 -0.095 0.000 1.053 46 G HN 1.500 nan 8.290 nan 0.000 0.492 47 K N -0.905 119.364 120.400 -0.217 0.000 2.154 47 K HA 0.802 5.125 4.320 0.005 0.000 0.264 47 K C 0.139 176.440 176.600 -0.498 0.000 1.008 47 K CA 0.164 56.220 56.287 -0.385 0.000 0.937 47 K CB 1.479 33.656 32.500 -0.538 0.000 1.002 47 K HN 1.756 nan 8.250 nan 0.000 0.469 48 V N 2.537 122.170 119.914 -0.469 0.000 2.459 48 V HA 0.482 4.605 4.120 0.005 0.000 0.295 48 V C -1.101 174.751 176.094 -0.404 0.000 1.029 48 V CA -0.869 61.228 62.300 -0.338 0.000 0.874 48 V CB 0.650 32.382 31.823 -0.151 0.000 0.985 48 V HN 0.800 nan 8.190 nan 0.000 0.438 49 Y N 2.168 122.434 120.300 -0.055 0.000 2.457 49 Y HA 0.476 5.029 4.550 0.006 0.000 0.333 49 Y C 0.429 176.334 175.900 0.008 0.000 1.119 49 Y CA -0.796 57.291 58.100 -0.022 0.000 1.143 49 Y CB 1.503 39.944 38.460 -0.032 0.000 1.230 49 Y HN 0.448 nan 8.280 nan 0.000 0.469 50 K N 2.018 122.522 120.400 0.173 0.000 2.312 50 K HA 0.683 5.006 4.320 0.005 0.000 0.287 50 K C -0.996 175.645 176.600 0.069 0.000 1.062 50 K CA -0.194 56.123 56.287 0.051 0.000 0.934 50 K CB 0.309 32.794 32.500 -0.027 0.000 1.027 50 K HN 0.813 nan 8.250 nan 0.000 0.478 51 A N 3.980 126.832 122.820 0.052 0.000 2.380 51 A HA 0.404 4.728 4.320 0.005 0.000 0.315 51 A C -1.357 176.357 177.584 0.216 0.000 1.101 51 A CA -0.700 51.438 52.037 0.169 0.000 0.771 51 A CB 1.605 20.736 19.000 0.219 0.000 1.287 51 A HN 0.754 nan 8.150 nan 0.000 0.436 52 Q N 1.229 121.209 119.800 0.300 0.000 2.304 52 Q HA 0.227 4.570 4.340 0.005 0.000 0.270 52 Q C -1.023 175.094 176.000 0.195 0.000 1.035 52 Q CA -0.661 55.285 55.803 0.237 0.000 0.781 52 Q CB 1.301 30.085 28.738 0.076 0.000 1.261 52 Q HN 0.867 nan 8.270 nan 0.000 0.444 53 N N 3.246 121.942 118.700 -0.007 0.000 2.440 53 N HA -0.027 4.717 4.740 0.005 0.000 0.265 53 N C 0.147 175.482 175.510 -0.292 0.000 1.239 53 N CA 0.523 53.233 53.050 -0.568 0.000 0.909 53 N CB 0.795 38.822 38.487 -0.768 0.000 1.066 53 N HN 0.644 nan 8.380 nan 0.000 0.474 54 K N 2.505 122.726 120.400 -0.299 0.000 2.211 54 K HA -0.171 4.152 4.320 0.005 0.000 0.203 54 K C 1.214 177.712 176.600 -0.169 0.000 1.050 54 K CA 1.036 57.210 56.287 -0.188 0.000 0.945 54 K CB 0.233 32.617 32.500 -0.193 0.000 0.732 54 K HN 0.530 nan 8.250 nan 0.000 0.451 55 E N 0.424 120.504 120.200 -0.200 0.000 2.057 55 E HA -0.086 4.267 4.350 0.005 0.000 0.190 55 E C 1.836 178.372 176.600 -0.108 0.000 0.969 55 E CA 1.666 57.981 56.400 -0.142 0.000 0.812 55 E CB 0.046 29.665 29.700 -0.134 0.000 0.777 55 E HN 0.248 nan 8.360 nan 0.000 0.455 56 T N -3.209 111.271 114.554 -0.123 0.000 3.044 56 T HA 0.206 4.559 4.350 0.005 0.000 0.250 56 T C 0.966 175.641 174.700 -0.042 0.000 1.081 56 T CA 0.563 62.622 62.100 -0.069 0.000 1.040 56 T CB -0.085 68.751 68.868 -0.054 0.000 0.962 56 T HN 0.066 nan 8.240 nan 0.000 0.506 57 S N -0.538 115.127 115.700 -0.057 0.000 2.929 57 S HA -0.139 4.334 4.470 0.005 0.000 0.271 57 S C 0.390 175.010 174.600 0.032 0.000 1.295 57 S CA 0.533 58.723 58.200 -0.016 0.000 1.277 57 S CB -2.220 60.977 63.200 -0.006 0.000 1.557 57 S HN 0.626 nan 8.310 nan 0.000 0.666 58 V N 2.541 122.486 119.914 0.052 0.000 2.673 58 V HA 0.108 4.231 4.120 0.005 0.000 0.303 58 V C 0.749 176.999 176.094 0.259 0.000 1.046 58 V CA 0.470 62.860 62.300 0.149 0.000 1.126 58 V CB 0.520 32.452 31.823 0.182 0.000 0.934 58 V HN 0.349 nan 8.190 nan 0.000 0.487 59 L N 4.478 125.828 121.223 0.212 0.000 2.375 59 L HA 0.782 5.126 4.340 0.005 0.000 0.271 59 L C 0.291 177.293 176.870 0.221 0.000 1.107 59 L CA -0.054 54.859 54.840 0.121 0.000 0.806 59 L CB 1.257 43.221 42.059 -0.158 0.000 1.146 59 L HN 0.785 nan 8.230 nan 0.000 0.447 60 A N 1.570 124.450 122.820 0.101 0.000 2.539 60 A HA 0.836 5.159 4.320 0.005 0.000 0.296 60 A C -0.937 176.708 177.584 0.100 0.000 1.073 60 A CA -0.551 51.531 52.037 0.073 0.000 0.700 60 A CB 1.605 20.433 19.000 -0.288 0.000 1.296 60 A HN 0.720 nan 8.150 nan 0.000 0.405 61 A N 0.480 123.413 122.820 0.189 0.000 2.328 61 A HA 0.682 5.005 4.320 0.005 0.000 0.284 61 A C 0.298 177.902 177.584 0.033 0.000 1.160 61 A CA 0.246 52.372 52.037 0.149 0.000 0.818 61 A CB 0.227 19.325 19.000 0.163 0.000 1.087 61 A HN 2.256 nan 8.150 nan 0.000 0.504 62 A N 3.556 126.405 122.820 0.048 0.000 2.293 62 A HA 0.543 4.866 4.320 0.005 0.000 0.312 62 A C -0.059 177.521 177.584 -0.006 0.000 1.309 62 A CA -0.646 51.414 52.037 0.037 0.000 0.839 62 A CB 0.129 19.206 19.000 0.129 0.000 1.155 62 A HN 0.775 nan 8.150 nan 0.000 0.501 63 K N 1.136 121.508 120.400 -0.047 0.000 2.322 63 K HA 0.432 4.755 4.320 0.005 0.000 0.283 63 K C -0.772 175.696 176.600 -0.220 0.000 1.042 63 K CA -0.016 56.204 56.287 -0.112 0.000 0.958 63 K CB 1.268 33.718 32.500 -0.082 0.000 0.984 63 K HN 0.373 nan 8.250 nan 0.000 0.473 64 V N 5.678 125.406 119.914 -0.310 0.000 2.349 64 V HA 0.333 4.456 4.120 0.005 0.000 0.284 64 V C -0.358 175.565 176.094 -0.286 0.000 1.014 64 V CA -0.717 61.280 62.300 -0.504 0.000 0.826 64 V CB 0.759 32.135 31.823 -0.745 0.000 1.009 64 V HN 0.631 nan 8.190 nan 0.000 0.431 65 I N 3.216 123.641 120.570 -0.243 0.000 2.330 65 I HA 0.336 4.509 4.170 0.005 0.000 0.289 65 I C -0.110 175.943 176.117 -0.106 0.000 1.001 65 I CA -0.487 60.684 61.300 -0.214 0.000 1.193 65 I CB 1.659 39.403 38.000 -0.427 0.000 1.345 65 I HN 0.529 nan 8.210 nan 0.000 0.461 66 D N 5.551 125.922 120.400 -0.049 0.000 2.382 66 D HA 0.056 4.699 4.640 0.005 0.000 0.259 66 D C 0.053 176.396 176.300 0.071 0.000 1.224 66 D CA 0.163 54.178 54.000 0.024 0.000 0.894 66 D CB 0.802 41.617 40.800 0.026 0.000 1.127 66 D HN 0.585 nan 8.370 nan 0.000 0.487 67 T N 0.586 115.222 114.554 0.137 0.000 2.758 67 T HA 0.527 4.881 4.350 0.005 0.000 0.285 67 T C 1.100 175.901 174.700 0.170 0.000 0.981 67 T CA -0.391 61.827 62.100 0.196 0.000 0.965 67 T CB 1.582 70.620 68.868 0.284 0.000 0.927 67 T HN 0.325 nan 8.240 nan 0.000 0.448 68 K N 2.298 122.779 120.400 0.135 0.000 2.283 68 K HA 0.261 4.584 4.320 0.005 0.000 0.202 68 K C 1.337 178.007 176.600 0.116 0.000 1.048 68 K CA 1.216 57.566 56.287 0.105 0.000 0.948 68 K CB -0.658 31.889 32.500 0.079 0.000 0.742 68 K HN 1.266 nan 8.250 nan 0.000 0.458 69 S N -2.650 113.134 115.700 0.140 0.000 2.688 69 S HA 0.342 4.815 4.470 0.005 0.000 0.275 69 S C 0.560 175.252 174.600 0.154 0.000 1.175 69 S CA 0.022 58.306 58.200 0.140 0.000 0.818 69 S CB 1.279 64.533 63.200 0.092 0.000 1.157 69 S HN 0.224 nan 8.310 nan 0.000 0.482 70 E N 0.129 120.405 120.200 0.127 0.000 2.158 70 E HA -0.008 4.346 4.350 0.005 0.000 0.191 70 E C 2.229 178.840 176.600 0.018 0.000 0.982 70 E CA 1.206 57.630 56.400 0.040 0.000 0.823 70 E CB -0.442 29.299 29.700 0.069 0.000 0.766 70 E HN 0.808 nan 8.360 nan 0.000 0.468 71 E N 1.231 121.458 120.200 0.044 0.000 2.171 71 E HA -0.268 4.085 4.350 0.005 0.000 0.197 71 E C 1.537 178.145 176.600 0.013 0.000 0.997 71 E CA 1.607 58.027 56.400 0.033 0.000 0.810 71 E CB -0.760 28.957 29.700 0.028 0.000 0.738 71 E HN 0.468 nan 8.360 nan 0.000 0.467 72 E N -0.588 119.631 120.200 0.032 0.000 2.268 72 E HA -0.053 4.300 4.350 0.005 0.000 0.195 72 E C 1.968 178.584 176.600 0.027 0.000 0.995 72 E CA 0.528 56.945 56.400 0.028 0.000 0.836 72 E CB -0.079 29.711 29.700 0.151 0.000 0.763 72 E HN 0.354 nan 8.360 nan 0.000 0.491 73 L N 1.345 122.593 121.223 0.041 0.000 2.129 73 L HA -0.231 4.112 4.340 0.005 0.000 0.212 73 L C 1.904 178.695 176.870 -0.131 0.000 1.087 73 L CA 1.697 56.548 54.840 0.019 0.000 0.757 73 L CB -0.497 41.515 42.059 -0.078 0.000 0.896 73 L HN 0.115 nan 8.230 nan 0.000 0.434 74 E N -0.720 119.387 120.200 -0.155 0.000 2.153 74 E HA -0.219 4.134 4.350 0.005 0.000 0.194 74 E C 1.569 178.019 176.600 -0.250 0.000 0.988 74 E CA 1.117 57.392 56.400 -0.208 0.000 0.811 74 E CB -0.101 29.547 29.700 -0.087 0.000 0.746 74 E HN 0.523 nan 8.360 nan 0.000 0.466 75 D N -0.356 119.825 120.400 -0.366 0.000 2.219 75 D HA -0.139 4.504 4.640 0.005 0.000 0.205 75 D C 0.927 176.880 176.300 -0.579 0.000 0.970 75 D CA 1.119 54.788 54.000 -0.553 0.000 0.851 75 D CB -0.070 40.212 40.800 -0.862 0.000 0.943 75 D HN 0.405 nan 8.370 nan 0.000 0.488 76 Y N -0.914 119.332 120.300 -0.090 0.000 2.467 76 Y HA 0.182 4.735 4.550 0.005 0.000 0.250 76 Y C 1.946 177.785 175.900 -0.101 0.000 1.155 76 Y CA -0.434 57.623 58.100 -0.072 0.000 1.249 76 Y CB 0.248 38.681 38.460 -0.046 0.000 1.146 76 Y HN -0.180 nan 8.280 nan 0.000 0.524 77 M N -0.486 119.060 119.600 -0.091 0.000 2.200 77 M HA -0.121 4.363 4.480 0.005 0.000 0.265 77 M C 2.081 178.339 176.300 -0.069 0.000 1.066 77 M CA 0.976 56.180 55.300 -0.160 0.000 1.127 77 M CB -0.793 31.572 32.600 -0.391 0.000 1.379 77 M HN 0.164 nan 8.290 nan 0.000 0.420 78 V N 0.234 120.114 119.914 -0.057 0.000 2.343 78 V HA -0.273 3.850 4.120 0.005 0.000 0.247 78 V C 2.356 178.444 176.094 -0.009 0.000 1.051 78 V CA 2.097 64.381 62.300 -0.027 0.000 1.036 78 V CB -0.792 31.016 31.823 -0.025 0.000 0.654 78 V HN 0.522 nan 8.190 nan 0.000 0.451 79 E N 0.081 120.293 120.200 0.020 0.000 2.051 79 E HA -0.225 4.128 4.350 0.005 0.000 0.192 79 E C 2.268 178.876 176.600 0.013 0.000 0.991 79 E CA 1.696 58.129 56.400 0.055 0.000 0.799 79 E CB -0.069 29.697 29.700 0.110 0.000 0.748 79 E HN 0.452 nan 8.360 nan 0.000 0.449 80 I N 1.699 122.279 120.570 0.015 0.000 2.163 80 I HA -0.244 3.929 4.170 0.005 0.000 0.243 80 I C 2.283 178.343 176.117 -0.096 0.000 1.085 80 I CA 1.654 62.946 61.300 -0.014 0.000 1.347 80 I CB -1.309 36.712 38.000 0.034 0.000 1.044 80 I HN 0.265 nan 8.210 nan 0.000 0.408 81 D N 1.098 121.473 120.400 -0.042 0.000 2.123 81 D HA -0.168 4.476 4.640 0.005 0.000 0.196 81 D C 2.268 178.485 176.300 -0.138 0.000 0.992 81 D CA 1.203 55.167 54.000 -0.059 0.000 0.833 81 D CB -0.030 40.799 40.800 0.048 0.000 0.954 81 D HN 0.306 nan 8.370 nan 0.000 0.455 82 I N -0.082 120.404 120.570 -0.139 0.000 2.163 82 I HA -0.267 3.907 4.170 0.005 0.000 0.243 82 I C 2.384 178.315 176.117 -0.309 0.000 1.085 82 I CA 0.767 61.926 61.300 -0.235 0.000 1.347 82 I CB -0.237 37.565 38.000 -0.331 0.000 1.044 82 I HN 0.117 nan 8.210 nan 0.000 0.408 83 L N 0.385 121.440 121.223 -0.280 0.000 2.083 83 L HA -0.201 4.143 4.340 0.005 0.000 0.209 83 L C 2.756 179.514 176.870 -0.186 0.000 1.083 83 L CA 1.383 56.094 54.840 -0.215 0.000 0.752 83 L CB -0.676 41.327 42.059 -0.093 0.000 0.899 83 L HN 0.246 nan 8.230 nan 0.000 0.433 84 A N -0.426 122.232 122.820 -0.271 0.000 1.968 84 A HA -0.148 4.175 4.320 0.005 0.000 0.217 84 A C 2.475 179.927 177.584 -0.219 0.000 1.169 84 A CA 1.656 53.482 52.037 -0.351 0.000 0.638 84 A CB -0.425 18.012 19.000 -0.938 0.000 0.812 84 A HN 0.496 nan 8.150 nan 0.000 0.446 85 S N -1.849 113.749 115.700 -0.170 0.000 2.486 85 S HA 0.044 4.517 4.470 0.005 0.000 0.220 85 S C 0.721 175.332 174.600 0.018 0.000 1.011 85 S CA 0.184 58.352 58.200 -0.053 0.000 0.921 85 S CB -0.899 62.285 63.200 -0.026 0.000 0.785 85 S HN 0.410 nan 8.310 nan 0.000 0.517 86 C N 2.844 122.143 119.300 -0.001 0.000 2.637 86 C HA 0.577 5.040 4.460 0.005 0.000 0.418 86 C C 0.205 175.218 174.990 0.039 0.000 1.319 86 C CA -0.321 58.763 59.018 0.110 0.000 1.949 86 C CB 0.020 27.777 27.740 0.029 0.000 2.639 86 C HN 0.565 nan 8.230 nan 0.000 0.594 87 D N 1.515 121.938 120.400 0.037 0.000 2.405 87 D HA 0.234 4.877 4.640 0.005 0.000 0.264 87 D C -0.639 175.510 176.300 -0.253 0.000 1.240 87 D CA -0.025 53.939 54.000 -0.060 0.000 0.893 87 D CB -0.037 40.779 40.800 0.026 0.000 1.198 87 D HN 0.722 nan 8.370 nan 0.000 0.514 88 H N 2.112 120.921 119.070 -0.434 0.000 2.894 88 H HA 0.295 4.854 4.556 0.005 0.000 0.367 88 H C -2.112 173.078 175.328 -0.230 0.000 1.144 88 H CA -1.684 54.073 56.048 -0.484 0.000 1.180 88 H CB 2.604 31.842 29.762 -0.873 0.000 1.758 88 H HN 0.017 nan 8.280 nan 0.000 0.541 89 P HA -0.063 nan 4.420 nan 0.000 0.219 89 P C 0.027 177.318 177.300 -0.015 0.000 1.146 89 P CA 1.332 64.314 63.100 -0.197 0.000 0.808 89 P CB 0.309 31.854 31.700 -0.258 0.000 0.779 90 N N -1.354 117.454 118.700 0.181 0.000 2.238 90 N HA 0.222 4.966 4.740 0.005 0.000 0.222 90 N C -0.194 175.404 175.510 0.146 0.000 1.133 90 N CA -0.083 53.069 53.050 0.171 0.000 0.854 90 N CB 0.246 38.852 38.487 0.198 0.000 1.041 90 N HN 0.123 nan 8.380 nan 0.000 0.510 91 I N 1.195 121.848 120.570 0.139 0.000 2.436 91 I HA 0.234 4.407 4.170 0.005 0.000 0.289 91 I C 0.130 176.315 176.117 0.113 0.000 1.010 91 I CA -1.440 59.952 61.300 0.153 0.000 1.098 91 I CB 1.799 39.869 38.000 0.115 0.000 1.266 91 I HN -0.161 nan 8.210 nan 0.000 0.434 92 V N 3.266 123.273 119.914 0.155 0.000 2.788 92 V HA 0.199 4.322 4.120 0.005 0.000 0.307 92 V C 0.087 176.231 176.094 0.082 0.000 1.069 92 V CA -0.253 62.113 62.300 0.110 0.000 1.173 92 V CB 0.009 31.903 31.823 0.118 0.000 0.925 92 V HN 0.686 nan 8.190 nan 0.000 0.492 93 K N 3.494 123.925 120.400 0.052 0.000 2.110 93 K HA 0.585 4.908 4.320 0.005 0.000 0.263 93 K C -0.642 175.975 176.600 0.029 0.000 0.975 93 K CA -0.939 55.364 56.287 0.026 0.000 0.895 93 K CB 1.845 34.361 32.500 0.025 0.000 1.060 93 K HN 0.684 nan 8.250 nan 0.000 0.448 94 L N 3.698 124.921 121.223 -0.001 0.000 2.360 94 L HA 0.066 4.409 4.340 0.005 0.000 0.276 94 L C 0.393 177.276 176.870 0.022 0.000 1.121 94 L CA 0.569 55.405 54.840 -0.006 0.000 0.845 94 L CB 0.268 42.296 42.059 -0.052 0.000 1.143 94 L HN 0.685 nan 8.230 nan 0.000 0.452 95 L N 2.812 124.055 121.223 0.034 0.000 2.357 95 L HA 0.367 4.711 4.340 0.005 0.000 0.211 95 L C -0.021 176.928 176.870 0.133 0.000 1.075 95 L CA 0.161 55.068 54.840 0.112 0.000 0.830 95 L CB 0.010 42.155 42.059 0.144 0.000 0.996 95 L HN 0.602 nan 8.230 nan 0.000 0.467 96 D N -1.463 118.959 120.400 0.037 0.000 2.742 96 D HA 0.607 5.250 4.640 0.005 0.000 0.262 96 D C -1.688 174.574 176.300 -0.063 0.000 1.240 96 D CA -0.129 53.861 54.000 -0.018 0.000 0.752 96 D CB 2.469 43.383 40.800 0.189 0.000 1.290 96 D HN -0.051 nan 8.370 nan 0.000 0.420 97 A N 1.015 123.703 122.820 -0.219 0.000 2.488 97 A HA 0.740 5.063 4.320 0.005 0.000 0.298 97 A C -1.804 175.624 177.584 -0.259 0.000 1.044 97 A CA -0.541 51.462 52.037 -0.056 0.000 0.693 97 A CB 0.839 19.854 19.000 0.025 0.000 1.272 97 A HN 0.263 nan 8.150 nan 0.000 0.402 98 F N 0.311 120.358 119.950 0.161 0.000 2.565 98 F HA 0.518 5.048 4.527 0.006 0.000 0.313 98 F C -0.514 175.483 175.800 0.328 0.000 1.091 98 F CA -0.562 57.529 58.000 0.152 0.000 0.915 98 F CB 1.999 40.978 39.000 -0.034 0.000 1.208 98 F HN 0.616 nan 8.300 nan 0.000 0.453 99 Y N 3.395 123.907 120.300 0.354 0.000 2.334 99 Y HA 0.555 5.109 4.550 0.006 0.000 0.336 99 Y C -1.712 174.415 175.900 0.379 0.000 0.960 99 Y CA -0.974 57.323 58.100 0.328 0.000 1.164 99 Y CB 0.854 39.456 38.460 0.237 0.000 1.155 99 Y HN 0.612 nan 8.280 nan 0.000 0.478 100 Y N 4.753 124.975 120.300 -0.130 0.000 2.390 100 Y HA 0.208 4.761 4.550 0.005 0.000 0.324 100 Y C -0.294 175.520 175.900 -0.143 0.000 1.151 100 Y CA -1.402 56.606 58.100 -0.153 0.000 1.053 100 Y CB 1.200 39.614 38.460 -0.077 0.000 1.277 100 Y HN 0.808 nan 8.280 nan 0.000 0.432 101 E N 5.197 124.975 120.200 -0.703 0.000 2.269 101 E HA -0.384 3.970 4.350 0.005 0.000 0.223 101 E C -0.077 176.392 176.600 -0.218 0.000 1.244 101 E CA 1.019 57.132 56.400 -0.479 0.000 0.713 101 E CB -0.855 28.554 29.700 -0.485 0.000 1.178 101 E HN 0.809 nan 8.360 nan 0.000 0.370 102 N N -1.234 117.293 118.700 -0.288 0.000 2.878 102 N HA -0.163 4.581 4.740 0.005 0.000 0.247 102 N C -0.780 174.794 175.510 0.107 0.000 1.021 102 N CA 1.087 54.097 53.050 -0.066 0.000 0.873 102 N CB -0.793 37.702 38.487 0.014 0.000 1.128 102 N HN 0.368 nan 8.380 nan 0.000 0.571 103 N N 0.816 119.594 118.700 0.130 0.000 2.314 103 N HA 0.375 5.118 4.740 0.005 0.000 0.304 103 N C -0.556 175.214 175.510 0.433 0.000 1.073 103 N CA -0.523 52.673 53.050 0.244 0.000 0.822 103 N CB 1.991 40.612 38.487 0.223 0.000 1.280 103 N HN 0.074 nan 8.380 nan 0.000 0.489 104 L N 2.486 123.899 121.223 0.317 0.000 2.260 104 L HA 0.435 4.779 4.340 0.005 0.000 0.289 104 L C -1.279 175.736 176.870 0.242 0.000 1.057 104 L CA -0.532 54.504 54.840 0.327 0.000 0.811 104 L CB 0.012 42.125 42.059 0.090 0.000 1.184 104 L HN 0.411 nan 8.230 nan 0.000 0.429 105 W N 6.648 128.050 121.300 0.171 0.000 2.361 105 W HA 0.568 5.232 4.660 0.005 0.000 0.309 105 W C -0.397 176.187 176.519 0.108 0.000 1.122 105 W CA -0.351 57.077 57.345 0.138 0.000 1.208 105 W CB 0.782 30.357 29.460 0.192 0.000 1.246 105 W HN 0.296 nan 8.180 nan 0.000 0.490 106 I N 5.208 125.898 120.570 0.200 0.000 2.410 106 I HA 0.269 4.442 4.170 0.005 0.000 0.286 106 I C -0.822 175.323 176.117 0.046 0.000 1.009 106 I CA -0.999 60.363 61.300 0.104 0.000 1.111 106 I CB 0.907 38.933 38.000 0.044 0.000 1.262 106 I HN 0.020 nan 8.210 nan 0.000 0.443 107 L N 7.653 128.865 121.223 -0.019 0.000 2.272 107 L HA 0.553 4.896 4.340 0.005 0.000 0.289 107 L C -0.350 176.454 176.870 -0.109 0.000 1.032 107 L CA 0.007 54.738 54.840 -0.182 0.000 0.810 107 L CB 1.204 42.919 42.059 -0.573 0.000 1.205 107 L HN 0.448 nan 8.230 nan 0.000 0.422 108 I N 2.419 122.955 120.570 -0.057 0.000 2.569 108 I HA 0.267 4.441 4.170 0.005 0.000 0.296 108 I C 0.094 176.248 176.117 0.061 0.000 1.028 108 I CA -0.883 60.428 61.300 0.019 0.000 1.082 108 I CB 2.024 40.052 38.000 0.046 0.000 1.264 108 I HN 0.655 nan 8.210 nan 0.000 0.429 109 E N 4.960 125.211 120.200 0.085 0.000 2.529 109 E HA -0.069 4.285 4.350 0.005 0.000 0.259 109 E C -0.923 175.777 176.600 0.167 0.000 0.966 109 E CA -0.159 56.321 56.400 0.133 0.000 0.937 109 E CB 0.588 30.355 29.700 0.112 0.000 0.923 109 E HN 0.373 nan 8.360 nan 0.000 0.468 110 F N 3.727 123.711 119.950 0.057 0.000 2.443 110 F HA 0.223 4.753 4.527 0.006 0.000 0.353 110 F C -0.650 175.184 175.800 0.057 0.000 1.101 110 F CA -1.089 56.944 58.000 0.056 0.000 1.226 110 F CB 0.686 39.731 39.000 0.075 0.000 1.140 110 F HN 0.509 nan 8.300 nan 0.000 0.557 111 C N 6.965 125.846 119.300 -0.698 0.000 2.291 111 C HA 0.540 5.003 4.460 0.005 0.000 0.322 111 C C 1.373 175.844 174.990 -0.865 0.000 1.205 111 C CA -0.339 58.361 59.018 -0.530 0.000 1.495 111 C CB -0.213 27.372 27.740 -0.258 0.000 2.127 111 C HN 1.026 nan 8.230 nan 0.000 0.452 112 A N 2.529 124.973 122.820 -0.627 0.000 2.067 112 A HA 0.106 4.429 4.320 0.005 0.000 0.219 112 A C 2.129 179.623 177.584 -0.150 0.000 1.158 112 A CA 1.790 53.579 52.037 -0.413 0.000 0.661 112 A CB -0.389 18.640 19.000 0.047 0.000 0.801 112 A HN 1.001 nan 8.150 nan 0.000 0.452 113 G N -1.308 107.442 108.800 -0.083 0.000 2.712 113 G HA2 0.409 4.372 3.960 0.005 0.000 0.212 113 G HA3 0.409 4.372 3.960 0.005 0.000 0.212 113 G C 1.034 175.985 174.900 0.086 0.000 1.142 113 G CA 0.616 45.748 45.100 0.054 0.000 0.789 113 G HN 1.577 nan 8.290 nan 0.000 0.535 114 G N -0.696 108.083 108.800 -0.035 0.000 2.750 114 G HA2 0.309 4.272 3.960 0.005 0.000 0.228 114 G HA3 0.309 4.272 3.960 0.005 0.000 0.228 114 G C 0.233 175.097 174.900 -0.059 0.000 1.367 114 G CA -0.247 44.831 45.100 -0.037 0.000 0.871 114 G HN 1.327 nan 8.290 nan 0.000 0.560 115 A N -1.184 121.583 122.820 -0.087 0.000 2.322 115 A HA 0.688 5.012 4.320 0.005 0.000 0.269 115 A C 1.686 179.160 177.584 -0.183 0.000 1.094 115 A CA 0.552 52.482 52.037 -0.178 0.000 0.807 115 A CB 1.115 20.035 19.000 -0.133 0.000 1.047 115 A HN 1.822 nan 8.150 nan 0.000 0.487 116 V N 1.531 121.234 119.914 -0.352 0.000 2.332 116 V HA -0.235 3.888 4.120 0.005 0.000 0.248 116 V C 2.317 178.380 176.094 -0.052 0.000 1.055 116 V CA 2.575 64.718 62.300 -0.261 0.000 1.038 116 V CB -0.999 30.620 31.823 -0.340 0.000 0.651 116 V HN 1.057 nan 8.190 nan 0.000 0.450 117 D N 1.146 121.499 120.400 -0.078 0.000 2.178 117 D HA -0.121 4.522 4.640 0.005 0.000 0.202 117 D C 2.010 178.302 176.300 -0.014 0.000 0.974 117 D CA 1.605 55.580 54.000 -0.041 0.000 0.841 117 D CB -0.308 40.459 40.800 -0.055 0.000 0.953 117 D HN 0.401 nan 8.370 nan 0.000 0.478 118 A N 0.920 123.733 122.820 -0.011 0.000 1.898 118 A HA -0.033 4.290 4.320 0.005 0.000 0.216 118 A C 2.614 180.221 177.584 0.038 0.000 1.181 118 A CA 1.449 53.492 52.037 0.009 0.000 0.620 118 A CB -0.842 18.161 19.000 0.005 0.000 0.819 118 A HN 0.168 nan 8.150 nan 0.000 0.442 119 V N 0.195 120.157 119.914 0.079 0.000 2.255 119 V HA -0.366 3.757 4.120 0.005 0.000 0.247 119 V C 2.678 178.812 176.094 0.067 0.000 1.051 119 V CA 2.426 64.788 62.300 0.104 0.000 1.018 119 V CB -0.743 31.215 31.823 0.223 0.000 0.641 119 V HN 0.588 nan 8.190 nan 0.000 0.445 120 M N -0.925 118.713 119.600 0.063 0.000 2.149 120 M HA -0.200 4.284 4.480 0.005 0.000 0.261 120 M C 2.152 178.464 176.300 0.021 0.000 1.064 120 M CA 1.933 57.257 55.300 0.040 0.000 1.102 120 M CB -0.488 32.130 32.600 0.029 0.000 1.369 120 M HN 0.289 nan 8.290 nan 0.000 0.408 121 L N -0.132 121.099 121.223 0.013 0.000 2.109 121 L HA -0.120 4.223 4.340 0.005 0.000 0.207 121 L C 3.092 179.969 176.870 0.011 0.000 1.086 121 L CA 1.448 56.291 54.840 0.005 0.000 0.760 121 L CB -1.189 40.869 42.059 -0.002 0.000 0.910 121 L HN 0.381 nan 8.230 nan 0.000 0.437 122 E N 0.738 120.948 120.200 0.017 0.000 2.072 122 E HA -0.143 4.211 4.350 0.005 0.000 0.191 122 E C 1.987 178.596 176.600 0.014 0.000 0.985 122 E CA 1.431 57.842 56.400 0.017 0.000 0.801 122 E CB -0.705 29.008 29.700 0.023 0.000 0.750 122 E HN 0.540 nan 8.360 nan 0.000 0.452 123 L N -0.373 120.860 121.223 0.017 0.000 2.509 123 L HA 0.148 4.491 4.340 0.005 0.000 0.222 123 L C 0.394 177.272 176.870 0.013 0.000 1.123 123 L CA 0.533 55.381 54.840 0.013 0.000 0.856 123 L CB -0.048 42.019 42.059 0.014 0.000 0.985 123 L HN 0.363 nan 8.230 nan 0.000 0.456 124 E N 1.045 121.253 120.200 0.013 0.000 2.389 124 E HA -0.242 4.112 4.350 0.005 0.000 0.243 124 E C 0.026 176.635 176.600 0.016 0.000 1.154 124 E CA 0.326 56.733 56.400 0.011 0.000 0.723 124 E CB -1.266 28.439 29.700 0.009 0.000 1.261 124 E HN 0.639 nan 8.360 nan 0.000 0.390 125 R N -1.967 118.548 120.500 0.024 0.000 2.692 125 R HA 0.574 4.917 4.340 0.005 0.000 0.269 125 R C -3.243 173.088 176.300 0.052 0.000 1.030 125 R CA -1.928 54.194 56.100 0.036 0.000 0.882 125 R CB 1.614 31.933 30.300 0.033 0.000 1.250 125 R HN -0.241 nan 8.270 nan 0.000 0.465 126 P HA 0.137 nan 4.420 nan 0.000 0.275 126 P C -0.510 176.860 177.300 0.118 0.000 1.266 126 P CA -0.617 62.546 63.100 0.104 0.000 0.793 126 P CB 0.505 32.304 31.700 0.166 0.000 1.074 127 L N 0.386 121.683 121.223 0.124 0.000 2.464 127 L HA 0.199 4.543 4.340 0.005 0.000 0.264 127 L C 1.533 178.521 176.870 0.198 0.000 1.199 127 L CA 0.669 55.583 54.840 0.123 0.000 0.818 127 L CB -0.616 41.500 42.059 0.095 0.000 1.102 127 L HN 0.513 nan 8.230 nan 0.000 0.473 128 T N -2.079 112.566 114.554 0.152 0.000 2.816 128 T HA 0.166 4.519 4.350 0.005 0.000 0.282 128 T C 0.976 175.823 174.700 0.246 0.000 0.993 128 T CA -0.340 61.879 62.100 0.198 0.000 0.994 128 T CB 0.566 69.486 68.868 0.086 0.000 1.025 128 T HN 0.686 nan 8.240 nan 0.000 0.529 129 E N 0.346 120.757 120.200 0.351 0.000 2.077 129 E HA -0.190 4.163 4.350 0.005 0.000 0.193 129 E C 2.201 178.807 176.600 0.011 0.000 0.989 129 E CA 1.533 58.107 56.400 0.289 0.000 0.800 129 E CB -0.306 29.668 29.700 0.458 0.000 0.746 129 E HN 0.796 nan 8.360 nan 0.000 0.452 130 S N -0.056 115.645 115.700 0.002 0.000 2.399 130 S HA -0.218 4.255 4.470 0.005 0.000 0.231 130 S C 1.966 176.495 174.600 -0.119 0.000 1.022 130 S CA 1.151 59.300 58.200 -0.086 0.000 0.983 130 S CB -0.268 62.901 63.200 -0.052 0.000 0.803 130 S HN 0.312 nan 8.310 nan 0.000 0.480 131 Q N 0.814 120.575 119.800 -0.065 0.000 2.046 131 Q HA 0.118 4.461 4.340 0.005 0.000 0.200 131 Q C 2.236 178.184 176.000 -0.086 0.000 0.975 131 Q CA 1.629 57.399 55.803 -0.055 0.000 0.836 131 Q CB -0.410 28.325 28.738 -0.005 0.000 0.896 131 Q HN 0.597 nan 8.270 nan 0.000 0.428 132 I N 0.734 121.233 120.570 -0.119 0.000 2.264 132 I HA -0.331 3.842 4.170 0.005 0.000 0.248 132 I C 2.310 178.218 176.117 -0.349 0.000 1.111 132 I CA 1.272 62.452 61.300 -0.200 0.000 1.382 132 I CB -0.267 37.563 38.000 -0.283 0.000 1.060 132 I HN 0.294 nan 8.210 nan 0.000 0.418 133 Q N 0.048 119.531 119.800 -0.527 0.000 2.084 133 Q HA -0.177 4.167 4.340 0.005 0.000 0.202 133 Q C 2.440 178.168 176.000 -0.454 0.000 0.978 133 Q CA 1.618 56.937 55.803 -0.806 0.000 0.844 133 Q CB -0.182 28.051 28.738 -0.841 0.000 0.898 133 Q HN 0.401 nan 8.270 nan 0.000 0.426 134 V N 0.170 119.920 119.914 -0.273 0.000 2.295 134 V HA -0.224 3.899 4.120 0.005 0.000 0.246 134 V C 2.256 178.282 176.094 -0.112 0.000 1.049 134 V CA 1.459 63.663 62.300 -0.160 0.000 1.024 134 V CB -0.503 31.264 31.823 -0.093 0.000 0.648 134 V HN 0.180 nan 8.190 nan 0.000 0.447 135 V N -0.913 118.949 119.914 -0.086 0.000 2.343 135 V HA -0.314 3.809 4.120 0.005 0.000 0.247 135 V C 2.565 178.596 176.094 -0.105 0.000 1.051 135 V CA 2.205 64.470 62.300 -0.058 0.000 1.036 135 V CB -0.752 31.047 31.823 -0.041 0.000 0.654 135 V HN 0.763 nan 8.190 nan 0.000 0.451 136 C N 0.769 119.969 119.300 -0.167 0.000 2.436 136 C HA -0.185 4.278 4.460 0.005 0.000 0.277 136 C C 3.009 177.920 174.990 -0.132 0.000 1.241 136 C CA 1.860 60.776 59.018 -0.169 0.000 1.721 136 C CB -0.752 26.819 27.740 -0.282 0.000 2.043 136 C HN 0.668 nan 8.230 nan 0.000 0.472 137 K N 0.838 121.133 120.400 -0.175 0.000 2.032 137 K HA -0.194 4.129 4.320 0.005 0.000 0.209 137 K C 2.064 178.647 176.600 -0.028 0.000 1.048 137 K CA 2.159 58.388 56.287 -0.097 0.000 0.927 137 K CB -0.748 31.677 32.500 -0.126 0.000 0.712 137 K HN 0.709 nan 8.250 nan 0.000 0.441 138 Q N -0.486 119.295 119.800 -0.031 0.000 2.079 138 Q HA -0.079 4.265 4.340 0.005 0.000 0.200 138 Q C 2.104 178.109 176.000 0.008 0.000 0.974 138 Q CA 1.858 57.666 55.803 0.008 0.000 0.840 138 Q CB -0.131 28.611 28.738 0.006 0.000 0.898 138 Q HN 0.429 nan 8.270 nan 0.000 0.430 139 T N 1.765 116.303 114.554 -0.026 0.000 2.746 139 T HA -0.142 4.211 4.350 0.005 0.000 0.267 139 T C 1.772 176.458 174.700 -0.023 0.000 1.039 139 T CA 0.909 62.985 62.100 -0.040 0.000 1.142 139 T CB -0.234 68.593 68.868 -0.067 0.000 0.866 139 T HN 0.087 nan 8.240 nan 0.000 0.444 140 L N 1.609 122.838 121.223 0.010 0.000 2.046 140 L HA -0.078 4.266 4.340 0.005 0.000 0.208 140 L C 1.867 178.749 176.870 0.019 0.000 1.077 140 L CA 1.787 56.653 54.840 0.043 0.000 0.747 140 L CB -0.745 41.384 42.059 0.118 0.000 0.896 140 L HN 0.096 nan 8.230 nan 0.000 0.432 141 D N -0.229 120.190 120.400 0.032 0.000 2.123 141 D HA -0.185 4.458 4.640 0.005 0.000 0.196 141 D C 2.190 178.404 176.300 -0.143 0.000 0.992 141 D CA 1.557 55.583 54.000 0.043 0.000 0.833 141 D CB -0.190 40.709 40.800 0.166 0.000 0.954 141 D HN 0.483 nan 8.370 nan 0.000 0.455 142 A N 0.741 123.465 122.820 -0.161 0.000 1.877 142 A HA -0.124 4.199 4.320 0.005 0.000 0.216 142 A C 2.435 179.941 177.584 -0.129 0.000 1.186 142 A CA 0.916 52.801 52.037 -0.253 0.000 0.620 142 A CB -0.823 18.142 19.000 -0.058 0.000 0.822 142 A HN 0.204 nan 8.150 nan 0.000 0.443 143 L N -0.620 120.533 121.223 -0.117 0.000 2.046 143 L HA -0.217 4.127 4.340 0.005 0.000 0.208 143 L C 2.541 179.184 176.870 -0.379 0.000 1.077 143 L CA 1.784 56.478 54.840 -0.244 0.000 0.747 143 L CB -0.553 41.357 42.059 -0.248 0.000 0.896 143 L HN 0.588 nan 8.230 nan 0.000 0.432 144 N N -0.504 118.088 118.700 -0.181 0.000 2.142 144 N HA -0.280 4.463 4.740 0.005 0.000 0.186 144 N C 1.915 177.408 175.510 -0.029 0.000 1.023 144 N CA 1.274 54.274 53.050 -0.082 0.000 0.852 144 N CB -0.255 38.237 38.487 0.008 0.000 0.998 144 N HN 0.293 nan 8.380 nan 0.000 0.424 145 Y N 0.865 121.063 120.300 -0.170 0.000 2.128 145 Y HA -0.148 4.406 4.550 0.005 0.000 0.284 145 Y C 1.909 177.771 175.900 -0.063 0.000 1.154 145 Y CA 1.605 59.624 58.100 -0.135 0.000 1.149 145 Y CB -0.356 37.917 38.460 -0.312 0.000 0.976 145 Y HN 0.094 nan 8.280 nan 0.000 0.505 146 L N -0.570 120.708 121.223 0.092 0.000 1.990 146 L HA -0.349 3.995 4.340 0.005 0.000 0.213 146 L C 2.482 179.433 176.870 0.135 0.000 1.072 146 L CA 2.167 57.075 54.840 0.114 0.000 0.755 146 L CB -0.936 41.254 42.059 0.219 0.000 0.889 146 L HN 0.420 nan 8.230 nan 0.000 0.432 147 H N -1.025 118.064 119.070 0.033 0.000 2.389 147 H HA -0.162 4.397 4.556 0.005 0.000 0.299 147 H C 1.876 177.069 175.328 -0.225 0.000 1.081 147 H CA 0.763 56.778 56.048 -0.055 0.000 1.345 147 H CB 0.096 29.829 29.762 -0.048 0.000 1.393 147 H HN 0.344 nan 8.280 nan 0.000 0.520 148 D N 0.452 120.814 120.400 -0.063 0.000 2.149 148 D HA -0.115 4.528 4.640 0.005 0.000 0.198 148 D C 1.116 177.308 176.300 -0.180 0.000 0.990 148 D CA 0.969 54.884 54.000 -0.142 0.000 0.839 148 D CB -0.231 40.481 40.800 -0.146 0.000 0.948 148 D HN 0.357 nan 8.370 nan 0.000 0.460 149 N N 0.788 119.355 118.700 -0.221 0.000 2.295 149 N HA -0.011 4.732 4.740 0.005 0.000 0.221 149 N C -0.212 175.269 175.510 -0.048 0.000 1.129 149 N CA 0.069 53.003 53.050 -0.194 0.000 0.836 149 N CB 0.630 38.900 38.487 -0.361 0.000 1.040 149 N HN -0.002 nan 8.380 nan 0.000 0.494 150 K N -0.069 120.338 120.400 0.012 0.000 3.129 150 K HA -0.169 4.154 4.320 0.005 0.000 0.273 150 K C -0.327 176.451 176.600 0.297 0.000 1.123 150 K CA 0.611 57.008 56.287 0.183 0.000 0.800 150 K CB -2.186 30.387 32.500 0.122 0.000 1.238 150 K HN 0.368 nan 8.250 nan 0.000 0.492 151 I N 1.277 122.021 120.570 0.290 0.000 2.354 151 I HA 0.362 4.536 4.170 0.005 0.000 0.292 151 I C 0.723 177.076 176.117 0.394 0.000 0.989 151 I CA -0.868 60.587 61.300 0.258 0.000 1.188 151 I CB 1.140 39.236 38.000 0.161 0.000 1.342 151 I HN -0.039 nan 8.210 nan 0.000 0.457 152 I N 5.226 125.933 120.570 0.228 0.000 2.321 152 I HA 0.170 4.343 4.170 0.005 0.000 0.291 152 I C 1.299 177.562 176.117 0.243 0.000 0.998 152 I CA -0.525 60.899 61.300 0.207 0.000 1.227 152 I CB 1.222 39.180 38.000 -0.070 0.000 1.368 152 I HN 0.700 nan 8.210 nan 0.000 0.466 153 H N 7.519 126.741 119.070 0.253 0.000 2.293 153 H HA -0.066 4.493 4.556 0.005 0.000 0.300 153 H C 1.076 176.460 175.328 0.094 0.000 1.082 153 H CA 2.133 58.298 56.048 0.195 0.000 1.308 153 H CB 0.420 30.257 29.762 0.124 0.000 1.375 153 H HN 0.649 nan 8.280 nan 0.000 0.495 154 R N -0.968 119.705 120.500 0.289 0.000 3.785 154 R HA -0.178 4.165 4.340 0.005 0.000 0.476 154 R C -0.364 176.046 176.300 0.182 0.000 0.905 154 R CA 1.245 57.443 56.100 0.163 0.000 1.412 154 R CB -1.580 28.756 30.300 0.060 0.000 2.077 154 R HN 0.341 nan 8.270 nan 0.000 0.504 155 D N 0.309 120.930 120.400 0.369 0.000 2.940 155 D HA 0.173 4.816 4.640 0.005 0.000 0.366 155 D C -1.032 175.333 176.300 0.110 0.000 1.446 155 D CA -0.435 53.692 54.000 0.211 0.000 0.780 155 D CB 0.415 41.295 40.800 0.133 0.000 1.206 155 D HN 0.023 nan 8.370 nan 0.000 0.454 156 L N 2.152 123.344 121.223 -0.052 0.000 2.455 156 L HA 0.343 4.686 4.340 0.005 0.000 0.272 156 L C 0.001 176.798 176.870 -0.121 0.000 1.174 156 L CA 0.793 55.469 54.840 -0.273 0.000 0.869 156 L CB -0.100 41.816 42.059 -0.240 0.000 1.130 156 L HN 0.241 nan 8.230 nan 0.000 0.474 157 K N 3.265 123.575 120.400 -0.149 0.000 2.711 157 K HA 0.558 4.882 4.320 0.005 0.000 0.294 157 K C -0.121 176.402 176.600 -0.130 0.000 1.037 157 K CA -0.320 55.907 56.287 -0.101 0.000 0.858 157 K CB 0.432 32.896 32.500 -0.060 0.000 1.521 157 K HN 0.269 nan 8.250 nan 0.000 0.386 158 A N 0.622 123.374 122.820 -0.113 0.000 2.019 158 A HA 0.004 4.327 4.320 0.005 0.000 0.219 158 A C 1.947 179.443 177.584 -0.147 0.000 1.164 158 A CA 2.016 53.971 52.037 -0.135 0.000 0.644 158 A CB -1.208 17.728 19.000 -0.106 0.000 0.805 158 A HN 0.839 nan 8.150 nan 0.000 0.449 159 G N -0.492 108.242 108.800 -0.111 0.000 2.498 159 G HA2 -0.176 3.788 3.960 0.005 0.000 0.219 159 G HA3 -0.176 3.788 3.960 0.005 0.000 0.219 159 G C 1.000 175.830 174.900 -0.118 0.000 1.119 159 G CA 0.889 45.928 45.100 -0.101 0.000 0.766 159 G HN 0.527 nan 8.290 nan 0.000 0.552 160 N N -0.092 118.525 118.700 -0.139 0.000 2.214 160 N HA 0.221 4.964 4.740 0.005 0.000 0.214 160 N C -0.219 175.175 175.510 -0.193 0.000 1.132 160 N CA -0.050 52.910 53.050 -0.150 0.000 0.856 160 N CB 0.856 39.262 38.487 -0.135 0.000 1.020 160 N HN 0.250 nan 8.380 nan 0.000 0.509 161 I N 1.717 122.152 120.570 -0.226 0.000 2.355 161 I HA 0.298 4.471 4.170 0.005 0.000 0.288 161 I C -0.413 175.485 176.117 -0.364 0.000 0.999 161 I CA -0.497 60.640 61.300 -0.273 0.000 1.163 161 I CB 1.261 39.084 38.000 -0.294 0.000 1.316 161 I HN -0.312 nan 8.210 nan 0.000 0.454 162 L N 5.864 126.903 121.223 -0.306 0.000 2.325 162 L HA 0.565 4.909 4.340 0.005 0.000 0.278 162 L C -0.681 176.020 176.870 -0.281 0.000 1.023 162 L CA -0.621 54.039 54.840 -0.299 0.000 0.811 162 L CB 1.481 43.435 42.059 -0.175 0.000 1.249 162 L HN 0.388 nan 8.230 nan 0.000 0.431 163 F N 0.313 120.204 119.950 -0.098 0.000 2.394 163 F HA 0.315 4.845 4.527 0.005 0.000 0.340 163 F C 1.121 176.854 175.800 -0.113 0.000 1.105 163 F CA -0.667 57.278 58.000 -0.090 0.000 1.124 163 F CB 1.881 40.835 39.000 -0.077 0.000 1.145 163 F HN 0.489 nan 8.300 nan 0.000 0.505 164 T N 0.584 115.219 114.554 0.134 0.000 2.874 164 T HA 0.157 4.511 4.350 0.005 0.000 0.281 164 T C 0.993 175.706 174.700 0.021 0.000 0.994 164 T CA -0.851 61.267 62.100 0.031 0.000 1.015 164 T CB 1.159 70.042 68.868 0.025 0.000 1.028 164 T HN 0.528 nan 8.240 nan 0.000 0.523 165 L N 0.734 121.961 121.223 0.006 0.000 2.089 165 L HA -0.106 4.237 4.340 0.005 0.000 0.213 165 L C 1.825 178.692 176.870 -0.005 0.000 1.079 165 L CA 1.956 56.802 54.840 0.011 0.000 0.758 165 L CB -0.886 41.196 42.059 0.038 0.000 0.891 165 L HN 0.750 nan 8.230 nan 0.000 0.433 166 D N -1.209 119.191 120.400 -0.000 0.000 2.340 166 D HA 0.138 4.782 4.640 0.005 0.000 0.220 166 D C 1.539 177.824 176.300 -0.025 0.000 1.039 166 D CA 0.904 54.898 54.000 -0.010 0.000 0.866 166 D CB 0.261 41.061 40.800 -0.001 0.000 0.913 166 D HN 0.488 nan 8.370 nan 0.000 0.523 167 G N 1.477 110.257 108.800 -0.033 0.000 2.141 167 G HA2 -0.195 3.769 3.960 0.005 0.000 0.231 167 G HA3 -0.195 3.769 3.960 0.005 0.000 0.231 167 G C -0.088 174.817 174.900 0.008 0.000 0.984 167 G CA -0.191 44.870 45.100 -0.064 0.000 0.660 167 G HN 0.209 nan 8.290 nan 0.000 0.525 168 D N -0.109 120.321 120.400 0.050 0.000 2.478 168 D HA 0.697 5.340 4.640 0.005 0.000 0.263 168 D C 0.821 177.207 176.300 0.143 0.000 1.153 168 D CA 0.254 54.297 54.000 0.073 0.000 1.038 168 D CB 1.559 42.378 40.800 0.032 0.000 1.120 168 D HN 0.595 nan 8.370 nan 0.000 0.564 169 I N -3.082 117.540 120.570 0.086 0.000 2.846 169 I HA 0.558 4.731 4.170 0.005 0.000 0.307 169 I C -0.852 175.265 176.117 0.000 0.000 1.053 169 I CA -0.636 60.681 61.300 0.028 0.000 1.050 169 I CB 1.779 39.747 38.000 -0.054 0.000 1.239 169 I HN 0.039 nan 8.210 nan 0.000 0.439 170 K N 3.333 123.711 120.400 -0.035 0.000 2.482 170 K HA 0.532 4.856 4.320 0.005 0.000 0.251 170 K C -1.623 174.957 176.600 -0.033 0.000 0.936 170 K CA -0.902 55.383 56.287 -0.005 0.000 0.791 170 K CB 2.453 34.959 32.500 0.012 0.000 1.213 170 K HN 0.608 nan 8.250 nan 0.000 0.428 171 L N 2.618 123.848 121.223 0.011 0.000 2.331 171 L HA 0.510 4.853 4.340 0.005 0.000 0.278 171 L C -0.544 176.339 176.870 0.022 0.000 1.106 171 L CA 0.545 55.370 54.840 -0.024 0.000 0.824 171 L CB 0.848 42.920 42.059 0.022 0.000 1.142 171 L HN 0.860 nan 8.230 nan 0.000 0.443 172 A N 3.193 125.945 122.820 -0.114 0.000 2.475 172 A HA 0.641 4.964 4.320 0.005 0.000 0.281 172 A C -0.459 176.922 177.584 -0.338 0.000 1.263 172 A CA -0.156 51.804 52.037 -0.128 0.000 0.776 172 A CB 0.580 19.553 19.000 -0.044 0.000 1.347 172 A HN 0.739 nan 8.150 nan 0.000 0.443 173 D N -1.702 118.556 120.400 -0.236 0.000 3.437 173 D HA -0.144 4.499 4.640 0.005 0.000 0.243 173 D C -0.783 175.228 176.300 -0.481 0.000 1.104 173 D CA 0.676 54.549 54.000 -0.213 0.000 1.009 173 D CB -1.397 39.340 40.800 -0.105 0.000 0.937 173 D HN 0.422 nan 8.370 nan 0.000 0.417 174 F N 0.086 119.966 119.950 -0.118 0.000 2.713 174 F HA 0.360 4.891 4.527 0.005 0.000 0.294 174 F C 2.231 177.954 175.800 -0.128 0.000 1.152 174 F CA 0.089 57.955 58.000 -0.223 0.000 1.385 174 F CB 0.512 39.428 39.000 -0.139 0.000 0.981 174 F HN 0.344 nan 8.300 nan 0.000 0.514 175 G N 0.227 109.026 108.800 -0.001 0.000 2.443 175 G HA2 -0.132 3.832 3.960 0.005 0.000 0.219 175 G HA3 -0.132 3.832 3.960 0.005 0.000 0.219 175 G C 1.276 176.185 174.900 0.015 0.000 1.131 175 G CA 1.391 46.515 45.100 0.040 0.000 0.775 175 G HN 0.376 nan 8.290 nan 0.000 0.547 176 V N -2.392 117.507 119.914 -0.025 0.000 3.159 176 V HA 0.434 4.558 4.120 0.005 0.000 0.333 176 V C 0.489 176.569 176.094 -0.025 0.000 1.424 176 V CA -0.586 61.701 62.300 -0.021 0.000 1.125 176 V CB 0.012 31.827 31.823 -0.013 0.000 1.075 176 V HN 0.029 nan 8.190 nan 0.000 0.482 177 S N 2.001 117.687 115.700 -0.025 0.000 2.579 177 S HA 0.699 5.172 4.470 0.005 0.000 0.275 177 S C 0.445 175.057 174.600 0.020 0.000 1.345 177 S CA 0.459 58.666 58.200 0.012 0.000 1.031 177 S CB 1.176 64.439 63.200 0.104 0.000 0.892 177 S HN 1.111 nan 8.310 nan 0.000 0.529 178 A N 2.017 124.851 122.820 0.024 0.000 2.330 178 A HA 0.648 4.971 4.320 0.005 0.000 0.327 178 A C -0.283 177.319 177.584 0.029 0.000 1.155 178 A CA -0.721 51.317 52.037 0.003 0.000 0.803 178 A CB 0.752 19.729 19.000 -0.038 0.000 1.208 178 A HN 0.708 nan 8.150 nan 0.000 0.477 179 K N 2.298 122.712 120.400 0.023 0.000 2.507 179 K HA 0.272 4.596 4.320 0.005 0.000 0.253 179 K C -0.579 176.044 176.600 0.038 0.000 0.969 179 K CA -0.521 55.789 56.287 0.039 0.000 0.908 179 K CB 0.543 33.055 32.500 0.020 0.000 1.127 179 K HN 0.700 nan 8.250 nan 0.000 0.437 180 N N 1.985 120.725 118.700 0.066 0.000 2.314 180 N HA -0.068 4.676 4.740 0.005 0.000 0.200 180 N C 0.970 176.516 175.510 0.059 0.000 1.135 180 N CA 0.448 53.537 53.050 0.064 0.000 0.835 180 N CB 0.656 39.205 38.487 0.102 0.000 0.989 180 N HN 0.721 nan 8.380 nan 0.000 0.478 181 T N -1.461 113.121 114.554 0.048 0.000 2.777 181 T HA -0.117 4.236 4.350 0.005 0.000 0.266 181 T C 1.962 176.679 174.700 0.029 0.000 1.040 181 T CA 0.708 62.828 62.100 0.034 0.000 1.141 181 T CB 0.108 68.990 68.868 0.024 0.000 0.868 181 T HN 0.120 nan 8.240 nan 0.000 0.444 182 R N 0.919 121.436 120.500 0.027 0.000 2.090 182 R HA -0.055 4.289 4.340 0.005 0.000 0.228 182 R C 2.534 178.849 176.300 0.025 0.000 1.110 182 R CA 1.631 57.746 56.100 0.024 0.000 0.973 182 R CB -0.697 29.617 30.300 0.024 0.000 0.869 182 R HN 0.507 nan 8.270 nan 0.000 0.440 183 T N 0.511 115.081 114.554 0.026 0.000 2.684 183 T HA -0.159 4.194 4.350 0.005 0.000 0.267 183 T C 1.968 176.688 174.700 0.034 0.000 1.036 183 T CA 1.751 63.867 62.100 0.027 0.000 1.148 183 T CB -0.343 68.540 68.868 0.025 0.000 0.863 183 T HN 0.056 nan 8.240 nan 0.000 0.436 184 I N 1.082 121.676 120.570 0.039 0.000 2.202 184 I HA -0.152 4.022 4.170 0.005 0.000 0.242 184 I C 3.090 179.229 176.117 0.037 0.000 1.091 184 I CA 0.995 62.321 61.300 0.043 0.000 1.368 184 I CB -1.632 36.395 38.000 0.046 0.000 1.058 184 I HN 0.384 nan 8.210 nan 0.000 0.410 185 Q N -0.224 119.593 119.800 0.028 0.000 2.135 185 Q HA -0.273 4.071 4.340 0.005 0.000 0.204 185 Q C 2.716 178.730 176.000 0.024 0.000 0.981 185 Q CA 2.229 58.044 55.803 0.021 0.000 0.856 185 Q CB -1.065 27.682 28.738 0.015 0.000 0.902 185 Q HN 0.917 nan 8.270 nan 0.000 0.425 186 R N 0.446 120.962 120.500 0.028 0.000 2.093 186 R HA 0.060 4.403 4.340 0.005 0.000 0.224 186 R C 2.425 178.754 176.300 0.048 0.000 1.101 186 R CA 1.890 58.009 56.100 0.032 0.000 0.979 186 R CB -1.649 28.666 30.300 0.026 0.000 0.877 186 R HN 0.608 nan 8.270 nan 0.000 0.441 187 R N 1.196 121.726 120.500 0.050 0.000 2.080 187 R HA -0.134 4.209 4.340 0.005 0.000 0.236 187 R C 2.076 178.436 176.300 0.100 0.000 1.137 187 R CA 1.798 57.935 56.100 0.063 0.000 0.943 187 R CB -1.489 28.843 30.300 0.052 0.000 0.846 187 R HN 0.612 nan 8.270 nan 0.000 0.431 188 D N 0.158 120.616 120.400 0.097 0.000 2.348 188 D HA -0.002 4.641 4.640 0.005 0.000 0.216 188 D C -0.099 176.292 176.300 0.152 0.000 0.970 188 D CA 0.594 54.680 54.000 0.143 0.000 0.889 188 D CB -0.271 40.579 40.800 0.083 0.000 0.912 188 D HN 0.391 nan 8.370 nan 0.000 0.524 189 S N 0.088 115.841 115.700 0.089 0.000 2.443 189 S HA 0.303 4.776 4.470 0.005 0.000 0.284 189 S C -0.486 174.194 174.600 0.133 0.000 1.206 189 S CA -0.501 57.714 58.200 0.026 0.000 1.074 189 S CB -0.627 62.583 63.200 0.017 0.000 0.963 189 S HN 0.195 nan 8.310 nan 0.000 0.501 190 F N 4.139 124.091 119.950 0.004 0.000 2.631 190 F HA 0.751 5.281 4.527 0.005 0.000 0.308 190 F C -1.291 174.513 175.800 0.005 0.000 1.097 190 F CA -1.354 56.650 58.000 0.007 0.000 0.952 190 F CB 0.981 39.988 39.000 0.012 0.000 1.307 190 F HN 0.184 nan 8.300 nan 0.000 0.450 191 I N 1.585 122.281 120.570 0.211 0.000 2.957 191 I HA 0.762 4.935 4.170 0.005 0.000 0.310 191 I C 0.594 176.854 176.117 0.239 0.000 1.063 191 I CA -0.163 61.208 61.300 0.118 0.000 1.033 191 I CB 1.380 39.413 38.000 0.055 0.000 1.230 191 I HN 1.157 nan 8.210 nan 0.000 0.447 192 G N 2.886 111.786 108.800 0.167 0.000 2.860 192 G HA2 -0.173 3.790 3.960 0.005 0.000 0.553 192 G HA3 -0.173 3.790 3.960 0.005 0.000 0.553 192 G C -0.331 174.677 174.900 0.179 0.000 1.439 192 G CA -0.725 44.474 45.100 0.164 0.000 0.879 192 G HN 0.622 nan 8.290 nan 0.000 0.545 193 T N 3.031 117.628 114.554 0.071 0.000 2.737 193 T HA 0.521 4.874 4.350 0.005 0.000 0.296 193 T C -1.721 172.823 174.700 -0.259 0.000 0.922 193 T CA -0.149 61.842 62.100 -0.181 0.000 1.079 193 T CB 1.568 70.172 68.868 -0.440 0.000 0.892 193 T HN 0.594 nan 8.240 nan 0.000 0.514 194 P HA 0.251 nan 4.420 nan 0.000 0.214 194 P C 0.010 177.184 177.300 -0.212 0.000 1.849 194 P CA -0.508 62.486 63.100 -0.177 0.000 1.022 194 P CB -0.228 31.166 31.700 -0.509 0.000 1.912 195 Y N -0.747 119.433 120.300 -0.200 0.000 2.333 195 Y HA -0.092 4.461 4.550 0.005 0.000 0.290 195 Y C 1.708 177.300 175.900 -0.513 0.000 1.144 195 Y CA 0.909 58.654 58.100 -0.592 0.000 1.228 195 Y CB -0.111 37.580 38.460 -1.280 0.000 0.985 195 Y HN 0.321 nan 8.280 nan 0.000 0.542 196 W N -0.999 120.336 121.300 0.058 0.000 3.220 196 W HA 0.238 4.902 4.660 0.006 0.000 0.328 196 W C 0.381 176.878 176.519 -0.038 0.000 1.205 196 W CA -0.447 56.908 57.345 0.017 0.000 1.773 196 W CB -0.173 29.297 29.460 0.017 0.000 1.086 196 W HN -0.043 nan 8.180 nan 0.000 0.622 197 M N 1.705 121.358 119.600 0.088 0.000 2.200 197 M HA 0.398 4.881 4.480 0.005 0.000 0.355 197 M C 0.597 176.889 176.300 -0.013 0.000 1.283 197 M CA 0.135 55.431 55.300 -0.008 0.000 1.124 197 M CB 0.844 33.361 32.600 -0.139 0.000 1.625 197 M HN -0.116 nan 8.290 nan 0.000 0.463 198 A N 7.065 129.883 122.820 -0.004 0.000 2.498 198 A HA 0.300 4.623 4.320 0.005 0.000 0.239 198 A C -2.027 175.545 177.584 -0.021 0.000 1.068 198 A CA -1.214 50.820 52.037 -0.006 0.000 0.766 198 A CB -0.470 18.529 19.000 -0.001 0.000 1.003 198 A HN 0.745 nan 8.150 nan 0.000 0.497 199 P HA -0.176 nan 4.420 nan 0.000 0.218 199 P C 1.308 178.599 177.300 -0.015 0.000 1.149 199 P CA 1.454 64.543 63.100 -0.020 0.000 0.817 199 P CB 0.115 31.805 31.700 -0.016 0.000 0.785 200 E N 0.042 120.234 120.200 -0.012 0.000 2.204 200 E HA -0.092 4.261 4.350 0.005 0.000 0.194 200 E C 1.710 178.307 176.600 -0.006 0.000 0.989 200 E CA 1.252 57.647 56.400 -0.008 0.000 0.824 200 E CB -1.299 28.395 29.700 -0.010 0.000 0.756 200 E HN 0.113 nan 8.360 nan 0.000 0.477 201 V N 1.495 121.402 119.914 -0.011 0.000 2.407 201 V HA -0.166 3.957 4.120 0.005 0.000 0.245 201 V C 2.750 178.837 176.094 -0.013 0.000 1.041 201 V CA 1.183 63.477 62.300 -0.010 0.000 1.040 201 V CB -0.267 31.543 31.823 -0.021 0.000 0.671 201 V HN 0.078 nan 8.190 nan 0.000 0.455 202 V N -0.272 119.624 119.914 -0.030 0.000 2.282 202 V HA -0.302 3.822 4.120 0.005 0.000 0.249 202 V C 2.285 178.378 176.094 -0.001 0.000 1.057 202 V CA 1.908 64.192 62.300 -0.027 0.000 1.032 202 V CB -0.594 31.206 31.823 -0.038 0.000 0.645 202 V HN 0.440 nan 8.190 nan 0.000 0.447 203 M N -1.502 118.097 119.600 -0.001 0.000 2.628 203 M HA 0.150 4.633 4.480 0.005 0.000 0.232 203 M C 0.879 177.185 176.300 0.011 0.000 1.128 203 M CA 0.108 55.411 55.300 0.004 0.000 1.040 203 M CB -1.359 31.241 32.600 -0.000 0.000 1.608 203 M HN 0.608 nan 8.290 nan 0.000 0.507 204 C N 2.504 121.814 119.300 0.017 0.000 4.354 204 C HA -0.104 4.359 4.460 0.005 0.000 0.307 204 C C 0.638 175.640 174.990 0.019 0.000 1.318 204 C CA 0.216 59.248 59.018 0.023 0.000 2.060 204 C CB -2.353 25.401 27.740 0.024 0.000 1.283 204 C HN 0.503 nan 8.230 nan 0.000 0.723 205 E N -0.340 119.870 120.200 0.016 0.000 3.157 205 E HA 0.129 4.482 4.350 0.005 0.000 0.203 205 E C 0.867 177.476 176.600 0.014 0.000 0.982 205 E CA 0.437 56.846 56.400 0.015 0.000 1.217 205 E CB 0.642 30.347 29.700 0.008 0.000 1.123 205 E HN 0.880 nan 8.360 nan 0.000 0.457 206 T N -1.923 112.643 114.554 0.021 0.000 2.754 206 T HA 0.088 4.441 4.350 0.005 0.000 0.286 206 T C 1.677 176.396 174.700 0.031 0.000 0.997 206 T CA 0.153 62.263 62.100 0.018 0.000 0.982 206 T CB 1.392 70.274 68.868 0.023 0.000 1.027 206 T HN 0.009 nan 8.240 nan 0.000 0.529 207 S N -0.002 115.709 115.700 0.019 0.000 2.419 207 S HA -0.142 4.331 4.470 0.005 0.000 0.233 207 S C 1.957 176.615 174.600 0.096 0.000 1.016 207 S CA 0.766 58.987 58.200 0.036 0.000 0.974 207 S CB -0.712 62.484 63.200 -0.006 0.000 0.786 207 S HN 0.632 nan 8.310 nan 0.000 0.492 208 K N 1.062 121.515 120.400 0.089 0.000 2.211 208 K HA 0.032 4.355 4.320 0.005 0.000 0.203 208 K C 1.538 178.264 176.600 0.211 0.000 1.050 208 K CA 1.395 57.764 56.287 0.137 0.000 0.945 208 K CB -0.694 31.860 32.500 0.090 0.000 0.732 208 K HN 0.663 nan 8.250 nan 0.000 0.451 209 D N -0.823 119.657 120.400 0.135 0.000 2.380 209 D HA 0.110 4.753 4.640 0.005 0.000 0.212 209 D C 0.596 176.939 176.300 0.072 0.000 1.021 209 D CA 0.154 54.202 54.000 0.080 0.000 0.884 209 D CB 0.243 41.068 40.800 0.041 0.000 1.001 209 D HN 0.230 nan 8.370 nan 0.000 0.506 210 R N 1.083 121.654 120.500 0.118 0.000 2.641 210 R HA 0.142 4.485 4.340 0.005 0.000 0.269 210 R C -1.574 174.845 176.300 0.198 0.000 1.074 210 R CA -1.138 55.033 56.100 0.118 0.000 1.133 210 R CB 0.422 30.788 30.300 0.110 0.000 1.029 210 R HN -0.126 nan 8.270 nan 0.000 0.488 211 P HA -0.154 nan 4.420 nan 0.000 0.225 211 P C 0.619 178.076 177.300 0.262 0.000 1.148 211 P CA 0.908 64.110 63.100 0.170 0.000 0.779 211 P CB -0.034 31.716 31.700 0.084 0.000 0.780 212 Y N 1.544 121.915 120.300 0.117 0.000 2.069 212 Y HA -0.294 4.259 4.550 0.005 0.000 0.278 212 Y C 1.834 177.744 175.900 0.018 0.000 1.175 212 Y CA 1.977 60.111 58.100 0.057 0.000 1.134 212 Y CB -0.626 37.851 38.460 0.028 0.000 0.965 212 Y HN -0.088 nan 8.280 nan 0.000 0.498 213 D N -1.267 119.218 120.400 0.142 0.000 2.183 213 D HA -0.153 4.490 4.640 0.005 0.000 0.203 213 D C 1.914 178.048 176.300 -0.276 0.000 0.969 213 D CA 1.292 55.230 54.000 -0.103 0.000 0.842 213 D CB -0.485 40.203 40.800 -0.187 0.000 0.957 213 D HN 0.483 nan 8.370 nan 0.000 0.484 214 Y N 1.315 121.519 120.300 -0.160 0.000 2.274 214 Y HA -0.057 4.496 4.550 0.005 0.000 0.290 214 Y C 2.263 178.002 175.900 -0.267 0.000 1.145 214 Y CA 0.788 58.652 58.100 -0.393 0.000 1.203 214 Y CB -0.180 37.877 38.460 -0.672 0.000 0.984 214 Y HN -0.118 nan 8.280 nan 0.000 0.533 215 K N 0.079 120.469 120.400 -0.016 0.000 2.360 215 K HA -0.108 4.215 4.320 0.005 0.000 0.201 215 K C 2.278 178.899 176.600 0.035 0.000 1.046 215 K CA 0.644 56.946 56.287 0.026 0.000 0.945 215 K CB -0.251 32.232 32.500 -0.028 0.000 0.750 215 K HN 0.319 nan 8.250 nan 0.000 0.464 216 A N 1.999 124.801 122.820 -0.030 0.000 1.948 216 A HA -0.238 4.085 4.320 0.005 0.000 0.220 216 A C 1.539 179.202 177.584 0.133 0.000 1.177 216 A CA 1.950 53.994 52.037 0.011 0.000 0.636 216 A CB -0.357 18.614 19.000 -0.049 0.000 0.815 216 A HN 0.196 nan 8.150 nan 0.000 0.449 217 D N -0.390 120.110 120.400 0.168 0.000 2.178 217 D HA -0.091 4.552 4.640 0.005 0.000 0.201 217 D C 2.007 178.433 176.300 0.210 0.000 0.980 217 D CA 1.306 55.444 54.000 0.230 0.000 0.842 217 D CB -0.329 40.704 40.800 0.388 0.000 0.948 217 D HN 0.252 nan 8.370 nan 0.000 0.472 218 V N 0.765 120.814 119.914 0.225 0.000 2.427 218 V HA -0.178 3.946 4.120 0.005 0.000 0.248 218 V C 2.158 178.333 176.094 0.135 0.000 1.051 218 V CA 1.110 63.511 62.300 0.169 0.000 1.048 218 V CB -0.410 31.510 31.823 0.161 0.000 0.666 218 V HN 0.390 nan 8.190 nan 0.000 0.456 219 W N 1.202 122.502 121.300 -0.001 0.000 2.355 219 W HA -0.205 4.458 4.660 0.004 0.000 0.309 219 W C 2.491 179.001 176.519 -0.014 0.000 1.206 219 W CA 2.109 59.440 57.345 -0.023 0.000 1.284 219 W CB -0.507 28.933 29.460 -0.033 0.000 1.145 219 W HN 0.331 nan 8.180 nan 0.000 0.502 220 S N 1.404 117.260 115.700 0.260 0.000 2.383 220 S HA -0.237 4.236 4.470 0.005 0.000 0.229 220 S C 1.718 176.318 174.600 -0.000 0.000 1.030 220 S CA 1.479 59.758 58.200 0.133 0.000 1.002 220 S CB -0.855 62.422 63.200 0.129 0.000 0.829 220 S HN 0.280 nan 8.310 nan 0.000 0.467 221 L N 2.363 123.592 121.223 0.010 0.000 2.012 221 L HA -0.042 4.301 4.340 0.005 0.000 0.210 221 L C 2.282 179.130 176.870 -0.036 0.000 1.073 221 L CA 2.176 57.016 54.840 0.001 0.000 0.748 221 L CB -1.406 40.694 42.059 0.067 0.000 0.891 221 L HN 0.292 nan 8.230 nan 0.000 0.431 222 G N -0.049 108.678 108.800 -0.122 0.000 2.440 222 G HA2 -0.242 3.721 3.960 0.005 0.000 0.218 222 G HA3 -0.242 3.721 3.960 0.005 0.000 0.218 222 G C 1.516 176.259 174.900 -0.262 0.000 1.154 222 G CA 1.048 46.014 45.100 -0.222 0.000 0.767 222 G HN 0.398 nan 8.290 nan 0.000 0.552 223 I N 1.496 121.884 120.570 -0.302 0.000 2.252 223 I HA -0.095 4.078 4.170 0.005 0.000 0.245 223 I C 2.873 178.911 176.117 -0.132 0.000 1.102 223 I CA 1.422 62.586 61.300 -0.227 0.000 1.385 223 I CB -1.597 36.320 38.000 -0.139 0.000 1.064 223 I HN 0.111 nan 8.210 nan 0.000 0.414 224 T N 1.813 116.308 114.554 -0.098 0.000 2.788 224 T HA -0.088 4.265 4.350 0.005 0.000 0.268 224 T C 2.146 176.804 174.700 -0.069 0.000 1.044 224 T CA 1.020 63.072 62.100 -0.079 0.000 1.139 224 T CB -0.300 68.520 68.868 -0.079 0.000 0.867 224 T HN 0.242 nan 8.240 nan 0.000 0.454 225 L N 0.277 121.470 121.223 -0.049 0.000 2.046 225 L HA -0.029 4.315 4.340 0.005 0.000 0.208 225 L C 2.474 179.343 176.870 -0.002 0.000 1.077 225 L CA 1.239 56.085 54.840 0.009 0.000 0.747 225 L CB -0.636 41.493 42.059 0.117 0.000 0.896 225 L HN 0.267 nan 8.230 nan 0.000 0.432 226 I N -0.207 120.298 120.570 -0.109 0.000 2.226 226 I HA -0.288 3.886 4.170 0.005 0.000 0.245 226 I C 2.654 178.697 176.117 -0.122 0.000 1.100 226 I CA 1.336 62.524 61.300 -0.186 0.000 1.374 226 I CB -0.375 37.485 38.000 -0.234 0.000 1.057 226 I HN 0.367 nan 8.210 nan 0.000 0.413 227 E N 1.331 121.474 120.200 -0.095 0.000 2.097 227 E HA -0.265 4.088 4.350 0.005 0.000 0.196 227 E C 2.319 178.887 176.600 -0.053 0.000 1.000 227 E CA 1.544 57.900 56.400 -0.073 0.000 0.804 227 E CB -0.042 29.616 29.700 -0.069 0.000 0.740 227 E HN 0.449 nan 8.360 nan 0.000 0.454 228 M N -0.213 119.360 119.600 -0.045 0.000 2.319 228 M HA -0.041 4.443 4.480 0.005 0.000 0.265 228 M C 2.285 178.593 176.300 0.014 0.000 1.068 228 M CA 1.070 56.360 55.300 -0.017 0.000 1.118 228 M CB 0.102 32.687 32.600 -0.026 0.000 1.395 228 M HN 0.171 nan 8.290 nan 0.000 0.435 229 A N 0.317 123.119 122.820 -0.031 0.000 2.016 229 A HA -0.063 4.260 4.320 0.005 0.000 0.217 229 A C 1.501 179.159 177.584 0.123 0.000 1.162 229 A CA 1.154 53.166 52.037 -0.042 0.000 0.662 229 A CB -0.134 18.574 19.000 -0.486 0.000 0.812 229 A HN 0.541 nan 8.150 nan 0.000 0.450 230 E N -1.611 118.612 120.200 0.039 0.000 2.759 230 E HA 0.387 4.741 4.350 0.005 0.000 0.220 230 E C 0.218 176.809 176.600 -0.014 0.000 0.974 230 E CA 0.160 56.589 56.400 0.049 0.000 1.148 230 E CB 0.367 30.082 29.700 0.026 0.000 1.059 230 E HN 0.458 nan 8.360 nan 0.000 0.493 231 I N -0.143 120.415 120.570 -0.019 0.000 4.205 231 I HA -0.415 3.759 4.170 0.005 0.000 0.094 231 I C 0.260 176.310 176.117 -0.112 0.000 0.521 231 I CA 1.669 62.937 61.300 -0.053 0.000 1.179 231 I CB -0.850 37.119 38.000 -0.052 0.000 1.046 231 I HN 0.147 nan 8.210 nan 0.000 0.179 232 E N 2.449 122.534 120.200 -0.191 0.000 2.277 232 E HA 0.443 4.797 4.350 0.005 0.000 0.266 232 E C -2.422 174.100 176.600 -0.129 0.000 0.901 232 E CA -1.731 54.512 56.400 -0.262 0.000 0.782 232 E CB 2.260 31.527 29.700 -0.722 0.000 1.228 232 E HN 0.069 nan 8.360 nan 0.000 0.424 233 P HA 0.223 nan 4.420 nan 0.000 0.276 233 P C -2.615 174.720 177.300 0.058 0.000 1.244 233 P CA -1.693 61.401 63.100 -0.010 0.000 0.801 233 P CB -0.320 31.379 31.700 -0.000 0.000 1.006 234 P HA -0.095 nan 4.420 nan 0.000 0.264 234 P C 0.087 177.213 177.300 -0.290 0.000 1.179 234 P CA 1.128 64.060 63.100 -0.280 0.000 0.763 234 P CB -0.419 30.969 31.700 -0.520 0.000 0.806 235 H N -0.220 118.851 119.070 0.002 0.000 3.237 235 H HA -0.188 4.371 4.556 0.005 0.000 0.231 235 H C 1.536 176.830 175.328 -0.058 0.000 1.148 235 H CA 1.264 57.282 56.048 -0.049 0.000 1.155 235 H CB -2.508 27.254 29.762 0.000 0.000 1.210 235 H HN 0.800 nan 8.280 nan 0.000 0.317 236 H N 1.586 120.697 119.070 0.070 0.000 2.489 236 H HA -0.056 4.503 4.556 0.005 0.000 0.293 236 H C 1.568 176.924 175.328 0.046 0.000 1.066 236 H CA 1.489 57.565 56.048 0.046 0.000 1.305 236 H CB 0.155 29.927 29.762 0.017 0.000 1.386 236 H HN 0.589 nan 8.280 nan 0.000 0.551 237 E N 2.030 121.995 120.200 -0.392 0.000 2.427 237 E HA 0.018 4.371 4.350 0.005 0.000 0.196 237 E C 0.745 177.306 176.600 -0.066 0.000 1.028 237 E CA -0.143 56.140 56.400 -0.195 0.000 0.864 237 E CB -0.275 29.266 29.700 -0.264 0.000 0.813 237 E HN 0.473 nan 8.360 nan 0.000 0.514 238 L N 1.880 123.081 121.223 -0.036 0.000 2.439 238 L HA 0.159 4.502 4.340 0.005 0.000 0.261 238 L C 0.928 177.798 176.870 0.000 0.000 1.153 238 L CA -0.754 54.076 54.840 -0.016 0.000 0.808 238 L CB 0.251 42.300 42.059 -0.016 0.000 1.126 238 L HN 0.002 nan 8.230 nan 0.000 0.460 239 N N 2.135 120.832 118.700 -0.005 0.000 2.359 239 N HA -0.030 4.714 4.740 0.005 0.000 0.261 239 N C -1.819 173.694 175.510 0.004 0.000 1.267 239 N CA -0.910 52.140 53.050 0.000 0.000 0.864 239 N CB 1.321 39.804 38.487 -0.006 0.000 1.063 239 N HN 0.286 nan 8.380 nan 0.000 0.474 240 P HA -0.148 nan 4.420 nan 0.000 0.217 240 P C 1.544 178.848 177.300 0.008 0.000 1.148 240 P CA 1.197 64.308 63.100 0.018 0.000 0.834 240 P CB 0.173 31.885 31.700 0.021 0.000 0.783 241 M N -1.595 118.005 119.600 0.000 0.000 2.358 241 M HA -0.119 4.365 4.480 0.005 0.000 0.264 241 M C 1.760 178.051 176.300 -0.016 0.000 1.064 241 M CA 1.558 56.854 55.300 -0.007 0.000 1.093 241 M CB -1.068 31.527 32.600 -0.008 0.000 1.401 241 M HN 0.022 nan 8.290 nan 0.000 0.440 242 R N -1.046 119.441 120.500 -0.021 0.000 2.280 242 R HA 0.104 4.448 4.340 0.005 0.000 0.195 242 R C 2.092 178.357 176.300 -0.058 0.000 0.935 242 R CA 0.052 56.127 56.100 -0.041 0.000 1.033 242 R CB 0.185 30.457 30.300 -0.048 0.000 0.964 242 R HN 0.156 nan 8.270 nan 0.000 0.489 243 V N 1.065 120.960 119.914 -0.032 0.000 2.307 243 V HA -0.230 3.893 4.120 0.005 0.000 0.245 243 V C 2.023 178.100 176.094 -0.028 0.000 1.045 243 V CA 1.456 63.742 62.300 -0.023 0.000 1.024 243 V CB -0.259 31.593 31.823 0.049 0.000 0.651 243 V HN 0.190 nan 8.190 nan 0.000 0.449 244 L N -0.725 120.488 121.223 -0.017 0.000 2.017 244 L HA -0.127 4.216 4.340 0.005 0.000 0.208 244 L C 2.274 179.117 176.870 -0.045 0.000 1.073 244 L CA 1.696 56.523 54.840 -0.022 0.000 0.745 244 L CB -1.355 40.691 42.059 -0.021 0.000 0.894 244 L HN 0.323 nan 8.230 nan 0.000 0.432 245 L N -0.142 121.049 121.223 -0.053 0.000 2.013 245 L HA -0.241 4.102 4.340 0.005 0.000 0.212 245 L C 2.571 179.389 176.870 -0.086 0.000 1.073 245 L CA 1.963 56.766 54.840 -0.061 0.000 0.753 245 L CB -0.699 41.326 42.059 -0.056 0.000 0.890 245 L HN 0.182 nan 8.230 nan 0.000 0.432 246 K N -0.021 120.296 120.400 -0.138 0.000 2.026 246 K HA -0.130 4.194 4.320 0.005 0.000 0.208 246 K C 1.947 178.448 176.600 -0.164 0.000 1.048 246 K CA 2.051 58.196 56.287 -0.237 0.000 0.929 246 K CB -0.507 31.684 32.500 -0.514 0.000 0.713 246 K HN 0.490 nan 8.250 nan 0.000 0.439 247 I N 0.481 121.004 120.570 -0.078 0.000 2.163 247 I HA -0.315 3.858 4.170 0.005 0.000 0.243 247 I C 2.320 178.431 176.117 -0.010 0.000 1.085 247 I CA 1.427 62.754 61.300 0.045 0.000 1.347 247 I CB -0.485 37.553 38.000 0.063 0.000 1.044 247 I HN 0.267 nan 8.210 nan 0.000 0.408 248 A N 0.739 123.529 122.820 -0.050 0.000 1.877 248 A HA -0.224 4.099 4.320 0.005 0.000 0.216 248 A C 2.328 179.890 177.584 -0.037 0.000 1.186 248 A CA 1.746 53.749 52.037 -0.058 0.000 0.620 248 A CB -0.444 18.522 19.000 -0.057 0.000 0.822 248 A HN 0.354 nan 8.150 nan 0.000 0.443 249 K N 0.027 120.406 120.400 -0.035 0.000 2.167 249 K HA 0.062 4.386 4.320 0.005 0.000 0.203 249 K C 0.328 176.925 176.600 -0.005 0.000 1.052 249 K CA 0.630 56.901 56.287 -0.025 0.000 0.956 249 K CB -0.020 32.457 32.500 -0.037 0.000 0.735 249 K HN 0.375 nan 8.250 nan 0.000 0.451 250 S N 1.453 117.158 115.700 0.010 0.000 2.616 250 S HA 0.131 4.604 4.470 0.005 0.000 0.277 250 S C -0.003 174.645 174.600 0.080 0.000 1.234 250 S CA -0.770 57.458 58.200 0.046 0.000 1.028 250 S CB 1.299 64.544 63.200 0.076 0.000 0.988 250 S HN 0.056 nan 8.310 nan 0.000 0.522 251 E N 1.909 122.153 120.200 0.074 0.000 2.442 251 E HA 0.123 4.477 4.350 0.005 0.000 0.260 251 E C -2.232 174.452 176.600 0.141 0.000 1.148 251 E CA -1.511 54.942 56.400 0.088 0.000 0.976 251 E CB -0.522 29.209 29.700 0.052 0.000 0.967 251 E HN 0.291 nan 8.360 nan 0.000 0.454 252 P HA 0.078 nan 4.420 nan 0.000 0.267 252 P C -2.269 175.040 177.300 0.015 0.000 1.200 252 P CA -0.670 62.532 63.100 0.170 0.000 0.772 252 P CB -0.257 31.498 31.700 0.092 0.000 0.855 253 P HA 0.144 nan 4.420 nan 0.000 0.272 253 P C -0.566 176.624 177.300 -0.183 0.000 1.230 253 P CA -0.007 63.025 63.100 -0.114 0.000 0.788 253 P CB 0.473 32.062 31.700 -0.185 0.000 0.949 254 T N -1.810 112.645 114.554 -0.164 0.000 2.887 254 T HA 0.543 4.896 4.350 0.005 0.000 0.292 254 T C 0.125 174.701 174.700 -0.207 0.000 1.087 254 T CA -1.039 60.943 62.100 -0.197 0.000 1.009 254 T CB 0.486 69.270 68.868 -0.138 0.000 1.203 254 T HN 0.146 nan 8.240 nan 0.000 0.518 255 L N 1.831 122.892 121.223 -0.269 0.000 2.499 255 L HA 0.342 4.686 4.340 0.005 0.000 0.273 255 L C 1.948 178.780 176.870 -0.064 0.000 1.195 255 L CA -0.280 54.413 54.840 -0.244 0.000 0.882 255 L CB 0.374 42.184 42.059 -0.415 0.000 1.133 255 L HN 1.054 nan 8.230 nan 0.000 0.483 256 A N 3.461 126.277 122.820 -0.008 0.000 1.933 256 A HA -0.131 4.192 4.320 0.005 0.000 0.218 256 A C 1.083 178.706 177.584 0.065 0.000 1.175 256 A CA 1.252 53.307 52.037 0.031 0.000 0.628 256 A CB -0.177 18.852 19.000 0.049 0.000 0.814 256 A HN 0.814 nan 8.150 nan 0.000 0.444 257 Q N -0.678 119.206 119.800 0.140 0.000 2.788 257 Q HA 0.205 4.548 4.340 0.005 0.000 0.261 257 Q C -2.105 173.988 176.000 0.154 0.000 1.029 257 Q CA -1.950 53.920 55.803 0.111 0.000 0.848 257 Q CB 1.398 30.182 28.738 0.076 0.000 1.185 257 Q HN 0.359 nan 8.270 nan 0.000 0.482 258 P HA -0.193 nan 4.420 nan 0.000 0.222 258 P C 1.258 178.608 177.300 0.083 0.000 1.147 258 P CA 1.220 64.407 63.100 0.145 0.000 0.790 258 P CB 0.263 31.990 31.700 0.044 0.000 0.780 259 S N 0.202 115.902 115.700 -0.000 0.000 2.442 259 S HA -0.103 4.371 4.470 0.005 0.000 0.236 259 S C 1.937 176.456 174.600 -0.136 0.000 1.007 259 S CA 0.525 58.698 58.200 -0.046 0.000 0.965 259 S CB -0.949 62.222 63.200 -0.048 0.000 0.773 259 S HN 0.149 nan 8.310 nan 0.000 0.504 260 R N -0.406 119.909 120.500 -0.308 0.000 2.280 260 R HA 0.113 4.457 4.340 0.005 0.000 0.207 260 R C -0.469 175.348 176.300 -0.804 0.000 1.043 260 R CA 0.530 56.217 56.100 -0.687 0.000 1.006 260 R CB -0.018 29.622 30.300 -1.100 0.000 0.885 260 R HN 0.527 nan 8.270 nan 0.000 0.467 261 W N -0.010 121.312 121.300 0.036 0.000 2.844 261 W HA 0.267 4.930 4.660 0.005 0.000 0.340 261 W C 0.179 176.751 176.519 0.089 0.000 1.093 261 W CA -1.102 56.301 57.345 0.098 0.000 1.212 261 W CB 1.066 30.519 29.460 -0.012 0.000 1.422 261 W HN -0.199 nan 8.180 nan 0.000 0.515 262 S N 0.179 116.136 115.700 0.428 0.000 2.584 262 S HA 0.059 4.533 4.470 0.005 0.000 0.270 262 S C 1.298 176.030 174.600 0.220 0.000 1.346 262 S CA 0.145 58.512 58.200 0.279 0.000 1.018 262 S CB 1.289 64.667 63.200 0.297 0.000 0.899 262 S HN 0.637 nan 8.310 nan 0.000 0.542 263 S N 2.214 118.005 115.700 0.152 0.000 2.399 263 S HA -0.170 4.303 4.470 0.005 0.000 0.231 263 S C 1.500 176.180 174.600 0.134 0.000 1.022 263 S CA 1.119 59.383 58.200 0.108 0.000 0.983 263 S CB -0.853 62.398 63.200 0.086 0.000 0.803 263 S HN 0.770 nan 8.310 nan 0.000 0.480 264 N N 1.071 119.897 118.700 0.210 0.000 2.142 264 N HA 0.024 4.768 4.740 0.005 0.000 0.186 264 N C 1.349 176.952 175.510 0.156 0.000 1.023 264 N CA 0.984 54.219 53.050 0.309 0.000 0.852 264 N CB -0.725 38.003 38.487 0.401 0.000 0.998 264 N HN 0.407 nan 8.380 nan 0.000 0.424 265 F N 2.434 122.254 119.950 -0.216 0.000 2.069 265 F HA -0.097 4.433 4.527 0.005 0.000 0.298 265 F C 1.913 177.405 175.800 -0.513 0.000 1.113 265 F CA 1.417 58.904 58.000 -0.856 0.000 1.214 265 F CB -0.510 38.263 39.000 -0.379 0.000 0.978 265 F HN -0.039 nan 8.300 nan 0.000 0.474 266 K N -0.281 120.023 120.400 -0.160 0.000 2.097 266 K HA -0.211 4.112 4.320 0.005 0.000 0.206 266 K C 1.835 178.327 176.600 -0.180 0.000 1.049 266 K CA 1.719 57.859 56.287 -0.244 0.000 0.933 266 K CB -0.387 32.023 32.500 -0.150 0.000 0.717 266 K HN 0.257 nan 8.250 nan 0.000 0.442 267 D N 0.201 120.553 120.400 -0.080 0.000 2.117 267 D HA -0.155 4.488 4.640 0.005 0.000 0.198 267 D C 1.641 177.806 176.300 -0.225 0.000 0.982 267 D CA 0.765 54.728 54.000 -0.062 0.000 0.828 267 D CB -0.024 40.852 40.800 0.128 0.000 0.967 267 D HN 0.103 nan 8.370 nan 0.000 0.464 268 F N 0.703 120.343 119.950 -0.517 0.000 2.091 268 F HA -0.165 4.366 4.527 0.006 0.000 0.299 268 F C 1.981 177.462 175.800 -0.531 0.000 1.103 268 F CA 1.344 58.854 58.000 -0.817 0.000 1.228 268 F CB -0.205 38.288 39.000 -0.843 0.000 0.984 268 F HN -0.001 nan 8.300 nan 0.000 0.477 269 L N -0.172 120.921 121.223 -0.217 0.000 2.079 269 L HA -0.287 4.056 4.340 0.005 0.000 0.210 269 L C 2.558 179.214 176.870 -0.357 0.000 1.081 269 L CA 1.615 56.292 54.840 -0.271 0.000 0.752 269 L CB -0.724 41.137 42.059 -0.330 0.000 0.896 269 L HN -0.069 nan 8.230 nan 0.000 0.433 270 K N -0.711 119.486 120.400 -0.339 0.000 2.211 270 K HA -0.088 4.235 4.320 0.005 0.000 0.203 270 K C 1.964 178.348 176.600 -0.361 0.000 1.050 270 K CA 0.763 56.872 56.287 -0.296 0.000 0.945 270 K CB -0.225 32.141 32.500 -0.223 0.000 0.732 270 K HN 0.280 nan 8.250 nan 0.000 0.451 271 K N -0.093 119.963 120.400 -0.574 0.000 2.217 271 K HA 0.078 4.401 4.320 0.005 0.000 0.202 271 K C 2.180 178.495 176.600 -0.474 0.000 1.051 271 K CA 1.000 56.823 56.287 -0.773 0.000 0.952 271 K CB -0.715 30.868 32.500 -1.528 0.000 0.736 271 K HN 0.303 nan 8.250 nan 0.000 0.453 272 C N 0.236 119.269 119.300 -0.445 0.000 2.538 272 C HA 0.183 4.647 4.460 0.005 0.000 0.281 272 C C 1.491 176.356 174.990 -0.208 0.000 1.320 272 C CA -0.278 58.572 59.018 -0.280 0.000 1.714 272 C CB -0.298 27.257 27.740 -0.307 0.000 2.095 272 C HN 0.234 nan 8.230 nan 0.000 0.497 273 L N 2.343 123.357 121.223 -0.349 0.000 2.466 273 L HA 0.305 4.649 4.340 0.005 0.000 0.248 273 L C -0.321 176.499 176.870 -0.082 0.000 1.240 273 L CA 0.305 54.834 54.840 -0.518 0.000 1.180 273 L CB -0.560 41.075 42.059 -0.705 0.000 1.413 273 L HN 0.309 nan 8.230 nan 0.000 0.406 274 E N 0.980 121.302 120.200 0.203 0.000 2.244 274 E HA 0.220 4.573 4.350 0.005 0.000 0.260 274 E C 0.220 176.993 176.600 0.287 0.000 0.884 274 E CA -0.518 55.998 56.400 0.192 0.000 0.777 274 E CB 1.301 31.048 29.700 0.079 0.000 1.197 274 E HN 0.110 nan 8.360 nan 0.000 0.416 275 K N 2.506 123.037 120.400 0.219 0.000 2.217 275 K HA -0.029 4.294 4.320 0.005 0.000 0.202 275 K C 0.463 177.078 176.600 0.025 0.000 1.051 275 K CA 0.409 56.738 56.287 0.069 0.000 0.952 275 K CB 0.000 32.519 32.500 0.032 0.000 0.736 275 K HN 0.341 nan 8.250 nan 0.000 0.453 276 N N 1.472 120.206 118.700 0.057 0.000 2.402 276 N HA -0.029 4.714 4.740 0.005 0.000 0.259 276 N C 0.802 176.346 175.510 0.056 0.000 1.167 276 N CA 0.098 53.181 53.050 0.055 0.000 0.949 276 N CB 0.782 39.306 38.487 0.062 0.000 1.212 276 N HN -0.238 nan 8.380 nan 0.000 0.493 277 V N 2.963 122.891 119.914 0.024 0.000 2.332 277 V HA -0.249 3.874 4.120 0.005 0.000 0.248 277 V C 1.514 177.632 176.094 0.040 0.000 1.055 277 V CA 1.800 64.076 62.300 -0.040 0.000 1.038 277 V CB -0.405 31.255 31.823 -0.273 0.000 0.651 277 V HN 0.608 nan 8.190 nan 0.000 0.450 278 D N 0.539 120.998 120.400 0.099 0.000 2.149 278 D HA -0.142 4.501 4.640 0.005 0.000 0.198 278 D C 2.141 178.500 176.300 0.097 0.000 0.990 278 D CA 1.747 55.811 54.000 0.106 0.000 0.839 278 D CB -0.239 40.623 40.800 0.104 0.000 0.948 278 D HN 0.499 nan 8.370 nan 0.000 0.460 279 A N 0.423 123.306 122.820 0.104 0.000 2.067 279 A HA -0.058 4.265 4.320 0.005 0.000 0.217 279 A C 1.458 179.165 177.584 0.204 0.000 1.156 279 A CA 0.037 52.156 52.037 0.136 0.000 0.683 279 A CB -0.184 18.884 19.000 0.114 0.000 0.808 279 A HN 0.044 nan 8.150 nan 0.000 0.455 280 R N -0.416 120.183 120.500 0.166 0.000 2.590 280 R HA 0.101 4.445 4.340 0.005 0.000 0.274 280 R C -0.993 175.483 176.300 0.293 0.000 1.061 280 R CA -0.489 55.724 56.100 0.188 0.000 1.081 280 R CB 0.193 30.569 30.300 0.128 0.000 0.984 280 R HN 0.408 nan 8.270 nan 0.000 0.448 281 W N 2.461 123.742 121.300 -0.032 0.000 2.150 281 W HA 0.070 4.732 4.660 0.004 0.000 0.341 281 W C 0.635 177.152 176.519 -0.003 0.000 1.276 281 W CA -0.388 56.939 57.345 -0.030 0.000 1.238 281 W CB 0.592 30.005 29.460 -0.079 0.000 1.128 281 W HN 0.573 nan 8.180 nan 0.000 0.581 282 T N -2.117 112.544 114.554 0.179 0.000 2.849 282 T HA 0.177 4.530 4.350 0.005 0.000 0.284 282 T C 1.351 176.160 174.700 0.182 0.000 1.004 282 T CA 0.157 62.346 62.100 0.149 0.000 1.021 282 T CB 1.025 69.936 68.868 0.071 0.000 1.013 282 T HN 0.529 nan 8.240 nan 0.000 0.527 283 T N -1.133 113.541 114.554 0.199 0.000 2.803 283 T HA -0.171 4.182 4.350 0.005 0.000 0.269 283 T C 2.171 176.957 174.700 0.144 0.000 1.052 283 T CA 1.504 63.708 62.100 0.173 0.000 1.136 283 T CB -0.863 68.080 68.868 0.125 0.000 0.864 283 T HN 0.593 nan 8.240 nan 0.000 0.467 284 S N 1.318 117.080 115.700 0.103 0.000 2.359 284 S HA -0.206 4.267 4.470 0.005 0.000 0.224 284 S C 2.334 176.968 174.600 0.056 0.000 1.035 284 S CA 1.597 59.836 58.200 0.064 0.000 1.018 284 S CB -0.518 62.695 63.200 0.022 0.000 0.876 284 S HN 0.702 nan 8.310 nan 0.000 0.448 285 Q N 0.190 119.997 119.800 0.010 0.000 2.084 285 Q HA -0.047 4.296 4.340 0.005 0.000 0.202 285 Q C 2.297 178.438 176.000 0.235 0.000 0.978 285 Q CA 1.578 57.322 55.803 -0.098 0.000 0.844 285 Q CB -0.319 28.133 28.738 -0.478 0.000 0.898 285 Q HN 0.516 nan 8.270 nan 0.000 0.426 286 L N 0.296 121.760 121.223 0.401 0.000 2.131 286 L HA -0.184 4.160 4.340 0.005 0.000 0.210 286 L C 2.162 179.317 176.870 0.475 0.000 1.092 286 L CA 0.693 55.825 54.840 0.486 0.000 0.759 286 L CB -0.319 41.901 42.059 0.269 0.000 0.903 286 L HN 0.260 nan 8.230 nan 0.000 0.435 287 L N -0.613 120.797 121.223 0.311 0.000 2.261 287 L HA -0.230 4.114 4.340 0.005 0.000 0.216 287 L C 2.221 179.233 176.870 0.236 0.000 1.114 287 L CA 1.133 56.118 54.840 0.242 0.000 0.777 287 L CB -0.304 41.849 42.059 0.155 0.000 0.910 287 L HN 0.396 nan 8.230 nan 0.000 0.440 288 Q N -1.933 118.021 119.800 0.257 0.000 2.360 288 Q HA 0.013 4.356 4.340 0.005 0.000 0.202 288 Q C 0.487 176.663 176.000 0.295 0.000 0.915 288 Q CA -0.107 55.825 55.803 0.215 0.000 0.943 288 Q CB 0.201 29.021 28.738 0.136 0.000 1.064 288 Q HN 0.391 nan 8.270 nan 0.000 0.511 289 H N 1.998 121.282 119.070 0.356 0.000 2.683 289 H HA 0.035 4.595 4.556 0.006 0.000 0.339 289 H C -1.613 173.889 175.328 0.291 0.000 1.081 289 H CA -1.692 54.589 56.048 0.388 0.000 1.432 289 H CB 1.445 31.529 29.762 0.536 0.000 1.462 289 H HN -0.038 nan 8.280 nan 0.000 0.557 290 P HA -0.184 nan 4.420 nan 0.000 0.219 290 P C 1.531 179.006 177.300 0.292 0.000 1.146 290 P CA 0.777 63.976 63.100 0.165 0.000 0.808 290 P CB -0.137 31.598 31.700 0.060 0.000 0.779 291 F N 2.008 122.192 119.950 0.390 0.000 2.202 291 F HA -0.144 4.387 4.527 0.005 0.000 0.301 291 F C 1.735 177.481 175.800 -0.090 0.000 1.082 291 F CA 1.380 59.438 58.000 0.097 0.000 1.313 291 F CB -0.356 38.615 39.000 -0.048 0.000 1.024 291 F HN -0.189 nan 8.300 nan 0.000 0.495 292 V N -2.082 117.823 119.914 -0.016 0.000 3.542 292 V HA 0.198 4.322 4.120 0.005 0.000 0.296 292 V C 0.782 176.849 176.094 -0.045 0.000 1.364 292 V CA 0.517 62.736 62.300 -0.135 0.000 1.118 292 V CB -1.346 30.466 31.823 -0.019 0.000 0.972 292 V HN 0.333 nan 8.190 nan 0.000 0.430 293 T N 1.263 115.817 114.554 0.000 0.000 4.104 293 T HA 0.553 4.906 4.350 0.005 0.000 0.285 293 T C -0.085 174.590 174.700 -0.042 0.000 1.346 293 T CA 0.231 62.334 62.100 0.005 0.000 1.158 293 T CB -0.466 68.425 68.868 0.038 0.000 1.290 293 T HN 1.002 nan 8.240 nan 0.000 0.975 294 V N -0.279 119.593 119.914 -0.070 0.000 2.962 294 V HA 0.821 4.944 4.120 0.005 0.000 0.313 294 V C -0.535 175.524 176.094 -0.058 0.000 1.099 294 V CA -0.900 61.351 62.300 -0.082 0.000 0.971 294 V CB 2.500 34.239 31.823 -0.141 0.000 1.028 294 V HN 0.542 nan 8.190 nan 0.000 0.430 295 D N 0.153 120.523 120.400 -0.049 0.000 2.615 295 D HA 0.213 4.857 4.640 0.005 0.000 0.274 295 D C 0.035 176.314 176.300 -0.035 0.000 1.512 295 D CA 0.371 54.350 54.000 -0.035 0.000 0.803 295 D CB 0.514 41.301 40.800 -0.022 0.000 1.182 295 D HN 0.688 nan 8.370 nan 0.000 0.473 296 S N 0.502 116.175 115.700 -0.045 0.000 2.521 296 S HA 0.394 4.867 4.470 0.005 0.000 0.295 296 S C 0.354 174.924 174.600 -0.052 0.000 1.098 296 S CA -0.586 57.588 58.200 -0.043 0.000 0.999 296 S CB 1.013 64.188 63.200 -0.041 0.000 1.034 296 S HN 0.156 nan 8.310 nan 0.000 0.483 297 N N 4.177 122.850 118.700 -0.046 0.000 2.322 297 N HA 0.036 4.780 4.740 0.005 0.000 0.194 297 N C 1.066 176.540 175.510 -0.061 0.000 1.126 297 N CA -0.066 52.954 53.050 -0.050 0.000 0.845 297 N CB -0.076 38.389 38.487 -0.036 0.000 0.976 297 N HN 0.694 nan 8.380 nan 0.000 0.475 298 K N 1.185 121.551 120.400 -0.057 0.000 2.044 298 K HA -0.092 4.231 4.320 0.005 0.000 0.210 298 K C -0.877 175.681 176.600 -0.070 0.000 1.049 298 K CA 1.536 57.788 56.287 -0.058 0.000 0.927 298 K CB -0.679 31.793 32.500 -0.047 0.000 0.713 298 K HN 0.157 nan 8.250 nan 0.000 0.443 299 P HA -0.185 nan 4.420 nan 0.000 0.217 299 P C 1.099 178.338 177.300 -0.102 0.000 1.148 299 P CA 1.107 64.162 63.100 -0.074 0.000 0.828 299 P CB 0.003 31.661 31.700 -0.069 0.000 0.783 300 I N -0.958 119.540 120.570 -0.120 0.000 2.406 300 I HA -0.089 4.084 4.170 0.005 0.000 0.249 300 I C 2.305 178.278 176.117 -0.240 0.000 1.122 300 I CA 1.184 62.358 61.300 -0.208 0.000 1.431 300 I CB -1.183 36.711 38.000 -0.176 0.000 1.087 300 I HN -0.010 nan 8.210 nan 0.000 0.424 301 R N 0.784 121.192 120.500 -0.154 0.000 2.105 301 R HA -0.185 4.159 4.340 0.005 0.000 0.239 301 R C 2.108 178.334 176.300 -0.123 0.000 1.135 301 R CA 1.346 57.368 56.100 -0.130 0.000 0.967 301 R CB -0.183 30.067 30.300 -0.084 0.000 0.861 301 R HN 0.486 nan 8.270 nan 0.000 0.442 302 E N 0.514 120.649 120.200 -0.108 0.000 2.051 302 E HA -0.206 4.148 4.350 0.005 0.000 0.192 302 E C 1.947 178.482 176.600 -0.108 0.000 0.991 302 E CA 0.973 57.319 56.400 -0.089 0.000 0.799 302 E CB -0.111 29.547 29.700 -0.069 0.000 0.748 302 E HN 0.094 nan 8.360 nan 0.000 0.449 303 L N 1.209 122.343 121.223 -0.148 0.000 1.994 303 L HA -0.181 4.162 4.340 0.005 0.000 0.208 303 L C 2.652 179.405 176.870 -0.196 0.000 1.071 303 L CA 1.633 56.372 54.840 -0.168 0.000 0.745 303 L CB -0.582 41.342 42.059 -0.225 0.000 0.892 303 L HN 0.207 nan 8.230 nan 0.000 0.431 304 I N -2.919 117.481 120.570 -0.284 0.000 2.493 304 I HA 0.045 4.219 4.170 0.005 0.000 0.254 304 I C 2.573 178.611 176.117 -0.132 0.000 1.160 304 I CA 0.870 62.017 61.300 -0.255 0.000 1.445 304 I CB -2.535 35.265 38.000 -0.334 0.000 1.086 304 I HN 0.425 nan 8.210 nan 0.000 0.433 305 A N 0.709 123.462 122.820 -0.112 0.000 1.898 305 A HA -0.204 4.119 4.320 0.005 0.000 0.216 305 A C 2.409 179.962 177.584 -0.052 0.000 1.181 305 A CA 1.763 53.759 52.037 -0.068 0.000 0.620 305 A CB -0.854 18.110 19.000 -0.061 0.000 0.819 305 A HN 0.706 nan 8.150 nan 0.000 0.442 306 E N -0.171 119.994 120.200 -0.057 0.000 2.110 306 E HA -0.112 4.241 4.350 0.005 0.000 0.193 306 E C 2.000 178.581 176.600 -0.032 0.000 0.988 306 E CA 0.922 57.298 56.400 -0.040 0.000 0.804 306 E CB -0.221 29.455 29.700 -0.040 0.000 0.745 306 E HN 0.540 nan 8.360 nan 0.000 0.458 307 A N 0.635 123.430 122.820 -0.042 0.000 2.121 307 A HA -0.004 4.319 4.320 0.005 0.000 0.218 307 A C 1.499 179.077 177.584 -0.011 0.000 1.154 307 A CA 1.375 53.398 52.037 -0.023 0.000 0.679 307 A CB -0.628 18.356 19.000 -0.026 0.000 0.795 307 A HN 0.261 nan 8.150 nan 0.000 0.458 308 K N 0.000 120.390 120.400 -0.017 0.000 2.780 308 K HA 0.000 4.323 4.320 0.005 0.000 0.191 308 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 308 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543