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 3iiy_1_A DATA FIRST_RESID 77 DATA SEQUENCE KCKYSFKCVN SLKEDHNQPL FGVQFNWHSK EGDPLVFATV GSNRVTLYEC DATA SEQUENCE HSQGEIRLLQ SYVDADADEN FYTCAWTYDS NTSHPLLAVA GSRGIIRIIN DATA SEQUENCE PITMQCIKHY VGHGNAINEL KFHPRDPNLL LSVSKDHALR LWNIQTDTLV DATA SEQUENCE AIFGGVEGHR DEVLSADYDL LGEKIMSCGM DHSLKLWRIN SKRMMNAIKE DATA SEQUENCE SYDYNPNKTN RPFISQKIHF PDFSTRDIHR NYVDCVRWLG DLILSKSCEN DATA SEQUENCE AIVCWKPGKM EDDIDKIKPS ESNVTILGRF DYSQCDIWYM RFSTDFWQKM DATA SEQUENCE LALGNQVGKL YVWDLEVEDP HKAKCTTLTH HKCGAAIRQT SFSRDSSILI DATA SEQUENCE AVCDDASIWR WDRL 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 77 K HA 0.000 nan 4.320 nan 0.000 0.191 77 K C 0.000 176.551 176.600 -0.081 0.000 0.988 77 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 77 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 78 C N 2.038 121.289 119.300 -0.081 0.000 2.648 78 C HA 0.193 4.657 4.460 0.008 0.000 0.415 78 C C 1.280 176.133 174.990 -0.229 0.000 1.366 78 C CA 0.082 59.033 59.018 -0.111 0.000 1.756 78 C CB -0.819 26.900 27.740 -0.035 0.000 2.549 78 C HN 0.771 nan 8.230 nan 0.000 0.597 79 K N 3.208 123.315 120.400 -0.488 0.000 2.442 79 K HA -0.069 4.256 4.320 0.008 0.000 0.198 79 K C -0.641 175.547 176.600 -0.687 0.000 1.044 79 K CA 1.260 57.128 56.287 -0.699 0.000 0.948 79 K CB -0.037 31.865 32.500 -0.997 0.000 0.762 79 K HN 0.747 nan 8.250 nan 0.000 0.472 80 Y N -0.047 120.231 120.300 -0.036 0.000 2.328 80 Y HA 0.301 4.855 4.550 0.007 0.000 0.333 80 Y C -0.285 175.548 175.900 -0.112 0.000 0.958 80 Y CA -1.182 56.863 58.100 -0.091 0.000 1.167 80 Y CB 1.659 40.139 38.460 0.034 0.000 1.151 80 Y HN -0.261 nan 8.280 nan 0.000 0.470 81 S N 4.176 119.777 115.700 -0.164 0.000 2.478 81 S HA 0.725 5.199 4.470 0.008 0.000 0.312 81 S C -1.093 173.338 174.600 -0.280 0.000 1.094 81 S CA -0.784 57.355 58.200 -0.101 0.000 1.081 81 S CB 0.664 63.835 63.200 -0.048 0.000 1.007 81 S HN 0.410 nan 8.310 nan 0.000 0.475 82 F N 1.788 121.837 119.950 0.165 0.000 2.561 82 F HA 0.609 5.140 4.527 0.006 0.000 0.321 82 F C 0.274 176.290 175.800 0.361 0.000 1.065 82 F CA -0.934 57.225 58.000 0.264 0.000 0.934 82 F CB 1.620 40.800 39.000 0.301 0.000 1.215 82 F HN 0.347 nan 8.300 nan 0.000 0.471 83 K N 1.511 122.233 120.400 0.537 0.000 2.316 83 K HA 0.489 4.814 4.320 0.008 0.000 0.251 83 K C -1.388 175.334 176.600 0.204 0.000 0.934 83 K CA -0.578 55.940 56.287 0.386 0.000 0.802 83 K CB 1.964 34.581 32.500 0.195 0.000 1.171 83 K HN 0.830 nan 8.250 nan 0.000 0.426 84 C N 5.036 124.183 119.300 -0.255 0.000 2.566 84 C HA 0.234 4.699 4.460 0.008 0.000 0.393 84 C C 1.485 176.302 174.990 -0.289 0.000 1.309 84 C CA -0.284 58.248 59.018 -0.809 0.000 1.801 84 C CB -1.069 25.904 27.740 -1.278 0.000 2.493 84 C HN 0.640 nan 8.230 nan 0.000 0.575 85 V N 3.107 122.890 119.914 -0.218 0.000 3.635 85 V HA 0.428 4.553 4.120 0.008 0.000 0.266 85 V C 0.424 176.458 176.094 -0.100 0.000 1.316 85 V CA 0.528 62.776 62.300 -0.087 0.000 1.060 85 V CB -0.640 31.177 31.823 -0.009 0.000 0.820 85 V HN 0.820 nan 8.190 nan 0.000 0.447 86 N N -0.510 118.088 118.700 -0.170 0.000 3.127 86 N HA 0.533 5.278 4.740 0.008 0.000 0.239 86 N C -1.576 173.738 175.510 -0.326 0.000 1.407 86 N CA 0.528 53.464 53.050 -0.190 0.000 0.891 86 N CB 2.178 40.594 38.487 -0.117 0.000 1.447 86 N HN 0.389 nan 8.380 nan 0.000 0.507 87 S N 0.540 115.978 115.700 -0.437 0.000 2.537 87 S HA 0.828 5.303 4.470 0.008 0.000 0.270 87 S C -1.715 172.528 174.600 -0.595 0.000 1.142 87 S CA -0.554 57.166 58.200 -0.800 0.000 0.870 87 S CB 0.413 62.849 63.200 -1.274 0.000 1.112 87 S HN 0.755 nan 8.310 nan 0.000 0.466 88 L N 0.547 121.401 121.223 -0.616 0.000 2.669 88 L HA 0.867 5.212 4.340 0.008 0.000 0.255 88 L C -1.346 175.305 176.870 -0.366 0.000 1.123 88 L CA -0.877 53.725 54.840 -0.396 0.000 0.941 88 L CB 1.495 43.401 42.059 -0.254 0.000 1.552 88 L HN 0.803 nan 8.230 nan 0.000 0.394 89 K N 0.037 120.301 120.400 -0.228 0.000 2.565 89 K HA 0.436 4.760 4.320 0.008 0.000 0.251 89 K C -1.371 175.145 176.600 -0.140 0.000 0.956 89 K CA -0.422 55.755 56.287 -0.184 0.000 0.809 89 K CB 1.928 34.328 32.500 -0.166 0.000 1.267 89 K HN 0.816 nan 8.250 nan 0.000 0.438 90 E N 1.879 121.977 120.200 -0.170 0.000 2.373 90 E HA -0.025 4.329 4.350 0.008 0.000 0.263 90 E C 0.225 176.641 176.600 -0.306 0.000 1.073 90 E CA -0.019 56.266 56.400 -0.192 0.000 0.894 90 E CB 0.926 30.514 29.700 -0.187 0.000 1.008 90 E HN 0.688 nan 8.360 nan 0.000 0.420 91 D N 0.419 120.721 120.400 -0.165 0.000 2.218 91 D HA -0.232 4.413 4.640 0.008 0.000 0.204 91 D C 1.462 177.704 176.300 -0.096 0.000 0.976 91 D CA 1.511 55.453 54.000 -0.097 0.000 0.853 91 D CB -0.231 40.558 40.800 -0.018 0.000 0.939 91 D HN 0.654 nan 8.370 nan 0.000 0.481 92 H N -1.178 117.891 119.070 -0.001 0.000 2.529 92 H HA 0.179 4.740 4.556 0.008 0.000 0.277 92 H C 0.324 175.645 175.328 -0.012 0.000 0.999 92 H CA 0.656 56.700 56.048 -0.006 0.000 1.256 92 H CB -1.020 28.741 29.762 -0.002 0.000 1.402 92 H HN 0.088 nan 8.280 nan 0.000 0.566 93 N N 0.190 118.782 118.700 -0.181 0.000 2.681 93 N HA -0.215 4.530 4.740 0.008 0.000 0.250 93 N C -0.828 174.720 175.510 0.064 0.000 1.133 93 N CA 0.789 53.800 53.050 -0.065 0.000 0.732 93 N CB -0.515 37.955 38.487 -0.030 0.000 1.107 93 N HN 0.479 nan 8.380 nan 0.000 0.559 94 Q N -0.409 119.571 119.800 0.300 0.000 2.193 94 Q HA 0.454 4.799 4.340 0.008 0.000 0.246 94 Q C -2.334 173.692 176.000 0.043 0.000 0.959 94 Q CA -2.012 53.889 55.803 0.164 0.000 0.904 94 Q CB 0.250 29.055 28.738 0.112 0.000 1.238 94 Q HN -0.006 nan 8.270 nan 0.000 0.469 95 P HA 0.030 nan 4.420 nan 0.000 0.264 95 P C -0.536 176.476 177.300 -0.480 0.000 1.193 95 P CA 0.315 63.153 63.100 -0.437 0.000 0.763 95 P CB 0.298 31.464 31.700 -0.890 0.000 0.810 96 L N 4.374 125.477 121.223 -0.199 0.000 2.283 96 L HA 0.197 4.541 4.340 0.008 0.000 0.287 96 L C 0.901 177.754 176.870 -0.028 0.000 1.073 96 L CA -0.207 54.606 54.840 -0.045 0.000 0.822 96 L CB -0.032 42.085 42.059 0.096 0.000 1.186 96 L HN 0.398 nan 8.230 nan 0.000 0.436 97 F N 1.400 121.465 119.950 0.192 0.000 2.569 97 F HA 0.236 4.767 4.527 0.007 0.000 0.295 97 F C 1.447 177.383 175.800 0.227 0.000 1.115 97 F CA -0.299 57.834 58.000 0.222 0.000 1.450 97 F CB 0.316 39.467 39.000 0.251 0.000 1.107 97 F HN 0.419 nan 8.300 nan 0.000 0.563 98 G N -0.552 108.466 108.800 0.363 0.000 2.706 98 G HA2 0.538 4.503 3.960 0.008 0.000 0.297 98 G HA3 0.538 4.503 3.960 0.008 0.000 0.297 98 G C -2.103 172.919 174.900 0.203 0.000 1.403 98 G CA -0.657 44.596 45.100 0.254 0.000 0.954 98 G HN -0.148 nan 8.290 nan 0.000 0.500 99 V N 1.154 121.165 119.914 0.162 0.000 2.686 99 V HA 0.721 4.846 4.120 0.008 0.000 0.306 99 V C -1.559 174.634 176.094 0.165 0.000 1.065 99 V CA -0.706 61.695 62.300 0.168 0.000 0.894 99 V CB 1.995 33.870 31.823 0.086 0.000 1.004 99 V HN 0.722 nan 8.190 nan 0.000 0.424 100 Q N 5.152 125.102 119.800 0.250 0.000 2.304 100 Q HA 0.456 4.801 4.340 0.008 0.000 0.270 100 Q C -1.192 175.061 176.000 0.421 0.000 1.035 100 Q CA -0.345 55.641 55.803 0.306 0.000 0.781 100 Q CB 2.592 31.547 28.738 0.363 0.000 1.261 100 Q HN 0.714 nan 8.270 nan 0.000 0.444 101 F N 1.800 121.860 119.950 0.184 0.000 2.459 101 F HA 0.084 4.615 4.527 0.007 0.000 0.346 101 F C 1.227 176.770 175.800 -0.428 0.000 1.128 101 F CA -0.033 58.014 58.000 0.079 0.000 1.268 101 F CB 0.596 39.704 39.000 0.181 0.000 1.161 101 F HN 0.399 nan 8.300 nan 0.000 0.583 102 N N 2.925 121.265 118.700 -0.599 0.000 2.402 102 N HA 0.018 4.763 4.740 0.008 0.000 0.252 102 N C -0.058 175.292 175.510 -0.267 0.000 1.118 102 N CA -0.201 52.097 53.050 -1.253 0.000 0.945 102 N CB 0.162 37.570 38.487 -1.798 0.000 1.147 102 N HN 0.424 nan 8.380 nan 0.000 0.495 103 W N 1.768 122.842 121.300 -0.376 0.000 3.256 103 W HA 0.124 4.788 4.660 0.007 0.000 0.269 103 W C 0.378 176.640 176.519 -0.429 0.000 1.310 103 W CA -0.043 57.091 57.345 -0.351 0.000 1.673 103 W CB -0.606 28.693 29.460 -0.269 0.000 1.115 103 W HN 0.749 nan 8.180 nan 0.000 0.686 104 H N -1.087 118.047 119.070 0.106 0.000 2.505 104 H HA 0.120 4.681 4.556 0.008 0.000 0.289 104 H C 1.094 176.407 175.328 -0.026 0.000 1.052 104 H CA 0.109 56.191 56.048 0.058 0.000 1.156 104 H CB -0.080 29.794 29.762 0.187 0.000 1.507 104 H HN -0.223 nan 8.280 nan 0.000 0.548 105 S N 0.846 116.551 115.700 0.008 0.000 2.528 105 S HA 0.175 4.650 4.470 0.008 0.000 0.277 105 S C 0.133 174.723 174.600 -0.018 0.000 1.297 105 S CA -1.085 57.108 58.200 -0.012 0.000 1.052 105 S CB 1.247 64.418 63.200 -0.047 0.000 0.917 105 S HN 0.224 nan 8.310 nan 0.000 0.492 106 K N 1.849 122.246 120.400 -0.005 0.000 2.440 106 K HA 0.021 4.345 4.320 0.008 0.000 0.270 106 K C 0.505 177.092 176.600 -0.022 0.000 0.980 106 K CA -0.053 56.224 56.287 -0.017 0.000 0.953 106 K CB 0.277 32.777 32.500 0.000 0.000 0.925 106 K HN 0.782 nan 8.250 nan 0.000 0.497 107 E N 0.713 120.896 120.200 -0.029 0.000 2.558 107 E HA -0.096 4.259 4.350 0.008 0.000 0.255 107 E C 0.692 177.286 176.600 -0.010 0.000 0.968 107 E CA 0.874 57.258 56.400 -0.026 0.000 0.939 107 E CB -0.061 29.623 29.700 -0.027 0.000 0.921 107 E HN 0.726 nan 8.360 nan 0.000 0.477 108 G N 4.128 112.924 108.800 -0.007 0.000 2.217 108 G HA2 -0.224 3.741 3.960 0.008 0.000 0.246 108 G HA3 -0.224 3.741 3.960 0.008 0.000 0.246 108 G C -0.146 174.764 174.900 0.017 0.000 0.990 108 G CA 0.174 45.278 45.100 0.007 0.000 0.627 108 G HN 0.651 nan 8.290 nan 0.000 0.522 109 D N 2.045 122.453 120.400 0.013 0.000 2.341 109 D HA 0.505 5.149 4.640 0.008 0.000 0.245 109 D C -1.688 174.620 176.300 0.014 0.000 1.106 109 D CA -0.843 53.171 54.000 0.022 0.000 0.905 109 D CB 0.970 41.783 40.800 0.023 0.000 1.202 109 D HN 0.157 nan 8.370 nan 0.000 0.426 110 P HA 0.146 nan 4.420 nan 0.000 0.272 110 P C -0.321 176.981 177.300 0.004 0.000 1.240 110 P CA -0.409 62.671 63.100 -0.035 0.000 0.791 110 P CB 0.559 32.165 31.700 -0.156 0.000 0.978 111 L N 0.746 121.994 121.223 0.043 0.000 2.361 111 L HA 0.237 4.581 4.340 0.008 0.000 0.278 111 L C -0.063 176.979 176.870 0.287 0.000 1.113 111 L CA -0.256 54.698 54.840 0.189 0.000 0.849 111 L CB 0.262 42.459 42.059 0.231 0.000 1.155 111 L HN 0.048 nan 8.230 nan 0.000 0.452 112 V N 4.637 124.699 119.914 0.246 0.000 2.459 112 V HA 0.506 4.631 4.120 0.008 0.000 0.295 112 V C -0.278 175.876 176.094 0.100 0.000 1.029 112 V CA -0.508 61.854 62.300 0.104 0.000 0.874 112 V CB 1.578 33.400 31.823 -0.001 0.000 0.985 112 V HN 0.540 nan 8.190 nan 0.000 0.438 113 F N 2.900 122.764 119.950 -0.143 0.000 2.577 113 F HA 0.989 5.521 4.527 0.009 0.000 0.318 113 F C -0.142 175.754 175.800 0.159 0.000 1.065 113 F CA -1.221 56.629 58.000 -0.250 0.000 0.929 113 F CB 1.721 40.093 39.000 -1.047 0.000 1.237 113 F HN 0.546 nan 8.300 nan 0.000 0.468 114 A N 1.506 124.602 122.820 0.460 0.000 2.342 114 A HA 0.743 5.068 4.320 0.008 0.000 0.323 114 A C -0.397 177.392 177.584 0.342 0.000 1.125 114 A CA -0.305 51.914 52.037 0.303 0.000 0.785 114 A CB 0.877 19.987 19.000 0.182 0.000 1.221 114 A HN 1.091 nan 8.150 nan 0.000 0.463 115 T N -0.814 113.921 114.554 0.302 0.000 2.888 115 T HA 0.704 5.059 4.350 0.008 0.000 0.284 115 T C -0.256 174.562 174.700 0.198 0.000 1.017 115 T CA -0.317 61.961 62.100 0.296 0.000 1.022 115 T CB 1.047 70.141 68.868 0.377 0.000 1.013 115 T HN 1.627 nan 8.240 nan 0.000 0.465 116 V N -0.717 119.319 119.914 0.204 0.000 2.604 116 V HA 1.026 5.150 4.120 0.008 0.000 0.305 116 V C 0.130 176.372 176.094 0.247 0.000 1.043 116 V CA -0.404 62.024 62.300 0.214 0.000 0.888 116 V CB 0.983 32.936 31.823 0.216 0.000 0.995 116 V HN 1.519 nan 8.190 nan 0.000 0.429 117 G N 0.994 109.911 108.800 0.195 0.000 2.579 117 G HA2 0.627 4.592 3.960 0.008 0.000 0.292 117 G HA3 0.627 4.592 3.960 0.008 0.000 0.292 117 G C -0.543 174.276 174.900 -0.135 0.000 1.484 117 G CA 0.476 45.610 45.100 0.058 0.000 0.813 117 G HN 1.789 nan 8.290 nan 0.000 0.515 118 S N -0.493 115.097 115.700 -0.184 0.000 3.525 118 S HA -0.291 4.183 4.470 0.008 0.000 0.629 118 S C 1.154 175.666 174.600 -0.147 0.000 2.621 118 S CA 1.886 59.944 58.200 -0.236 0.000 3.752 118 S CB -0.950 61.906 63.200 -0.573 0.000 0.260 118 S HN 2.301 nan 8.310 nan 0.000 1.214 119 N N 2.177 120.766 118.700 -0.185 0.000 2.376 119 N HA 0.206 4.951 4.740 0.008 0.000 0.249 119 N C 0.014 175.546 175.510 0.037 0.000 1.140 119 N CA 0.163 53.060 53.050 -0.255 0.000 0.870 119 N CB -0.552 37.774 38.487 -0.268 0.000 1.124 119 N HN 0.870 nan 8.380 nan 0.000 0.505 120 R N -2.056 118.592 120.500 0.246 0.000 2.836 120 R HA 0.727 5.072 4.340 0.008 0.000 0.269 120 R C -1.727 174.755 176.300 0.303 0.000 1.010 120 R CA -1.006 55.287 56.100 0.322 0.000 0.930 120 R CB 1.540 31.895 30.300 0.091 0.000 1.218 120 R HN -0.125 nan 8.270 nan 0.000 0.473 121 V N 0.765 120.762 119.914 0.139 0.000 2.656 121 V HA 0.641 4.765 4.120 0.008 0.000 0.307 121 V C -1.347 174.750 176.094 0.004 0.000 1.051 121 V CA -0.213 62.094 62.300 0.012 0.000 0.893 121 V CB 2.362 34.076 31.823 -0.182 0.000 0.999 121 V HN 0.981 nan 8.190 nan 0.000 0.426 122 T N 7.326 121.876 114.554 -0.008 0.000 2.876 122 T HA 0.664 5.019 4.350 0.008 0.000 0.289 122 T C -1.143 173.426 174.700 -0.219 0.000 1.014 122 T CA -0.381 61.639 62.100 -0.135 0.000 0.986 122 T CB 1.483 70.256 68.868 -0.159 0.000 1.021 122 T HN 0.460 nan 8.240 nan 0.000 0.458 123 L N 2.956 123.977 121.223 -0.337 0.000 2.317 123 L HA 0.607 4.952 4.340 0.008 0.000 0.281 123 L C -1.028 175.487 176.870 -0.591 0.000 1.024 123 L CA -0.511 54.151 54.840 -0.296 0.000 0.810 123 L CB 0.669 42.677 42.059 -0.085 0.000 1.240 123 L HN 0.646 nan 8.230 nan 0.000 0.427 124 Y N 0.419 120.418 120.300 -0.502 0.000 2.570 124 Y HA 0.585 5.140 4.550 0.009 0.000 0.345 124 Y C -0.098 175.571 175.900 -0.385 0.000 1.014 124 Y CA -0.868 56.931 58.100 -0.502 0.000 1.063 124 Y CB 1.883 39.883 38.460 -0.767 0.000 1.272 124 Y HN 0.468 nan 8.280 nan 0.000 0.477 125 E N 0.764 120.970 120.200 0.009 0.000 2.199 125 E HA 0.528 4.882 4.350 0.008 0.000 0.269 125 E C -1.562 175.062 176.600 0.040 0.000 0.899 125 E CA -0.655 55.754 56.400 0.014 0.000 0.772 125 E CB 1.045 30.779 29.700 0.057 0.000 1.155 125 E HN 0.679 nan 8.360 nan 0.000 0.408 126 C N 4.377 123.684 119.300 0.011 0.000 2.369 126 C HA 0.493 4.958 4.460 0.008 0.000 0.358 126 C C -0.083 174.753 174.990 -0.257 0.000 1.274 126 C CA -0.570 58.478 59.018 0.049 0.000 1.935 126 C CB -0.458 27.427 27.740 0.241 0.000 2.431 126 C HN 0.684 nan 8.230 nan 0.000 0.545 127 H N 0.253 119.398 119.070 0.125 0.000 2.908 127 H HA 0.428 4.989 4.556 0.008 0.000 0.350 127 H C 0.046 175.421 175.328 0.078 0.000 1.217 127 H CA -0.282 55.819 56.048 0.089 0.000 1.168 127 H CB 1.713 31.516 29.762 0.068 0.000 1.891 127 H HN 0.671 nan 8.280 nan 0.000 0.566 128 S N 0.172 115.994 115.700 0.204 0.000 2.580 128 S HA -0.034 4.441 4.470 0.008 0.000 0.266 128 S C 0.286 174.947 174.600 0.101 0.000 1.354 128 S CA -0.339 57.935 58.200 0.123 0.000 1.008 128 S CB 0.619 63.877 63.200 0.097 0.000 0.898 128 S HN 0.689 nan 8.310 nan 0.000 0.555 129 Q N -0.190 119.653 119.800 0.072 0.000 2.494 129 Q HA -0.127 4.218 4.340 0.008 0.000 0.266 129 Q C 1.001 177.031 176.000 0.051 0.000 1.053 129 Q CA 1.562 57.397 55.803 0.053 0.000 1.029 129 Q CB -2.131 26.632 28.738 0.041 0.000 1.423 129 Q HN 1.992 nan 8.270 nan 0.000 0.516 130 G N -0.543 108.297 108.800 0.067 0.000 2.166 130 G HA2 -0.410 3.555 3.960 0.008 0.000 0.260 130 G HA3 -0.410 3.555 3.960 0.008 0.000 0.260 130 G C -0.047 174.891 174.900 0.063 0.000 0.986 130 G CA 0.395 45.529 45.100 0.057 0.000 0.683 130 G HN 0.558 nan 8.290 nan 0.000 0.527 131 E N 0.104 120.360 120.200 0.094 0.000 2.417 131 E HA 0.316 4.670 4.350 0.008 0.000 0.261 131 E C 0.185 176.873 176.600 0.148 0.000 1.000 131 E CA -0.249 56.213 56.400 0.104 0.000 0.919 131 E CB 0.100 29.872 29.700 0.119 0.000 0.955 131 E HN 0.401 nan 8.360 nan 0.000 0.455 132 I N 5.702 126.339 120.570 0.112 0.000 2.371 132 I HA 0.259 4.433 4.170 0.008 0.000 0.282 132 I C 0.367 176.590 176.117 0.177 0.000 1.031 132 I CA -0.462 60.925 61.300 0.145 0.000 1.180 132 I CB 1.031 39.068 38.000 0.063 0.000 1.336 132 I HN 0.318 nan 8.210 nan 0.000 0.467 133 R N 5.464 126.101 120.500 0.229 0.000 2.267 133 R HA 0.332 4.677 4.340 0.008 0.000 0.319 133 R C -0.606 175.800 176.300 0.177 0.000 1.067 133 R CA -0.819 55.398 56.100 0.195 0.000 0.936 133 R CB 0.754 31.187 30.300 0.222 0.000 1.006 133 R HN 0.478 nan 8.270 nan 0.000 0.452 134 L N 5.944 127.250 121.223 0.140 0.000 2.462 134 L HA 0.090 4.435 4.340 0.008 0.000 0.272 134 L C -0.090 176.714 176.870 -0.110 0.000 1.166 134 L CA 0.674 55.495 54.840 -0.031 0.000 0.880 134 L CB 0.694 42.755 42.059 0.004 0.000 1.142 134 L HN 0.781 nan 8.230 nan 0.000 0.473 135 L N 2.793 123.877 121.223 -0.231 0.000 2.985 135 L HA 0.406 4.751 4.340 0.008 0.000 0.177 135 L C 0.236 177.023 176.870 -0.138 0.000 1.387 135 L CA -0.250 54.505 54.840 -0.142 0.000 0.982 135 L CB -0.122 41.864 42.059 -0.120 0.000 1.376 135 L HN 0.618 nan 8.230 nan 0.000 0.603 136 Q N -0.436 119.266 119.800 -0.164 0.000 2.386 136 Q HA 0.380 4.724 4.340 0.008 0.000 0.274 136 Q C -1.786 174.146 176.000 -0.113 0.000 1.011 136 Q CA -0.283 55.454 55.803 -0.110 0.000 0.867 136 Q CB 2.778 31.479 28.738 -0.060 0.000 1.409 136 Q HN 0.213 nan 8.270 nan 0.000 0.395 137 S N 1.150 116.805 115.700 -0.075 0.000 2.664 137 S HA 0.498 4.973 4.470 0.008 0.000 0.304 137 S C -1.624 172.992 174.600 0.027 0.000 1.099 137 S CA -0.473 57.705 58.200 -0.037 0.000 1.003 137 S CB 0.937 64.117 63.200 -0.033 0.000 1.092 137 S HN 0.520 nan 8.310 nan 0.000 0.525 138 Y N 1.694 121.954 120.300 -0.066 0.000 2.342 138 Y HA 0.595 5.150 4.550 0.007 0.000 0.338 138 Y C -1.127 174.785 175.900 0.021 0.000 0.965 138 Y CA -0.619 57.454 58.100 -0.044 0.000 1.159 138 Y CB 0.577 38.984 38.460 -0.088 0.000 1.157 138 Y HN 0.332 nan 8.280 nan 0.000 0.486 139 V N 6.571 126.191 119.914 -0.490 0.000 2.370 139 V HA 0.150 4.274 4.120 0.008 0.000 0.283 139 V C -0.102 175.686 176.094 -0.509 0.000 1.023 139 V CA -1.038 61.073 62.300 -0.314 0.000 0.857 139 V CB 1.369 33.078 31.823 -0.191 0.000 0.985 139 V HN 0.773 nan 8.190 nan 0.000 0.443 140 D N 3.322 123.591 120.400 -0.217 0.000 2.424 140 D HA 0.192 4.837 4.640 0.008 0.000 0.244 140 D C 1.151 177.348 176.300 -0.172 0.000 1.134 140 D CA 0.536 54.448 54.000 -0.147 0.000 0.881 140 D CB 2.115 42.881 40.800 -0.057 0.000 1.191 140 D HN 0.611 nan 8.370 nan 0.000 0.445 141 A N 4.226 126.962 122.820 -0.141 0.000 1.873 141 A HA -0.201 4.123 4.320 0.008 0.000 0.218 141 A C 1.101 178.624 177.584 -0.102 0.000 1.193 141 A CA 1.218 53.189 52.037 -0.111 0.000 0.629 141 A CB -0.283 18.668 19.000 -0.081 0.000 0.826 141 A HN 0.683 nan 8.150 nan 0.000 0.447 142 D N -0.215 120.122 120.400 -0.105 0.000 2.382 142 D HA 0.382 5.027 4.640 0.008 0.000 0.259 142 D C 1.078 177.300 176.300 -0.131 0.000 1.224 142 D CA 0.647 54.582 54.000 -0.109 0.000 0.894 142 D CB 1.165 41.895 40.800 -0.116 0.000 1.127 142 D HN 0.227 nan 8.370 nan 0.000 0.487 143 A N 4.069 126.826 122.820 -0.105 0.000 2.121 143 A HA -0.129 4.196 4.320 0.008 0.000 0.218 143 A C 1.499 179.018 177.584 -0.109 0.000 1.154 143 A CA 0.789 52.765 52.037 -0.102 0.000 0.679 143 A CB 0.108 19.065 19.000 -0.072 0.000 0.795 143 A HN 0.503 nan 8.150 nan 0.000 0.458 144 D N -0.350 119.983 120.400 -0.111 0.000 2.348 144 D HA 0.047 4.691 4.640 0.008 0.000 0.211 144 D C 0.600 176.805 176.300 -0.159 0.000 0.998 144 D CA 0.291 54.227 54.000 -0.107 0.000 0.873 144 D CB -0.011 40.740 40.800 -0.081 0.000 0.925 144 D HN 0.510 nan 8.370 nan 0.000 0.524 145 E N 1.362 121.421 120.200 -0.236 0.000 2.415 145 E HA 0.031 4.386 4.350 0.008 0.000 0.263 145 E C -0.390 175.957 176.600 -0.421 0.000 0.995 145 E CA -0.032 56.134 56.400 -0.389 0.000 0.915 145 E CB 0.258 29.621 29.700 -0.562 0.000 0.951 145 E HN -0.191 nan 8.360 nan 0.000 0.449 146 N N 4.344 122.789 118.700 -0.424 0.000 2.491 146 N HA 0.195 4.940 4.740 0.008 0.000 0.274 146 N C -1.698 173.591 175.510 -0.368 0.000 1.023 146 N CA -0.574 52.318 53.050 -0.264 0.000 0.902 146 N CB 0.158 38.678 38.487 0.055 0.000 1.267 146 N HN 0.229 nan 8.380 nan 0.000 0.503 147 F N 3.303 123.242 119.950 -0.019 0.000 2.456 147 F HA 0.211 4.742 4.527 0.007 0.000 0.358 147 F C 0.866 176.839 175.800 0.290 0.000 1.095 147 F CA -0.199 57.801 58.000 0.000 0.000 1.216 147 F CB 0.455 39.480 39.000 0.041 0.000 1.125 147 F HN 0.486 nan 8.300 nan 0.000 0.549 148 Y N -0.053 120.439 120.300 0.320 0.000 2.558 148 Y HA 0.174 4.730 4.550 0.009 0.000 0.273 148 Y C 1.248 177.323 175.900 0.292 0.000 1.100 148 Y CA -0.041 58.199 58.100 0.234 0.000 1.276 148 Y CB -0.143 38.308 38.460 -0.015 0.000 1.196 148 Y HN 0.468 nan 8.280 nan 0.000 0.527 149 T N 0.284 115.052 114.554 0.358 0.000 2.894 149 T HA 0.644 4.999 4.350 0.008 0.000 0.309 149 T C -1.387 173.365 174.700 0.086 0.000 1.208 149 T CA -0.533 61.703 62.100 0.226 0.000 1.016 149 T CB 0.879 69.873 68.868 0.210 0.000 1.192 149 T HN 0.225 nan 8.240 nan 0.000 0.491 150 C N 1.905 121.233 119.300 0.047 0.000 3.090 150 C HA 1.051 5.516 4.460 0.008 0.000 0.305 150 C C -0.671 174.312 174.990 -0.011 0.000 1.292 150 C CA -0.575 58.411 59.018 -0.054 0.000 1.482 150 C CB 0.601 28.251 27.740 -0.151 0.000 1.897 150 C HN 1.263 nan 8.230 nan 0.000 0.469 151 A N 0.474 123.278 122.820 -0.027 0.000 2.520 151 A HA 0.800 5.125 4.320 0.008 0.000 0.298 151 A C -1.768 175.911 177.584 0.157 0.000 1.051 151 A CA -0.365 51.766 52.037 0.157 0.000 0.690 151 A CB 0.708 19.882 19.000 0.290 0.000 1.281 151 A HN 0.954 nan 8.150 nan 0.000 0.402 152 W N 0.804 122.250 121.300 0.243 0.000 2.376 152 W HA 0.670 5.334 4.660 0.007 0.000 0.322 152 W C 0.778 177.297 176.519 0.000 0.000 1.160 152 W CA 0.406 57.856 57.345 0.176 0.000 1.218 152 W CB 2.143 31.747 29.460 0.240 0.000 1.205 152 W HN 0.811 nan 8.180 nan 0.000 0.559 153 T N 1.214 115.674 114.554 -0.157 0.000 2.618 153 T HA 0.616 4.971 4.350 0.008 0.000 0.286 153 T C -1.752 172.680 174.700 -0.445 0.000 1.027 153 T CA -0.567 61.069 62.100 -0.774 0.000 1.063 153 T CB 0.644 68.448 68.868 -1.774 0.000 1.440 153 T HN 0.233 nan 8.240 nan 0.000 0.505 154 Y N -0.429 119.575 120.300 -0.492 0.000 2.576 154 Y HA 0.661 5.216 4.550 0.007 0.000 0.346 154 Y C -0.371 175.433 175.900 -0.160 0.000 1.018 154 Y CA -1.454 56.508 58.100 -0.231 0.000 1.050 154 Y CB 0.641 38.982 38.460 -0.198 0.000 1.280 154 Y HN 0.446 nan 8.280 nan 0.000 0.474 155 D N 1.233 121.676 120.400 0.071 0.000 2.458 155 D HA -0.004 4.641 4.640 0.008 0.000 0.243 155 D C 0.846 177.220 176.300 0.123 0.000 1.146 155 D CA 0.789 54.820 54.000 0.051 0.000 0.877 155 D CB 1.246 42.100 40.800 0.090 0.000 1.176 155 D HN 0.808 nan 8.370 nan 0.000 0.461 156 S N 3.225 118.960 115.700 0.057 0.000 2.522 156 S HA -0.054 4.420 4.470 0.008 0.000 0.227 156 S C 1.198 175.850 174.600 0.087 0.000 0.986 156 S CA 0.165 58.430 58.200 0.108 0.000 0.929 156 S CB 0.244 63.474 63.200 0.050 0.000 0.769 156 S HN 0.460 nan 8.310 nan 0.000 0.529 157 N N 1.729 120.461 118.700 0.054 0.000 2.414 157 N HA 0.047 4.792 4.740 0.008 0.000 0.189 157 N C 0.978 176.482 175.510 -0.011 0.000 1.039 157 N CA 1.412 54.477 53.050 0.026 0.000 0.889 157 N CB -0.552 37.953 38.487 0.029 0.000 1.085 157 N HN 0.625 nan 8.380 nan 0.000 0.442 158 T N -0.871 113.665 114.554 -0.029 0.000 2.913 158 T HA 0.209 4.564 4.350 0.008 0.000 0.287 158 T C 1.111 175.666 174.700 -0.243 0.000 1.008 158 T CA -0.544 61.458 62.100 -0.163 0.000 1.067 158 T CB 1.549 70.356 68.868 -0.102 0.000 0.996 158 T HN 0.098 nan 8.240 nan 0.000 0.513 159 S N 0.785 116.225 115.700 -0.433 0.000 2.701 159 S HA 0.065 4.539 4.470 0.008 0.000 0.220 159 S C 0.152 174.649 174.600 -0.172 0.000 0.954 159 S CA -0.493 57.545 58.200 -0.269 0.000 0.936 159 S CB -1.157 61.900 63.200 -0.238 0.000 0.777 159 S HN 0.857 nan 8.310 nan 0.000 0.518 160 H N 2.462 121.578 119.070 0.076 0.000 2.683 160 H HA 0.352 4.913 4.556 0.008 0.000 0.339 160 H C -2.457 172.955 175.328 0.139 0.000 1.081 160 H CA -1.721 54.380 56.048 0.088 0.000 1.432 160 H CB 0.252 30.054 29.762 0.067 0.000 1.462 160 H HN 0.267 nan 8.280 nan 0.000 0.557 161 P HA 0.031 nan 4.420 nan 0.000 0.269 161 P C -0.600 176.851 177.300 0.252 0.000 1.215 161 P CA 0.171 63.465 63.100 0.323 0.000 0.780 161 P CB 0.762 32.711 31.700 0.416 0.000 0.898 162 L N 1.882 123.210 121.223 0.176 0.000 2.388 162 L HA 0.583 4.928 4.340 0.008 0.000 0.264 162 L C -0.795 176.040 176.870 -0.059 0.000 0.998 162 L CA -1.043 53.815 54.840 0.031 0.000 0.817 162 L CB 2.004 44.038 42.059 -0.041 0.000 1.338 162 L HN 0.176 nan 8.230 nan 0.000 0.414 163 L N 2.328 123.414 121.223 -0.229 0.000 2.372 163 L HA 0.751 5.096 4.340 0.008 0.000 0.274 163 L C -0.333 176.368 176.870 -0.281 0.000 0.988 163 L CA -0.232 54.330 54.840 -0.463 0.000 0.833 163 L CB 1.480 43.034 42.059 -0.841 0.000 1.236 163 L HN 0.641 nan 8.230 nan 0.000 0.410 164 A N 5.052 127.798 122.820 -0.122 0.000 2.301 164 A HA 0.743 5.067 4.320 0.008 0.000 0.298 164 A C -0.595 176.864 177.584 -0.207 0.000 1.185 164 A CA -0.152 51.825 52.037 -0.101 0.000 0.830 164 A CB 0.846 19.873 19.000 0.044 0.000 1.112 164 A HN 1.062 nan 8.150 nan 0.000 0.508 165 V N -0.922 118.821 119.914 -0.286 0.000 2.914 165 V HA 1.029 5.154 4.120 0.008 0.000 0.314 165 V C -0.151 175.819 176.094 -0.207 0.000 1.084 165 V CA -0.200 61.890 62.300 -0.349 0.000 0.963 165 V CB 1.177 32.558 31.823 -0.738 0.000 1.025 165 V HN 2.136 nan 8.190 nan 0.000 0.432 166 A N 1.226 124.022 122.820 -0.040 0.000 2.601 166 A HA 1.058 5.383 4.320 0.008 0.000 0.291 166 A C -0.130 177.554 177.584 0.167 0.000 1.075 166 A CA -0.003 52.102 52.037 0.112 0.000 0.671 166 A CB 1.239 20.252 19.000 0.023 0.000 1.277 166 A HN 2.437 nan 8.150 nan 0.000 0.417 167 G N -0.902 107.881 108.800 -0.028 0.000 2.529 167 G HA2 0.551 4.515 3.960 0.008 0.000 0.238 167 G HA3 0.551 4.515 3.960 0.008 0.000 0.238 167 G C 1.025 175.569 174.900 -0.594 0.000 1.207 167 G CA 1.057 45.837 45.100 -0.532 0.000 0.928 167 G HN 1.804 nan 8.290 nan 0.000 0.495 168 S N 0.033 115.238 115.700 -0.826 0.000 2.383 168 S HA -0.147 4.328 4.470 0.008 0.000 0.229 168 S C 1.979 176.471 174.600 -0.180 0.000 1.030 168 S CA 1.665 59.636 58.200 -0.382 0.000 1.002 168 S CB -0.301 62.762 63.200 -0.229 0.000 0.829 168 S HN 0.512 nan 8.310 nan 0.000 0.467 169 R N 1.260 121.647 120.500 -0.188 0.000 2.285 169 R HA 0.151 4.496 4.340 0.008 0.000 0.213 169 R C 1.520 177.791 176.300 -0.047 0.000 1.068 169 R CA 0.443 56.480 56.100 -0.104 0.000 1.004 169 R CB -0.697 29.533 30.300 -0.116 0.000 0.873 169 R HN 0.637 nan 8.270 nan 0.000 0.467 170 G N 1.473 110.246 108.800 -0.047 0.000 2.198 170 G HA2 -0.265 3.699 3.960 0.008 0.000 0.257 170 G HA3 -0.265 3.699 3.960 0.008 0.000 0.257 170 G C -0.040 174.876 174.900 0.026 0.000 1.042 170 G CA -0.035 45.071 45.100 0.011 0.000 0.791 170 G HN 0.257 nan 8.290 nan 0.000 0.502 171 I N 0.306 120.881 120.570 0.008 0.000 2.406 171 I HA 0.448 4.623 4.170 0.008 0.000 0.290 171 I C 0.570 176.689 176.117 0.003 0.000 0.999 171 I CA -1.138 60.171 61.300 0.015 0.000 1.124 171 I CB 1.644 39.645 38.000 0.001 0.000 1.289 171 I HN -0.032 nan 8.210 nan 0.000 0.441 172 I N 6.440 126.979 120.570 -0.052 0.000 2.371 172 I HA 0.319 4.494 4.170 0.008 0.000 0.290 172 I C 0.196 176.266 176.117 -0.077 0.000 1.028 172 I CA -0.294 60.952 61.300 -0.091 0.000 1.345 172 I CB 0.470 38.349 38.000 -0.202 0.000 1.407 172 I HN 0.443 nan 8.210 nan 0.000 0.501 173 R N 6.556 126.985 120.500 -0.117 0.000 2.387 173 R HA 0.550 4.895 4.340 0.008 0.000 0.314 173 R C -0.936 175.231 176.300 -0.223 0.000 0.958 173 R CA -0.912 55.077 56.100 -0.186 0.000 0.846 173 R CB 1.883 32.021 30.300 -0.269 0.000 1.147 173 R HN 0.447 nan 8.270 nan 0.000 0.447 174 I N 5.423 125.874 120.570 -0.198 0.000 2.304 174 I HA 0.315 4.489 4.170 0.008 0.000 0.291 174 I C 0.228 176.211 176.117 -0.223 0.000 1.018 174 I CA -0.438 60.768 61.300 -0.156 0.000 1.260 174 I CB 0.885 38.837 38.000 -0.080 0.000 1.390 174 I HN 0.530 nan 8.210 nan 0.000 0.475 175 I N 5.784 126.200 120.570 -0.256 0.000 2.433 175 I HA 0.236 4.410 4.170 0.008 0.000 0.292 175 I C 0.438 176.451 176.117 -0.173 0.000 1.001 175 I CA -0.742 60.387 61.300 -0.285 0.000 1.119 175 I CB 1.714 39.462 38.000 -0.419 0.000 1.289 175 I HN 0.452 nan 8.210 nan 0.000 0.438 176 N N 8.956 127.586 118.700 -0.116 0.000 2.416 176 N HA 0.128 4.873 4.740 0.008 0.000 0.265 176 N C -1.738 173.746 175.510 -0.043 0.000 1.195 176 N CA -1.914 51.103 53.050 -0.054 0.000 0.943 176 N CB 1.065 39.528 38.487 -0.039 0.000 1.115 176 N HN 0.311 nan 8.380 nan 0.000 0.481 177 P HA -0.013 nan 4.420 nan 0.000 0.233 177 P C 1.365 178.692 177.300 0.046 0.000 1.167 177 P CA 0.621 63.738 63.100 0.027 0.000 0.770 177 P CB 0.548 32.350 31.700 0.170 0.000 0.837 178 I N 0.755 121.341 120.570 0.027 0.000 2.141 178 I HA -0.160 4.014 4.170 0.008 0.000 0.236 178 I C 2.416 178.530 176.117 -0.005 0.000 1.071 178 I CA 2.319 63.623 61.300 0.007 0.000 1.345 178 I CB -1.128 36.854 38.000 -0.029 0.000 1.066 178 I HN 0.035 nan 8.210 nan 0.000 0.406 179 T N -2.636 111.910 114.554 -0.013 0.000 3.067 179 T HA 0.051 4.406 4.350 0.008 0.000 0.257 179 T C 1.119 175.822 174.700 0.006 0.000 1.105 179 T CA 0.022 62.117 62.100 -0.008 0.000 1.104 179 T CB 0.277 69.138 68.868 -0.012 0.000 0.925 179 T HN 0.215 nan 8.240 nan 0.000 0.498 180 M N 0.011 119.613 119.600 0.003 0.000 2.872 180 M HA -0.158 4.326 4.480 0.008 0.000 0.200 180 M C -0.228 176.116 176.300 0.073 0.000 0.582 180 M CA 0.433 55.748 55.300 0.026 0.000 0.706 180 M CB -2.821 29.811 32.600 0.054 0.000 2.560 180 M HN 0.565 nan 8.290 nan 0.000 0.476 181 Q N -0.384 119.430 119.800 0.023 0.000 2.332 181 Q HA 0.232 4.576 4.340 0.008 0.000 0.263 181 Q C 0.419 176.385 176.000 -0.057 0.000 0.979 181 Q CA 0.021 55.841 55.803 0.028 0.000 0.885 181 Q CB 1.433 30.173 28.738 0.003 0.000 1.218 181 Q HN 0.492 nan 8.270 nan 0.000 0.405 182 C N 5.718 124.986 119.300 -0.052 0.000 2.416 182 C HA 0.220 4.684 4.460 0.008 0.000 0.355 182 C C 1.588 176.526 174.990 -0.087 0.000 1.211 182 C CA -0.450 58.463 59.018 -0.176 0.000 1.699 182 C CB -1.631 26.020 27.740 -0.147 0.000 2.310 182 C HN 0.931 nan 8.230 nan 0.000 0.539 183 I N 4.181 124.687 120.570 -0.107 0.000 2.202 183 I HA -0.043 4.132 4.170 0.008 0.000 0.242 183 I C 1.269 177.330 176.117 -0.093 0.000 1.091 183 I CA 1.280 62.534 61.300 -0.077 0.000 1.368 183 I CB -0.319 37.640 38.000 -0.069 0.000 1.058 183 I HN 0.760 nan 8.210 nan 0.000 0.410 184 K N 0.301 120.615 120.400 -0.144 0.000 2.615 184 K HA 0.377 4.702 4.320 0.008 0.000 0.291 184 K C -1.163 175.256 176.600 -0.301 0.000 1.017 184 K CA -0.902 55.242 56.287 -0.239 0.000 0.882 184 K CB 1.702 34.001 32.500 -0.334 0.000 1.522 184 K HN 0.100 nan 8.250 nan 0.000 0.412 185 H N -0.984 117.770 119.070 -0.526 0.000 3.012 185 H HA 0.434 4.995 4.556 0.008 0.000 0.367 185 H C -1.798 173.110 175.328 -0.700 0.000 1.211 185 H CA -0.782 54.950 56.048 -0.526 0.000 1.139 185 H CB 1.168 30.774 29.762 -0.261 0.000 1.838 185 H HN 0.595 nan 8.280 nan 0.000 0.550 186 Y N 0.787 120.948 120.300 -0.233 0.000 2.393 186 Y HA 0.458 5.013 4.550 0.008 0.000 0.341 186 Y C -0.213 175.548 175.900 -0.232 0.000 0.988 186 Y CA -1.045 56.811 58.100 -0.408 0.000 1.078 186 Y CB 2.454 40.313 38.460 -1.002 0.000 1.203 186 Y HN 0.492 nan 8.280 nan 0.000 0.453 187 V N 3.500 123.459 119.914 0.075 0.000 2.444 187 V HA 0.753 4.878 4.120 0.008 0.000 0.294 187 V C 0.150 176.382 176.094 0.230 0.000 1.022 187 V CA 0.024 62.404 62.300 0.134 0.000 0.850 187 V CB 1.087 33.000 31.823 0.150 0.000 0.992 187 V HN 0.966 nan 8.190 nan 0.000 0.426 188 G N 3.573 112.512 108.800 0.232 0.000 2.964 188 G HA2 0.065 4.030 3.960 0.008 0.000 0.191 188 G HA3 0.065 4.030 3.960 0.008 0.000 0.191 188 G C 0.717 175.651 174.900 0.056 0.000 1.978 188 G CA 0.503 45.755 45.100 0.253 0.000 0.861 188 G HN 0.821 nan 8.290 nan 0.000 0.584 189 H N -0.353 118.790 119.070 0.122 0.000 2.586 189 H HA 0.338 4.899 4.556 0.008 0.000 0.273 189 H C 1.553 176.914 175.328 0.054 0.000 0.997 189 H CA 0.145 56.234 56.048 0.069 0.000 1.177 189 H CB 0.783 30.566 29.762 0.034 0.000 1.471 189 H HN 0.706 nan 8.280 nan 0.000 0.538 190 G N 1.232 110.130 108.800 0.164 0.000 2.165 190 G HA2 -0.250 3.714 3.960 0.008 0.000 0.226 190 G HA3 -0.250 3.714 3.960 0.008 0.000 0.226 190 G C -0.898 174.041 174.900 0.066 0.000 1.035 190 G CA -0.051 45.106 45.100 0.096 0.000 0.744 190 G HN 0.458 nan 8.290 nan 0.000 0.501 191 N N -0.106 118.641 118.700 0.078 0.000 2.272 191 N HA 0.731 5.475 4.740 0.008 0.000 0.305 191 N C 0.306 175.851 175.510 0.058 0.000 1.103 191 N CA -0.240 52.846 53.050 0.059 0.000 0.791 191 N CB 1.517 40.044 38.487 0.066 0.000 1.356 191 N HN 0.754 nan 8.380 nan 0.000 0.486 192 A N 1.118 123.970 122.820 0.053 0.000 2.598 192 A HA 0.034 4.359 4.320 0.008 0.000 0.239 192 A C -0.019 177.618 177.584 0.088 0.000 1.032 192 A CA 0.299 52.368 52.037 0.053 0.000 0.760 192 A CB -0.688 18.401 19.000 0.148 0.000 0.946 192 A HN 0.669 nan 8.150 nan 0.000 0.512 193 I N 3.143 123.749 120.570 0.060 0.000 2.342 193 I HA 0.126 4.301 4.170 0.008 0.000 0.291 193 I C 0.801 177.040 176.117 0.204 0.000 1.010 193 I CA -0.355 61.009 61.300 0.106 0.000 1.308 193 I CB 1.153 39.196 38.000 0.071 0.000 1.400 193 I HN 0.709 nan 8.210 nan 0.000 0.488 194 N N 3.851 122.684 118.700 0.221 0.000 2.402 194 N HA 0.036 4.781 4.740 0.008 0.000 0.174 194 N C 0.125 175.812 175.510 0.295 0.000 1.027 194 N CA 0.505 53.751 53.050 0.326 0.000 0.891 194 N CB 0.429 39.086 38.487 0.283 0.000 1.016 194 N HN 0.636 nan 8.380 nan 0.000 0.439 195 E N -0.370 119.926 120.200 0.160 0.000 2.372 195 E HA 0.510 4.865 4.350 0.008 0.000 0.279 195 E C -1.776 174.853 176.600 0.049 0.000 0.946 195 E CA -0.485 55.972 56.400 0.095 0.000 0.769 195 E CB 1.522 31.243 29.700 0.034 0.000 1.230 195 E HN -0.122 nan 8.360 nan 0.000 0.442 196 L N 2.716 123.954 121.223 0.026 0.000 2.370 196 L HA 0.691 5.036 4.340 0.008 0.000 0.266 196 L C -0.783 176.076 176.870 -0.018 0.000 1.002 196 L CA -1.074 53.748 54.840 -0.030 0.000 0.818 196 L CB 1.913 43.928 42.059 -0.073 0.000 1.325 196 L HN 0.345 nan 8.230 nan 0.000 0.418 197 K N 2.209 122.580 120.400 -0.049 0.000 2.525 197 K HA 0.511 4.836 4.320 0.008 0.000 0.254 197 K C -1.443 175.220 176.600 0.105 0.000 0.934 197 K CA -0.498 55.843 56.287 0.090 0.000 0.802 197 K CB 2.484 35.064 32.500 0.133 0.000 1.295 197 K HN 0.193 nan 8.250 nan 0.000 0.433 198 F N 1.487 121.613 119.950 0.292 0.000 2.399 198 F HA 0.223 4.755 4.527 0.007 0.000 0.334 198 F C 1.379 177.237 175.800 0.097 0.000 1.097 198 F CA -0.453 57.686 58.000 0.232 0.000 1.076 198 F CB 0.756 39.845 39.000 0.148 0.000 1.162 198 F HN 0.395 nan 8.300 nan 0.000 0.495 199 H N 5.735 124.748 119.070 -0.095 0.000 3.094 199 H HA -0.002 4.559 4.556 0.008 0.000 0.320 199 H C -1.562 173.627 175.328 -0.232 0.000 1.000 199 H CA -0.689 54.947 56.048 -0.687 0.000 1.413 199 H CB 1.328 30.840 29.762 -0.417 0.000 1.405 199 H HN 0.338 nan 8.280 nan 0.000 0.586 200 P HA -0.044 nan 4.420 nan 0.000 0.226 200 P C 0.710 178.078 177.300 0.113 0.000 1.153 200 P CA 1.103 64.177 63.100 -0.043 0.000 0.777 200 P CB 0.434 32.053 31.700 -0.134 0.000 0.794 201 R N -1.554 119.114 120.500 0.281 0.000 2.469 201 R HA 0.153 4.498 4.340 0.008 0.000 0.250 201 R C 0.022 176.430 176.300 0.180 0.000 0.909 201 R CA -0.059 56.189 56.100 0.247 0.000 1.050 201 R CB 0.620 31.050 30.300 0.216 0.000 1.256 201 R HN 0.018 nan 8.270 nan 0.000 0.550 202 D N 1.214 121.719 120.400 0.175 0.000 2.440 202 D HA 0.157 4.802 4.640 0.008 0.000 0.252 202 D C -1.920 174.376 176.300 -0.006 0.000 1.180 202 D CA -2.222 51.750 54.000 -0.048 0.000 0.894 202 D CB 1.995 42.605 40.800 -0.316 0.000 1.111 202 D HN -0.147 nan 8.370 nan 0.000 0.544 203 P HA -0.065 nan 4.420 nan 0.000 0.228 203 P C 0.622 177.794 177.300 -0.212 0.000 1.151 203 P CA 0.523 63.385 63.100 -0.398 0.000 0.770 203 P CB 0.617 31.720 31.700 -0.995 0.000 0.786 204 N N -0.285 118.408 118.700 -0.012 0.000 2.415 204 N HA 0.055 4.800 4.740 0.008 0.000 0.176 204 N C 0.767 176.389 175.510 0.187 0.000 1.042 204 N CA 0.318 53.421 53.050 0.088 0.000 0.902 204 N CB 0.077 38.610 38.487 0.077 0.000 0.986 204 N HN 0.271 nan 8.380 nan 0.000 0.447 205 L N 2.228 123.570 121.223 0.198 0.000 2.295 205 L HA 0.246 4.590 4.340 0.008 0.000 0.288 205 L C -0.472 176.542 176.870 0.240 0.000 1.079 205 L CA -0.530 54.417 54.840 0.179 0.000 0.830 205 L CB 0.597 42.715 42.059 0.099 0.000 1.200 205 L HN -0.042 nan 8.230 nan 0.000 0.438 206 L N 5.216 126.495 121.223 0.094 0.000 2.296 206 L HA 0.527 4.871 4.340 0.008 0.000 0.286 206 L C -0.769 176.148 176.870 0.078 0.000 1.023 206 L CA -0.327 54.397 54.840 -0.194 0.000 0.812 206 L CB 1.616 43.420 42.059 -0.425 0.000 1.223 206 L HN 0.424 nan 8.230 nan 0.000 0.421 207 L N 5.078 126.326 121.223 0.042 0.000 2.307 207 L HA 0.775 5.120 4.340 0.008 0.000 0.284 207 L C -0.431 176.450 176.870 0.018 0.000 1.023 207 L CA 0.199 55.067 54.840 0.047 0.000 0.810 207 L CB 1.713 43.708 42.059 -0.107 0.000 1.231 207 L HN 0.810 nan 8.230 nan 0.000 0.423 208 S N 4.467 120.227 115.700 0.100 0.000 2.500 208 S HA 0.794 5.269 4.470 0.008 0.000 0.301 208 S C -0.600 174.037 174.600 0.061 0.000 1.092 208 S CA -0.438 57.821 58.200 0.098 0.000 1.030 208 S CB 1.575 64.903 63.200 0.213 0.000 1.031 208 S HN 1.011 nan 8.310 nan 0.000 0.483 209 V N 0.311 120.249 119.914 0.040 0.000 2.513 209 V HA 0.928 5.052 4.120 0.008 0.000 0.299 209 V C -0.238 175.892 176.094 0.060 0.000 1.035 209 V CA -0.298 62.016 62.300 0.023 0.000 0.889 209 V CB 1.236 33.049 31.823 -0.016 0.000 0.988 209 V HN 1.049 nan 8.190 nan 0.000 0.440 210 S N 2.776 118.511 115.700 0.059 0.000 2.634 210 S HA 0.461 4.936 4.470 0.008 0.000 0.296 210 S C 0.623 175.275 174.600 0.086 0.000 1.104 210 S CA -0.382 57.870 58.200 0.086 0.000 0.920 210 S CB 2.087 65.347 63.200 0.099 0.000 1.111 210 S HN 1.073 nan 8.310 nan 0.000 0.493 211 K N 0.588 121.048 120.400 0.101 0.000 2.362 211 K HA -0.070 4.254 4.320 0.008 0.000 0.200 211 K C 0.480 177.182 176.600 0.169 0.000 1.046 211 K CA 1.777 58.128 56.287 0.105 0.000 0.952 211 K CB -0.189 32.369 32.500 0.098 0.000 0.753 211 K HN 0.687 nan 8.250 nan 0.000 0.466 212 D N -1.069 119.412 120.400 0.136 0.000 2.325 212 D HA -0.077 4.567 4.640 0.008 0.000 0.234 212 D C -0.322 176.053 176.300 0.126 0.000 1.122 212 D CA 0.153 54.190 54.000 0.062 0.000 0.850 212 D CB -0.478 40.349 40.800 0.046 0.000 0.921 212 D HN 0.481 nan 8.370 nan 0.000 0.513 213 H N -2.633 116.456 119.070 0.032 0.000 3.844 213 H HA -0.124 4.437 4.556 0.008 0.000 0.156 213 H C 0.197 175.579 175.328 0.090 0.000 0.843 213 H CA 0.235 56.318 56.048 0.058 0.000 1.249 213 H CB -1.443 28.356 29.762 0.063 0.000 0.886 213 H HN 0.413 nan 8.280 nan 0.000 0.444 214 A N 0.976 123.897 122.820 0.169 0.000 2.330 214 A HA 0.706 5.030 4.320 0.008 0.000 0.329 214 A C -0.379 177.230 177.584 0.041 0.000 1.135 214 A CA -0.584 51.510 52.037 0.094 0.000 0.817 214 A CB 1.347 20.379 19.000 0.053 0.000 1.269 214 A HN 0.106 nan 8.150 nan 0.000 0.469 215 L N 0.960 122.173 121.223 -0.017 0.000 2.334 215 L HA 0.641 4.986 4.340 0.008 0.000 0.276 215 L C 0.380 177.256 176.870 0.009 0.000 1.014 215 L CA 0.029 54.844 54.840 -0.041 0.000 0.815 215 L CB 1.714 43.650 42.059 -0.206 0.000 1.268 215 L HN 0.764 nan 8.230 nan 0.000 0.428 216 R N 2.074 122.564 120.500 -0.017 0.000 2.686 216 R HA 0.717 5.061 4.340 0.008 0.000 0.286 216 R C -1.556 174.629 176.300 -0.191 0.000 0.969 216 R CA -1.009 54.975 56.100 -0.194 0.000 0.898 216 R CB 2.310 32.369 30.300 -0.401 0.000 1.183 216 R HN 0.306 nan 8.270 nan 0.000 0.456 217 L N 2.743 123.796 121.223 -0.283 0.000 2.305 217 L HA 0.530 4.874 4.340 0.008 0.000 0.284 217 L C -1.713 174.928 176.870 -0.381 0.000 1.013 217 L CA -0.357 54.404 54.840 -0.132 0.000 0.819 217 L CB 0.837 42.973 42.059 0.127 0.000 1.227 217 L HN 0.531 nan 8.230 nan 0.000 0.417 218 W N 3.481 124.695 121.300 -0.143 0.000 2.689 218 W HA 0.485 5.150 4.660 0.007 0.000 0.340 218 W C 0.049 176.417 176.519 -0.252 0.000 1.060 218 W CA -0.569 56.609 57.345 -0.279 0.000 1.218 218 W CB 0.946 30.109 29.460 -0.496 0.000 1.410 218 W HN 0.433 nan 8.180 nan 0.000 0.528 219 N N 3.656 122.303 118.700 -0.090 0.000 2.546 219 N HA 0.156 4.901 4.740 0.008 0.000 0.238 219 N C 0.082 175.519 175.510 -0.122 0.000 0.984 219 N CA -0.405 52.539 53.050 -0.176 0.000 0.935 219 N CB 0.685 38.935 38.487 -0.395 0.000 1.122 219 N HN 0.629 nan 8.380 nan 0.000 0.510 220 I N 1.208 121.764 120.570 -0.024 0.000 3.752 220 I HA 0.159 4.334 4.170 0.008 0.000 0.313 220 I C 1.180 177.351 176.117 0.089 0.000 1.304 220 I CA 0.090 61.448 61.300 0.097 0.000 1.171 220 I CB 0.290 38.407 38.000 0.196 0.000 1.038 220 I HN 0.392 nan 8.210 nan 0.000 0.427 221 Q N 1.751 121.552 119.800 0.003 0.000 2.481 221 Q HA -0.005 4.340 4.340 0.008 0.000 0.219 221 Q C 1.811 177.810 176.000 -0.001 0.000 0.920 221 Q CA 1.659 57.469 55.803 0.012 0.000 0.915 221 Q CB -0.049 28.704 28.738 0.025 0.000 1.057 221 Q HN 0.518 nan 8.270 nan 0.000 0.581 222 T N -2.193 112.317 114.554 -0.074 0.000 3.105 222 T HA 0.196 4.551 4.350 0.008 0.000 0.253 222 T C -0.517 174.189 174.700 0.010 0.000 1.047 222 T CA 0.127 62.200 62.100 -0.045 0.000 0.944 222 T CB -0.099 68.698 68.868 -0.119 0.000 1.016 222 T HN 0.313 nan 8.240 nan 0.000 0.544 223 D N 2.481 122.916 120.400 0.059 0.000 2.803 223 D HA -0.124 4.521 4.640 0.008 0.000 0.233 223 D C -0.089 176.280 176.300 0.115 0.000 1.182 223 D CA 1.508 55.639 54.000 0.218 0.000 0.726 223 D CB -1.726 39.232 40.800 0.264 0.000 0.987 223 D HN 0.803 nan 8.370 nan 0.000 0.412 224 T N -2.514 112.003 114.554 -0.061 0.000 2.900 224 T HA 0.553 4.908 4.350 0.008 0.000 0.295 224 T C -0.218 174.393 174.700 -0.148 0.000 1.044 224 T CA -1.183 60.797 62.100 -0.199 0.000 0.995 224 T CB 2.478 70.916 68.868 -0.717 0.000 1.072 224 T HN 0.091 nan 8.240 nan 0.000 0.473 225 L N 4.030 125.177 121.223 -0.126 0.000 2.283 225 L HA 0.428 4.773 4.340 0.008 0.000 0.287 225 L C 0.899 177.658 176.870 -0.186 0.000 1.073 225 L CA 0.001 54.604 54.840 -0.394 0.000 0.822 225 L CB 0.361 42.108 42.059 -0.521 0.000 1.186 225 L HN 0.721 nan 8.230 nan 0.000 0.436 226 V N 4.565 124.340 119.914 -0.231 0.000 2.407 226 V HA 0.331 4.455 4.120 0.008 0.000 0.245 226 V C 0.961 176.972 176.094 -0.139 0.000 1.041 226 V CA 1.113 63.398 62.300 -0.026 0.000 1.040 226 V CB -0.839 30.957 31.823 -0.045 0.000 0.671 226 V HN 0.896 nan 8.190 nan 0.000 0.455 227 A N -0.726 121.905 122.820 -0.315 0.000 2.604 227 A HA 0.765 5.089 4.320 0.008 0.000 0.295 227 A C -1.477 175.761 177.584 -0.577 0.000 1.067 227 A CA -0.505 51.240 52.037 -0.487 0.000 0.683 227 A CB 1.289 19.895 19.000 -0.657 0.000 1.281 227 A HN 0.143 nan 8.150 nan 0.000 0.407 228 I N 0.896 121.096 120.570 -0.616 0.000 2.362 228 I HA 0.434 4.608 4.170 0.008 0.000 0.289 228 I C -1.347 174.401 176.117 -0.615 0.000 0.994 228 I CA -0.140 60.879 61.300 -0.469 0.000 1.158 228 I CB 1.389 39.206 38.000 -0.306 0.000 1.315 228 I HN 0.499 nan 8.210 nan 0.000 0.451 229 F N 5.083 124.790 119.950 -0.404 0.000 2.308 229 F HA 0.698 5.230 4.527 0.008 0.000 0.370 229 F C 0.850 176.359 175.800 -0.484 0.000 1.100 229 F CA -0.224 57.370 58.000 -0.677 0.000 1.108 229 F CB 1.219 39.420 39.000 -1.332 0.000 1.293 229 F HN 0.571 nan 8.300 nan 0.000 0.478 230 G N 0.623 109.408 108.800 -0.026 0.000 2.894 230 G HA2 0.628 4.593 3.960 0.008 0.000 0.164 230 G HA3 0.628 4.593 3.960 0.008 0.000 0.164 230 G C -0.169 174.834 174.900 0.172 0.000 1.180 230 G CA -0.127 45.047 45.100 0.124 0.000 0.997 230 G HN 1.021 nan 8.290 nan 0.000 0.572 231 G N -2.104 106.673 108.800 -0.037 0.000 2.796 231 G HA2 0.111 4.076 3.960 0.008 0.000 0.571 231 G HA3 0.111 4.076 3.960 0.008 0.000 0.571 231 G C 0.902 175.679 174.900 -0.205 0.000 1.370 231 G CA 0.394 45.237 45.100 -0.428 0.000 0.856 231 G HN 1.481 nan 8.290 nan 0.000 0.538 232 V N -0.083 119.671 119.914 -0.267 0.000 2.343 232 V HA -0.093 4.032 4.120 0.008 0.000 0.247 232 V C 2.485 178.531 176.094 -0.080 0.000 1.051 232 V CA 2.658 64.881 62.300 -0.128 0.000 1.036 232 V CB -0.495 31.261 31.823 -0.112 0.000 0.654 232 V HN 0.673 nan 8.190 nan 0.000 0.451 233 E N 0.770 120.899 120.200 -0.118 0.000 2.482 233 E HA 0.115 4.470 4.350 0.008 0.000 0.196 233 E C 1.328 177.905 176.600 -0.039 0.000 1.047 233 E CA 0.508 56.875 56.400 -0.055 0.000 0.869 233 E CB -0.458 29.265 29.700 0.038 0.000 0.836 233 E HN 0.624 nan 8.360 nan 0.000 0.520 234 G N 0.007 108.842 108.800 0.058 0.000 2.486 234 G HA2 -0.006 3.959 3.960 0.008 0.000 0.272 234 G HA3 -0.006 3.959 3.960 0.008 0.000 0.272 234 G C -0.018 174.921 174.900 0.066 0.000 1.426 234 G CA -0.509 44.742 45.100 0.251 0.000 1.058 234 G HN 0.162 nan 8.290 nan 0.000 0.531 235 H N -0.346 118.860 119.070 0.226 0.000 2.815 235 H HA 0.125 4.685 4.556 0.008 0.000 0.350 235 H C 0.799 176.114 175.328 -0.020 0.000 1.080 235 H CA 0.545 56.639 56.048 0.076 0.000 1.433 235 H CB 1.113 30.916 29.762 0.070 0.000 1.432 235 H HN 0.371 nan 8.280 nan 0.000 0.592 236 R N 1.180 121.672 120.500 -0.012 0.000 2.427 236 R HA 0.098 4.443 4.340 0.008 0.000 0.262 236 R C -0.276 175.724 176.300 -0.500 0.000 0.943 236 R CA 0.019 56.052 56.100 -0.112 0.000 1.081 236 R CB 0.543 30.812 30.300 -0.051 0.000 1.166 236 R HN 0.562 nan 8.270 nan 0.000 0.534 237 D N -0.252 119.676 120.400 -0.786 0.000 2.738 237 D HA 0.039 4.683 4.640 0.008 0.000 0.308 237 D C -1.165 174.786 176.300 -0.581 0.000 1.311 237 D CA -0.659 52.831 54.000 -0.850 0.000 0.799 237 D CB 0.994 41.577 40.800 -0.362 0.000 1.332 237 D HN -0.110 nan 8.370 nan 0.000 0.441 238 E N 0.314 120.301 120.200 -0.355 0.000 2.568 238 E HA 0.138 4.493 4.350 0.008 0.000 0.262 238 E C -0.172 176.273 176.600 -0.260 0.000 0.961 238 E CA 0.302 56.577 56.400 -0.210 0.000 0.945 238 E CB 0.677 30.230 29.700 -0.245 0.000 0.924 238 E HN 0.100 nan 8.360 nan 0.000 0.467 239 V N 5.235 125.033 119.914 -0.192 0.000 2.461 239 V HA 0.038 4.162 4.120 0.008 0.000 0.275 239 V C 1.118 177.132 176.094 -0.134 0.000 1.047 239 V CA -0.059 62.075 62.300 -0.276 0.000 0.955 239 V CB 0.874 32.554 31.823 -0.239 0.000 0.988 239 V HN 0.630 nan 8.190 nan 0.000 0.471 240 L N 2.680 123.825 121.223 -0.130 0.000 2.537 240 L HA 0.336 4.681 4.340 0.008 0.000 0.224 240 L C 0.929 177.789 176.870 -0.017 0.000 1.065 240 L CA 0.639 55.472 54.840 -0.012 0.000 0.860 240 L CB 0.636 42.692 42.059 -0.006 0.000 1.086 240 L HN 0.708 nan 8.230 nan 0.000 0.482 241 S N -0.905 114.759 115.700 -0.060 0.000 2.570 241 S HA 0.845 5.320 4.470 0.008 0.000 0.270 241 S C -1.691 172.884 174.600 -0.042 0.000 1.149 241 S CA -0.074 58.087 58.200 -0.064 0.000 0.837 241 S CB 2.020 65.160 63.200 -0.100 0.000 1.124 241 S HN 0.132 nan 8.310 nan 0.000 0.465 242 A N 1.992 124.788 122.820 -0.039 0.000 2.612 242 A HA 0.762 5.087 4.320 0.008 0.000 0.293 242 A C -2.020 175.554 177.584 -0.016 0.000 1.075 242 A CA -0.512 51.511 52.037 -0.023 0.000 0.680 242 A CB 1.862 20.821 19.000 -0.069 0.000 1.279 242 A HN 0.733 nan 8.150 nan 0.000 0.411 243 D N -0.724 119.698 120.400 0.037 0.000 2.927 243 D HA 0.551 5.196 4.640 0.008 0.000 0.219 243 D C -1.660 174.803 176.300 0.272 0.000 1.248 243 D CA -0.078 54.018 54.000 0.159 0.000 0.861 243 D CB 0.895 41.847 40.800 0.253 0.000 1.677 243 D HN 0.356 nan 8.370 nan 0.000 0.511 244 Y N 1.906 122.324 120.300 0.196 0.000 2.346 244 Y HA 0.170 4.725 4.550 0.008 0.000 0.330 244 Y C 1.306 177.121 175.900 -0.141 0.000 1.178 244 Y CA -0.305 57.806 58.100 0.019 0.000 1.331 244 Y CB 0.533 38.921 38.460 -0.119 0.000 1.253 244 Y HN 0.350 nan 8.280 nan 0.000 0.529 245 D N 1.641 121.701 120.400 -0.567 0.000 2.372 245 D HA -0.085 4.559 4.640 0.008 0.000 0.243 245 D C 1.187 177.273 176.300 -0.357 0.000 1.297 245 D CA -0.379 53.045 54.000 -0.959 0.000 0.958 245 D CB 0.682 40.636 40.800 -1.411 0.000 1.114 245 D HN 0.509 nan 8.370 nan 0.000 0.496 246 L N -0.233 120.825 121.223 -0.276 0.000 2.013 246 L HA -0.177 4.168 4.340 0.008 0.000 0.212 246 L C 1.902 178.684 176.870 -0.146 0.000 1.073 246 L CA 1.797 56.547 54.840 -0.150 0.000 0.753 246 L CB -0.787 41.209 42.059 -0.106 0.000 0.890 246 L HN 0.546 nan 8.230 nan 0.000 0.432 247 L N -0.882 120.248 121.223 -0.155 0.000 2.611 247 L HA 0.334 4.678 4.340 0.008 0.000 0.229 247 L C 1.339 178.130 176.870 -0.132 0.000 1.137 247 L CA 0.352 55.133 54.840 -0.098 0.000 0.901 247 L CB -0.923 41.103 42.059 -0.056 0.000 1.098 247 L HN 0.436 nan 8.230 nan 0.000 0.456 248 G N 0.872 109.510 108.800 -0.269 0.000 2.273 248 G HA2 -0.286 3.679 3.960 0.008 0.000 0.280 248 G HA3 -0.286 3.679 3.960 0.008 0.000 0.280 248 G C 0.598 175.482 174.900 -0.028 0.000 1.047 248 G CA 0.606 45.448 45.100 -0.430 0.000 0.869 248 G HN 0.554 nan 8.290 nan 0.000 0.502 249 E N -0.571 119.608 120.200 -0.034 0.000 2.307 249 E HA 0.103 4.458 4.350 0.008 0.000 0.195 249 E C 1.322 177.954 176.600 0.053 0.000 0.975 249 E CA 1.059 57.478 56.400 0.032 0.000 0.878 249 E CB 0.195 29.880 29.700 -0.024 0.000 0.845 249 E HN 0.789 nan 8.360 nan 0.000 0.488 250 K N 0.118 120.509 120.400 -0.015 0.000 2.512 250 K HA 0.507 4.831 4.320 0.008 0.000 0.263 250 K C -1.087 175.567 176.600 0.091 0.000 0.966 250 K CA -0.698 55.622 56.287 0.056 0.000 0.851 250 K CB 1.835 34.356 32.500 0.034 0.000 1.395 250 K HN -0.159 nan 8.250 nan 0.000 0.440 251 I N 1.416 122.108 120.570 0.204 0.000 2.530 251 I HA 0.369 4.544 4.170 0.008 0.000 0.297 251 I C -0.900 175.489 176.117 0.454 0.000 1.011 251 I CA -1.170 60.260 61.300 0.216 0.000 1.107 251 I CB 2.056 40.005 38.000 -0.087 0.000 1.285 251 I HN 0.628 nan 8.210 nan 0.000 0.436 252 M N 5.952 125.850 119.600 0.497 0.000 2.181 252 M HA 0.429 4.914 4.480 0.008 0.000 0.323 252 M C -0.471 175.957 176.300 0.213 0.000 1.004 252 M CA -0.118 55.354 55.300 0.286 0.000 0.941 252 M CB 1.419 33.963 32.600 -0.092 0.000 1.579 252 M HN 0.623 nan 8.290 nan 0.000 0.427 253 S N 3.981 119.873 115.700 0.319 0.000 2.664 253 S HA 0.978 5.453 4.470 0.008 0.000 0.304 253 S C -0.460 174.321 174.600 0.301 0.000 1.099 253 S CA -0.546 57.837 58.200 0.304 0.000 1.003 253 S CB 1.244 64.741 63.200 0.495 0.000 1.092 253 S HN 1.223 nan 8.310 nan 0.000 0.525 254 C N -1.087 118.285 119.300 0.120 0.000 3.288 254 C HA 1.064 5.529 4.460 0.008 0.000 0.318 254 C C 0.328 175.233 174.990 -0.141 0.000 1.356 254 C CA 0.168 59.246 59.018 0.100 0.000 1.359 254 C CB 0.834 28.643 27.740 0.113 0.000 1.688 254 C HN 1.577 nan 8.230 nan 0.000 0.467 255 G N 0.087 108.835 108.800 -0.087 0.000 2.435 255 G HA2 0.393 4.358 3.960 0.008 0.000 0.296 255 G HA3 0.393 4.358 3.960 0.008 0.000 0.296 255 G C -0.161 174.667 174.900 -0.120 0.000 1.240 255 G CA -0.295 44.690 45.100 -0.191 0.000 0.872 255 G HN 0.783 nan 8.290 nan 0.000 0.480 256 M N 1.021 120.454 119.600 -0.279 0.000 2.557 256 M HA 0.052 4.536 4.480 0.008 0.000 0.259 256 M C 1.538 177.884 176.300 0.076 0.000 1.086 256 M CA 1.365 56.461 55.300 -0.340 0.000 1.096 256 M CB -0.187 31.915 32.600 -0.830 0.000 1.424 256 M HN 0.585 nan 8.290 nan 0.000 0.488 257 D N -1.324 119.098 120.400 0.036 0.000 2.319 257 D HA -0.083 4.562 4.640 0.008 0.000 0.230 257 D C 0.235 176.599 176.300 0.106 0.000 1.094 257 D CA 0.188 54.200 54.000 0.020 0.000 0.856 257 D CB -0.936 39.852 40.800 -0.020 0.000 0.915 257 D HN 0.557 nan 8.370 nan 0.000 0.517 258 H N -1.637 117.468 119.070 0.058 0.000 3.631 258 H HA -0.188 4.374 4.556 0.009 0.000 0.202 258 H C -0.152 175.205 175.328 0.048 0.000 1.029 258 H CA 0.627 56.709 56.048 0.057 0.000 1.208 258 H CB -1.840 27.938 29.762 0.027 0.000 1.124 258 H HN 0.423 nan 8.280 nan 0.000 0.329 259 S N 0.729 116.535 115.700 0.176 0.000 2.565 259 S HA 0.675 5.150 4.470 0.008 0.000 0.290 259 S C -0.178 174.535 174.600 0.189 0.000 1.150 259 S CA -1.042 57.220 58.200 0.104 0.000 1.058 259 S CB 2.646 65.848 63.200 0.003 0.000 1.032 259 S HN 0.250 nan 8.310 nan 0.000 0.510 260 L N 2.356 123.659 121.223 0.134 0.000 2.296 260 L HA 0.586 4.930 4.340 0.008 0.000 0.286 260 L C 0.089 177.047 176.870 0.148 0.000 1.023 260 L CA -0.273 54.711 54.840 0.241 0.000 0.812 260 L CB 1.526 43.812 42.059 0.379 0.000 1.223 260 L HN 0.688 nan 8.230 nan 0.000 0.421 261 K N 3.406 123.890 120.400 0.140 0.000 2.371 261 K HA 0.598 4.923 4.320 0.008 0.000 0.251 261 K C -1.489 175.034 176.600 -0.130 0.000 0.934 261 K CA -1.017 55.190 56.287 -0.134 0.000 0.798 261 K CB 2.971 35.184 32.500 -0.477 0.000 1.204 261 K HN 0.229 nan 8.250 nan 0.000 0.427 262 L N 2.602 123.710 121.223 -0.193 0.000 2.295 262 L HA 0.499 4.843 4.340 0.008 0.000 0.285 262 L C -1.836 174.877 176.870 -0.263 0.000 1.035 262 L CA -0.074 54.755 54.840 -0.019 0.000 0.806 262 L CB 0.511 42.707 42.059 0.230 0.000 1.214 262 L HN 0.532 nan 8.230 nan 0.000 0.426 263 W N 5.053 126.438 121.300 0.141 0.000 2.587 263 W HA 0.576 5.241 4.660 0.007 0.000 0.324 263 W C -0.322 176.265 176.519 0.113 0.000 1.008 263 W CA -0.727 56.690 57.345 0.120 0.000 1.265 263 W CB 0.736 30.189 29.460 -0.011 0.000 1.328 263 W HN 0.309 nan 8.180 nan 0.000 0.432 264 R N 3.480 124.182 120.500 0.336 0.000 2.438 264 R HA 0.367 4.712 4.340 0.008 0.000 0.287 264 R C 0.990 177.459 176.300 0.282 0.000 1.077 264 R CA -0.317 55.931 56.100 0.247 0.000 1.034 264 R CB 0.990 31.403 30.300 0.188 0.000 0.993 264 R HN 0.764 nan 8.270 nan 0.000 0.459 265 I N -0.420 120.290 120.570 0.233 0.000 3.947 265 I HA 0.157 4.331 4.170 0.008 0.000 0.327 265 I C 0.302 176.534 176.117 0.191 0.000 1.519 265 I CA -0.431 61.021 61.300 0.253 0.000 1.122 265 I CB 0.195 38.373 38.000 0.297 0.000 1.146 265 I HN 0.461 nan 8.210 nan 0.000 0.442 266 N N 1.355 120.145 118.700 0.150 0.000 2.214 266 N HA 0.031 4.776 4.740 0.008 0.000 0.214 266 N C 0.318 175.887 175.510 0.099 0.000 1.132 266 N CA 0.031 53.148 53.050 0.113 0.000 0.856 266 N CB -0.103 38.435 38.487 0.084 0.000 1.020 266 N HN 0.437 nan 8.380 nan 0.000 0.509 267 S N -0.020 115.749 115.700 0.115 0.000 2.572 267 S HA 0.125 4.599 4.470 0.008 0.000 0.279 267 S C 1.307 175.956 174.600 0.081 0.000 1.341 267 S CA -0.501 57.757 58.200 0.096 0.000 1.043 267 S CB 1.837 65.103 63.200 0.111 0.000 0.887 267 S HN 0.184 nan 8.310 nan 0.000 0.516 268 K N 1.986 122.424 120.400 0.063 0.000 2.090 268 K HA -0.283 4.042 4.320 0.008 0.000 0.218 268 K C 2.340 178.972 176.600 0.053 0.000 1.055 268 K CA 2.366 58.684 56.287 0.052 0.000 0.941 268 K CB -0.389 32.136 32.500 0.041 0.000 0.722 268 K HN 0.759 nan 8.250 nan 0.000 0.458 269 R N -0.760 119.771 120.500 0.052 0.000 2.082 269 R HA -0.139 4.205 4.340 0.008 0.000 0.234 269 R C 2.236 178.566 176.300 0.049 0.000 1.136 269 R CA 2.128 58.252 56.100 0.040 0.000 0.935 269 R CB -0.189 30.132 30.300 0.035 0.000 0.842 269 R HN 0.252 nan 8.270 nan 0.000 0.430 270 M N -0.085 119.562 119.600 0.078 0.000 2.175 270 M HA -0.115 4.369 4.480 0.008 0.000 0.264 270 M C 2.252 178.615 176.300 0.106 0.000 1.063 270 M CA 1.541 56.901 55.300 0.100 0.000 1.119 270 M CB -0.578 32.118 32.600 0.159 0.000 1.377 270 M HN 0.280 nan 8.290 nan 0.000 0.415 271 M N -0.534 119.125 119.600 0.099 0.000 2.159 271 M HA -0.220 4.265 4.480 0.008 0.000 0.263 271 M C 1.808 178.161 176.300 0.088 0.000 1.063 271 M CA 1.580 56.936 55.300 0.093 0.000 1.110 271 M CB -0.794 31.853 32.600 0.077 0.000 1.374 271 M HN 0.297 nan 8.290 nan 0.000 0.411 272 N N 0.819 119.565 118.700 0.076 0.000 2.142 272 N HA -0.087 4.657 4.740 0.008 0.000 0.186 272 N C 1.634 177.200 175.510 0.093 0.000 1.023 272 N CA 1.730 54.824 53.050 0.073 0.000 0.852 272 N CB -0.060 38.457 38.487 0.050 0.000 0.998 272 N HN 0.272 nan 8.380 nan 0.000 0.424 273 A N 0.429 123.300 122.820 0.084 0.000 1.908 273 A HA -0.083 4.241 4.320 0.008 0.000 0.218 273 A C 2.265 179.956 177.584 0.178 0.000 1.181 273 A CA 1.214 53.318 52.037 0.112 0.000 0.627 273 A CB -0.801 18.231 19.000 0.053 0.000 0.818 273 A HN 0.423 nan 8.150 nan 0.000 0.445 274 I N -0.667 119.986 120.570 0.138 0.000 2.252 274 I HA -0.233 3.941 4.170 0.008 0.000 0.245 274 I C 2.514 178.757 176.117 0.210 0.000 1.102 274 I CA 1.689 63.071 61.300 0.135 0.000 1.385 274 I CB -0.187 37.895 38.000 0.137 0.000 1.064 274 I HN 0.363 nan 8.210 nan 0.000 0.414 275 K N 0.858 121.378 120.400 0.201 0.000 2.057 275 K HA -0.210 4.114 4.320 0.008 0.000 0.207 275 K C 2.003 178.735 176.600 0.221 0.000 1.049 275 K CA 1.397 57.811 56.287 0.212 0.000 0.931 275 K CB 0.058 32.635 32.500 0.130 0.000 0.714 275 K HN 0.190 nan 8.250 nan 0.000 0.440 276 E N 0.581 120.911 120.200 0.216 0.000 2.110 276 E HA -0.146 4.209 4.350 0.008 0.000 0.193 276 E C 2.057 178.830 176.600 0.289 0.000 0.988 276 E CA 1.469 58.041 56.400 0.287 0.000 0.804 276 E CB -0.237 29.656 29.700 0.322 0.000 0.745 276 E HN 0.467 nan 8.360 nan 0.000 0.458 277 S N -0.111 115.637 115.700 0.081 0.000 2.400 277 S HA -0.182 4.293 4.470 0.008 0.000 0.232 277 S C 2.054 176.455 174.600 -0.332 0.000 1.025 277 S CA 0.856 58.751 58.200 -0.509 0.000 0.993 277 S CB -0.621 62.226 63.200 -0.588 0.000 0.808 277 S HN 0.287 nan 8.310 nan 0.000 0.478 278 Y N 1.779 122.052 120.300 -0.045 0.000 2.314 278 Y HA 0.052 4.607 4.550 0.008 0.000 0.293 278 Y C 2.269 178.180 175.900 0.019 0.000 1.129 278 Y CA 1.094 59.184 58.100 -0.016 0.000 1.201 278 Y CB -0.051 38.405 38.460 -0.008 0.000 0.999 278 Y HN 0.288 nan 8.280 nan 0.000 0.541 279 D N -1.110 119.407 120.400 0.196 0.000 2.347 279 D HA -0.137 4.508 4.640 0.008 0.000 0.215 279 D C -0.284 176.100 176.300 0.140 0.000 0.976 279 D CA 0.512 54.603 54.000 0.153 0.000 0.884 279 D CB -0.155 40.737 40.800 0.153 0.000 0.915 279 D HN 0.220 nan 8.370 nan 0.000 0.526 280 Y N 1.830 122.135 120.300 0.009 0.000 2.402 280 Y HA 0.199 4.753 4.550 0.008 0.000 0.333 280 Y C -0.193 175.699 175.900 -0.013 0.000 1.076 280 Y CA -0.360 57.745 58.100 0.009 0.000 1.299 280 Y CB 0.372 38.806 38.460 -0.043 0.000 1.197 280 Y HN -0.285 nan 8.280 nan 0.000 0.517 281 N N 8.519 126.894 118.700 -0.542 0.000 2.549 281 N HA 0.322 5.067 4.740 0.008 0.000 0.281 281 N C -2.335 172.810 175.510 -0.607 0.000 1.084 281 N CA -2.406 50.392 53.050 -0.419 0.000 0.862 281 N CB 1.925 40.300 38.487 -0.187 0.000 1.333 281 N HN 0.283 nan 8.380 nan 0.000 0.523 282 P HA -0.107 nan 4.420 nan 0.000 0.219 282 P C 0.083 177.286 177.300 -0.162 0.000 1.146 282 P CA 1.372 64.286 63.100 -0.310 0.000 0.808 282 P CB 0.368 32.055 31.700 -0.021 0.000 0.779 283 N N -0.589 118.033 118.700 -0.130 0.000 2.463 283 N HA -0.016 4.729 4.740 0.008 0.000 0.181 283 N C 1.380 176.844 175.510 -0.077 0.000 1.078 283 N CA 0.301 53.306 53.050 -0.075 0.000 0.902 283 N CB -0.044 38.413 38.487 -0.050 0.000 0.970 283 N HN 0.024 nan 8.380 nan 0.000 0.451 284 K N 0.178 120.509 120.400 -0.115 0.000 2.372 284 K HA 0.213 4.538 4.320 0.008 0.000 0.200 284 K C 0.122 176.673 176.600 -0.082 0.000 1.022 284 K CA 0.231 56.466 56.287 -0.086 0.000 1.125 284 K CB 0.952 33.402 32.500 -0.084 0.000 0.855 284 K HN 0.034 nan 8.250 nan 0.000 0.524 285 T N -1.179 113.316 114.554 -0.099 0.000 2.762 285 T HA 0.315 4.670 4.350 0.008 0.000 0.301 285 T C -0.276 174.413 174.700 -0.018 0.000 1.299 285 T CA -0.526 61.538 62.100 -0.060 0.000 1.005 285 T CB 1.124 69.945 68.868 -0.079 0.000 1.377 285 T HN 0.034 nan 8.240 nan 0.000 0.504 286 N N -0.528 118.187 118.700 0.025 0.000 2.407 286 N HA 0.186 4.930 4.740 0.008 0.000 0.182 286 N C 0.393 175.956 175.510 0.087 0.000 1.079 286 N CA -0.357 52.721 53.050 0.045 0.000 0.882 286 N CB 0.294 38.801 38.487 0.033 0.000 1.106 286 N HN 0.501 nan 8.380 nan 0.000 0.461 287 R N 2.331 122.906 120.500 0.124 0.000 2.594 287 R HA 0.275 4.620 4.340 0.008 0.000 0.272 287 R C -2.538 173.920 176.300 0.264 0.000 1.074 287 R CA -1.274 54.920 56.100 0.158 0.000 1.105 287 R CB -0.410 29.984 30.300 0.156 0.000 1.008 287 R HN -0.062 nan 8.270 nan 0.000 0.472 288 P HA 0.020 nan 4.420 nan 0.000 0.276 288 P C -0.955 176.316 177.300 -0.049 0.000 1.252 288 P CA -0.480 62.698 63.100 0.130 0.000 0.802 288 P CB 0.433 32.157 31.700 0.039 0.000 1.035 289 F N 1.683 121.284 119.950 -0.581 0.000 2.506 289 F HA 0.232 4.764 4.527 0.008 0.000 0.371 289 F C 0.116 175.704 175.800 -0.352 0.000 1.078 289 F CA -0.364 57.185 58.000 -0.750 0.000 1.195 289 F CB -0.207 38.116 39.000 -1.128 0.000 1.099 289 F HN 0.056 nan 8.300 nan 0.000 0.548 290 I N 5.996 126.028 120.570 -0.896 0.000 2.396 290 I HA 0.129 4.304 4.170 0.008 0.000 0.289 290 I C 0.305 175.905 176.117 -0.861 0.000 1.056 290 I CA 0.258 61.162 61.300 -0.660 0.000 1.365 290 I CB 0.777 38.515 38.000 -0.437 0.000 1.407 290 I HN 0.640 nan 8.210 nan 0.000 0.509 291 S N 6.128 121.541 115.700 -0.478 0.000 2.652 291 S HA 0.476 4.951 4.470 0.008 0.000 0.270 291 S C -0.275 174.127 174.600 -0.330 0.000 1.243 291 S CA -1.014 56.976 58.200 -0.350 0.000 0.999 291 S CB 1.032 64.079 63.200 -0.256 0.000 0.973 291 S HN 0.486 nan 8.310 nan 0.000 0.544 292 Q N 0.865 120.480 119.800 -0.308 0.000 2.261 292 Q HA 0.380 4.725 4.340 0.008 0.000 0.252 292 Q C -1.051 174.716 176.000 -0.388 0.000 0.915 292 Q CA -0.294 55.322 55.803 -0.312 0.000 0.915 292 Q CB 1.078 29.648 28.738 -0.281 0.000 1.204 292 Q HN 0.551 nan 8.270 nan 0.000 0.421 293 K N 2.341 122.513 120.400 -0.381 0.000 2.268 293 K HA 0.364 4.688 4.320 0.008 0.000 0.276 293 K C -0.411 175.843 176.600 -0.576 0.000 1.080 293 K CA -0.156 55.828 56.287 -0.505 0.000 0.910 293 K CB 0.730 32.913 32.500 -0.530 0.000 1.163 293 K HN 0.380 nan 8.250 nan 0.000 0.465 294 I N 4.018 124.280 120.570 -0.512 0.000 2.297 294 I HA 0.145 4.320 4.170 0.008 0.000 0.291 294 I C 0.535 176.635 176.117 -0.028 0.000 1.033 294 I CA -0.091 61.056 61.300 -0.255 0.000 1.253 294 I CB 0.585 38.417 38.000 -0.280 0.000 1.396 294 I HN 0.748 nan 8.210 nan 0.000 0.476 295 H N 4.877 123.926 119.070 -0.035 0.000 2.652 295 H HA 0.297 4.857 4.556 0.008 0.000 0.274 295 H C -0.825 174.189 175.328 -0.523 0.000 1.021 295 H CA 0.108 55.971 56.048 -0.308 0.000 1.187 295 H CB 0.627 30.031 29.762 -0.596 0.000 1.505 295 H HN 0.331 nan 8.280 nan 0.000 0.530 296 F N 2.250 122.429 119.950 0.382 0.000 2.612 296 F HA 0.297 4.829 4.527 0.008 0.000 0.332 296 F C -2.365 173.497 175.800 0.103 0.000 1.167 296 F CA -2.955 55.156 58.000 0.185 0.000 0.970 296 F CB 1.377 40.445 39.000 0.114 0.000 1.234 296 F HN -0.107 nan 8.300 nan 0.000 0.453 297 P HA 0.152 nan 4.420 nan 0.000 0.272 297 P C -0.382 176.843 177.300 -0.125 0.000 1.230 297 P CA -0.128 62.647 63.100 -0.542 0.000 0.788 297 P CB 1.403 32.474 31.700 -1.049 0.000 0.949 298 D N -0.504 119.866 120.400 -0.050 0.000 2.340 298 D HA 0.190 4.834 4.640 0.008 0.000 0.220 298 D C -0.071 176.321 176.300 0.154 0.000 1.039 298 D CA 0.731 54.780 54.000 0.081 0.000 0.866 298 D CB -0.215 40.665 40.800 0.134 0.000 0.913 298 D HN 0.300 nan 8.370 nan 0.000 0.523 299 F N -0.272 119.618 119.950 -0.099 0.000 2.725 299 F HA 0.456 4.987 4.527 0.007 0.000 0.309 299 F C -1.898 173.827 175.800 -0.126 0.000 1.132 299 F CA -0.883 57.079 58.000 -0.063 0.000 0.957 299 F CB 1.306 40.313 39.000 0.012 0.000 1.286 299 F HN -0.320 nan 8.300 nan 0.000 0.440 300 S N 2.719 117.641 115.700 -1.297 0.000 2.533 300 S HA 0.742 5.217 4.470 0.008 0.000 0.271 300 S C -1.596 172.330 174.600 -1.123 0.000 1.143 300 S CA -0.114 57.521 58.200 -0.941 0.000 0.891 300 S CB 1.874 64.761 63.200 -0.521 0.000 1.105 300 S HN 1.078 nan 8.310 nan 0.000 0.468 301 T N 2.178 116.373 114.554 -0.599 0.000 2.894 301 T HA 0.583 4.938 4.350 0.008 0.000 0.309 301 T C -0.598 173.966 174.700 -0.226 0.000 1.208 301 T CA -0.553 61.321 62.100 -0.376 0.000 1.016 301 T CB 1.289 70.014 68.868 -0.239 0.000 1.192 301 T HN 0.673 nan 8.240 nan 0.000 0.491 302 R N 1.648 122.038 120.500 -0.183 0.000 2.600 302 R HA 0.252 4.596 4.340 0.008 0.000 0.392 302 R C -0.113 176.111 176.300 -0.126 0.000 1.032 302 R CA -0.280 55.756 56.100 -0.107 0.000 1.139 302 R CB 0.504 30.764 30.300 -0.066 0.000 1.400 302 R HN 0.456 nan 8.270 nan 0.000 0.566 303 D N 0.483 120.760 120.400 -0.206 0.000 2.339 303 D HA 0.067 4.712 4.640 0.008 0.000 0.217 303 D C 1.441 177.548 176.300 -0.323 0.000 1.050 303 D CA 0.401 54.272 54.000 -0.215 0.000 0.856 303 D CB 0.611 41.298 40.800 -0.188 0.000 0.922 303 D HN 0.128 nan 8.370 nan 0.000 0.518 304 I N 0.232 120.525 120.570 -0.462 0.000 2.385 304 I HA -0.028 4.147 4.170 0.008 0.000 0.244 304 I C 1.028 176.736 176.117 -0.681 0.000 1.089 304 I CA 1.036 61.907 61.300 -0.715 0.000 1.410 304 I CB -0.464 36.855 38.000 -1.134 0.000 1.117 304 I HN 0.012 nan 8.210 nan 0.000 0.429 305 H N 0.868 119.826 119.070 -0.186 0.000 2.710 305 H HA 0.485 5.045 4.556 0.007 0.000 0.361 305 H C 0.236 175.479 175.328 -0.141 0.000 1.175 305 H CA -0.666 55.294 56.048 -0.146 0.000 1.206 305 H CB 2.090 31.778 29.762 -0.123 0.000 1.750 305 H HN -0.088 nan 8.280 nan 0.000 0.553 306 R N 0.837 121.307 120.500 -0.051 0.000 2.509 306 R HA 0.222 4.567 4.340 0.008 0.000 0.300 306 R C -0.043 176.006 176.300 -0.419 0.000 0.985 306 R CA -0.156 55.880 56.100 -0.106 0.000 1.092 306 R CB -0.114 30.151 30.300 -0.058 0.000 1.237 306 R HN 0.540 nan 8.270 nan 0.000 0.546 307 N N -0.598 117.708 118.700 -0.656 0.000 3.344 307 N HA 0.131 4.875 4.740 0.008 0.000 0.296 307 N C -1.263 173.872 175.510 -0.625 0.000 1.571 307 N CA -0.694 51.812 53.050 -0.907 0.000 0.844 307 N CB 0.588 38.812 38.487 -0.438 0.000 1.718 307 N HN -0.251 nan 8.380 nan 0.000 0.589 308 Y N 0.501 120.575 120.300 -0.376 0.000 2.881 308 Y HA 0.028 4.582 4.550 0.008 0.000 0.335 308 Y C 0.453 176.232 175.900 -0.201 0.000 1.263 308 Y CA -0.206 57.757 58.100 -0.228 0.000 1.572 308 Y CB -0.348 37.945 38.460 -0.278 0.000 1.237 308 Y HN 0.008 nan 8.280 nan 0.000 0.568 309 V N 5.368 125.279 119.914 -0.005 0.000 2.334 309 V HA 0.105 4.230 4.120 0.008 0.000 0.267 309 V C 0.459 176.519 176.094 -0.056 0.000 1.040 309 V CA -0.614 61.619 62.300 -0.111 0.000 0.866 309 V CB 1.000 32.794 31.823 -0.048 0.000 1.019 309 V HN 0.782 nan 8.190 nan 0.000 0.468 310 D N 1.765 122.141 120.400 -0.040 0.000 2.369 310 D HA 0.126 4.771 4.640 0.008 0.000 0.211 310 D C 0.136 176.375 176.300 -0.101 0.000 1.077 310 D CA -0.081 53.914 54.000 -0.009 0.000 0.842 310 D CB 0.580 41.452 40.800 0.120 0.000 0.947 310 D HN 0.414 nan 8.370 nan 0.000 0.509 311 C N 0.392 119.630 119.300 -0.104 0.000 2.989 311 C HA 0.659 5.123 4.460 0.008 0.000 0.397 311 C C -1.689 173.240 174.990 -0.101 0.000 1.022 311 C CA -0.676 58.210 59.018 -0.220 0.000 1.232 311 C CB 0.760 28.250 27.740 -0.416 0.000 1.638 311 C HN 0.109 nan 8.230 nan 0.000 0.534 312 V N 7.332 127.179 119.914 -0.112 0.000 2.733 312 V HA 0.785 4.910 4.120 0.008 0.000 0.306 312 V C -1.105 175.002 176.094 0.021 0.000 1.084 312 V CA -0.313 62.003 62.300 0.028 0.000 0.905 312 V CB 1.925 33.764 31.823 0.027 0.000 1.010 312 V HN 0.948 nan 8.190 nan 0.000 0.424 313 R N 4.154 124.733 120.500 0.132 0.000 2.725 313 R HA 0.396 4.741 4.340 0.008 0.000 0.277 313 R C -1.780 174.533 176.300 0.022 0.000 0.987 313 R CA -0.561 55.632 56.100 0.155 0.000 0.901 313 R CB 2.249 32.753 30.300 0.339 0.000 1.207 313 R HN 0.731 nan 8.270 nan 0.000 0.463 314 W N 2.720 124.051 121.300 0.052 0.000 2.266 314 W HA 0.232 4.897 4.660 0.008 0.000 0.317 314 W C 0.202 176.727 176.519 0.009 0.000 1.310 314 W CA -0.212 57.129 57.345 -0.007 0.000 1.207 314 W CB 0.454 29.912 29.460 -0.004 0.000 1.199 314 W HN 0.207 nan 8.180 nan 0.000 0.544 315 L N 5.608 126.948 121.223 0.195 0.000 2.435 315 L HA 0.568 4.913 4.340 0.008 0.000 0.253 315 L C 0.712 177.668 176.870 0.143 0.000 1.087 315 L CA 0.607 55.530 54.840 0.139 0.000 0.950 315 L CB -0.081 42.021 42.059 0.072 0.000 1.304 315 L HN 0.759 nan 8.230 nan 0.000 0.453 316 G N 3.191 112.085 108.800 0.158 0.000 2.565 316 G HA2 -0.388 3.576 3.960 0.008 0.000 0.295 316 G HA3 -0.388 3.576 3.960 0.008 0.000 0.295 316 G C 0.568 175.581 174.900 0.190 0.000 1.165 316 G CA 0.530 45.698 45.100 0.112 0.000 0.977 316 G HN 0.483 nan 8.290 nan 0.000 0.546 317 D N 1.183 121.667 120.400 0.141 0.000 2.340 317 D HA 0.282 4.927 4.640 0.008 0.000 0.220 317 D C 1.329 177.729 176.300 0.167 0.000 1.039 317 D CA 0.333 54.444 54.000 0.185 0.000 0.866 317 D CB 0.060 40.903 40.800 0.073 0.000 0.913 317 D HN 0.411 nan 8.370 nan 0.000 0.523 318 L N 0.535 121.801 121.223 0.071 0.000 2.387 318 L HA 0.372 4.717 4.340 0.008 0.000 0.266 318 L C 0.062 176.733 176.870 -0.332 0.000 1.059 318 L CA -0.900 53.853 54.840 -0.145 0.000 0.801 318 L CB 1.497 43.493 42.059 -0.105 0.000 1.223 318 L HN -0.231 nan 8.230 nan 0.000 0.456 319 I N 2.313 122.452 120.570 -0.717 0.000 2.493 319 I HA 0.427 4.602 4.170 0.008 0.000 0.298 319 I C -0.245 175.540 176.117 -0.553 0.000 0.998 319 I CA -0.476 60.279 61.300 -0.910 0.000 1.137 319 I CB 1.756 38.726 38.000 -1.717 0.000 1.310 319 I HN 0.398 nan 8.210 nan 0.000 0.445 320 L N 5.396 126.473 121.223 -0.243 0.000 2.305 320 L HA 0.546 4.890 4.340 0.008 0.000 0.284 320 L C -0.047 176.949 176.870 0.211 0.000 1.013 320 L CA -0.185 54.634 54.840 -0.035 0.000 0.819 320 L CB 1.738 43.777 42.059 -0.034 0.000 1.227 320 L HN 0.778 nan 8.230 nan 0.000 0.417 321 S N 2.316 118.217 115.700 0.335 0.000 2.556 321 S HA 0.787 5.261 4.470 0.008 0.000 0.271 321 S C -1.144 173.732 174.600 0.459 0.000 1.135 321 S CA -0.989 57.500 58.200 0.481 0.000 0.858 321 S CB 2.489 66.061 63.200 0.619 0.000 1.114 321 S HN 0.626 nan 8.310 nan 0.000 0.468 322 K N -0.153 120.396 120.400 0.249 0.000 2.444 322 K HA 0.832 5.157 4.320 0.008 0.000 0.252 322 K C -0.405 175.964 176.600 -0.384 0.000 0.993 322 K CA -0.713 55.612 56.287 0.064 0.000 0.847 322 K CB 1.956 34.642 32.500 0.311 0.000 1.340 322 K HN 0.589 nan 8.250 nan 0.000 0.446 323 S N -0.467 115.035 115.700 -0.331 0.000 2.855 323 S HA 0.345 4.819 4.470 0.008 0.000 0.308 323 S C 0.039 174.645 174.600 0.010 0.000 1.077 323 S CA -0.549 57.519 58.200 -0.220 0.000 0.896 323 S CB 0.604 63.651 63.200 -0.256 0.000 1.339 323 S HN 0.883 nan 8.310 nan 0.000 0.602 324 C N 0.763 120.081 119.300 0.030 0.000 2.294 324 C HA 0.613 5.077 4.460 0.008 0.000 0.348 324 C C 0.510 175.517 174.990 0.027 0.000 1.355 324 C CA -0.577 58.492 59.018 0.085 0.000 1.774 324 C CB -2.398 25.421 27.740 0.132 0.000 2.259 324 C HN 0.756 nan 8.230 nan 0.000 0.570 325 E N 0.828 121.026 120.200 -0.003 0.000 2.651 325 E HA 0.149 4.504 4.350 0.008 0.000 0.208 325 E C -0.121 176.396 176.600 -0.139 0.000 0.997 325 E CA -0.361 56.008 56.400 -0.050 0.000 1.020 325 E CB -0.048 29.629 29.700 -0.038 0.000 1.052 325 E HN 0.510 nan 8.360 nan 0.000 0.465 326 N N 0.577 119.150 118.700 -0.211 0.000 2.754 326 N HA -0.190 4.554 4.740 0.008 0.000 0.248 326 N C -0.999 173.879 175.510 -1.053 0.000 1.093 326 N CA 1.141 53.767 53.050 -0.706 0.000 0.699 326 N CB -1.127 37.108 38.487 -0.420 0.000 1.016 326 N HN 0.312 nan 8.380 nan 0.000 0.552 327 A N 0.048 122.529 122.820 -0.566 0.000 2.540 327 A HA 0.736 5.060 4.320 0.008 0.000 0.297 327 A C -0.483 177.173 177.584 0.121 0.000 1.056 327 A CA -0.586 51.321 52.037 -0.218 0.000 0.700 327 A CB 1.455 20.381 19.000 -0.124 0.000 1.280 327 A HN 0.151 nan 8.150 nan 0.000 0.398 328 I N 2.536 123.188 120.570 0.137 0.000 2.330 328 I HA 0.361 4.535 4.170 0.008 0.000 0.289 328 I C -0.501 175.527 176.117 -0.148 0.000 1.001 328 I CA -0.801 60.523 61.300 0.039 0.000 1.193 328 I CB 1.696 39.614 38.000 -0.137 0.000 1.345 328 I HN 0.363 nan 8.210 nan 0.000 0.461 329 V N 5.781 125.694 119.914 -0.001 0.000 2.509 329 V HA 0.185 4.310 4.120 0.008 0.000 0.284 329 V C -0.023 176.055 176.094 -0.026 0.000 1.047 329 V CA -0.548 61.708 62.300 -0.074 0.000 0.952 329 V CB 1.653 33.435 31.823 -0.068 0.000 0.988 329 V HN 0.828 nan 8.190 nan 0.000 0.469 330 C N 8.337 127.530 119.300 -0.180 0.000 2.273 330 C HA 0.842 5.307 4.460 0.008 0.000 0.328 330 C C -0.588 174.421 174.990 0.032 0.000 1.275 330 C CA -0.568 58.364 59.018 -0.144 0.000 1.704 330 C CB -0.632 26.953 27.740 -0.259 0.000 2.326 330 C HN 1.002 nan 8.230 nan 0.000 0.517 331 W N 5.295 126.507 121.300 -0.148 0.000 3.005 331 W HA 0.632 5.296 4.660 0.007 0.000 0.343 331 W C -2.033 174.414 176.519 -0.119 0.000 1.243 331 W CA -0.907 56.361 57.345 -0.129 0.000 1.186 331 W CB 0.827 30.206 29.460 -0.136 0.000 1.453 331 W HN 0.756 nan 8.180 nan 0.000 0.575 332 K N 0.474 120.954 120.400 0.133 0.000 2.512 332 K HA 0.689 5.014 4.320 0.008 0.000 0.263 332 K C -3.096 173.600 176.600 0.159 0.000 0.966 332 K CA -1.935 54.308 56.287 -0.074 0.000 0.851 332 K CB 2.587 35.034 32.500 -0.088 0.000 1.395 332 K HN -0.090 nan 8.250 nan 0.000 0.440 333 P HA 0.183 nan 4.420 nan 0.000 0.275 333 P C 0.135 177.332 177.300 -0.173 0.000 1.228 333 P CA 0.829 63.727 63.100 -0.337 0.000 0.786 333 P CB 0.853 31.886 31.700 -1.112 0.000 0.927 334 G N 1.307 110.062 108.800 -0.075 0.000 2.750 334 G HA2 -0.209 3.756 3.960 0.008 0.000 0.228 334 G HA3 -0.209 3.756 3.960 0.008 0.000 0.228 334 G C -0.628 174.278 174.900 0.010 0.000 1.367 334 G CA -0.590 44.504 45.100 -0.010 0.000 0.871 334 G HN 0.563 nan 8.290 nan 0.000 0.560 335 K N -0.928 119.477 120.400 0.009 0.000 2.155 335 K HA 0.489 4.814 4.320 0.008 0.000 0.237 335 K C 1.796 178.399 176.600 0.004 0.000 1.040 335 K CA -0.195 56.098 56.287 0.009 0.000 0.912 335 K CB 0.372 32.877 32.500 0.008 0.000 1.137 335 K HN 0.474 nan 8.250 nan 0.000 0.498 336 M N 1.903 121.505 119.600 0.003 0.000 2.108 336 M HA -0.182 4.302 4.480 0.008 0.000 0.261 336 M C 1.460 177.761 176.300 0.001 0.000 1.066 336 M CA 1.825 57.126 55.300 0.002 0.000 1.107 336 M CB -0.191 32.410 32.600 0.001 0.000 1.356 336 M HN 0.614 nan 8.290 nan 0.000 0.406 337 E N -1.172 119.029 120.200 0.002 0.000 2.479 337 E HA 0.069 4.423 4.350 0.008 0.000 0.193 337 E C -0.664 175.936 176.600 0.000 0.000 1.049 337 E CA 0.042 56.443 56.400 0.002 0.000 0.870 337 E CB -0.787 28.915 29.700 0.003 0.000 0.944 337 E HN 0.336 nan 8.360 nan 0.000 0.492 338 D N 2.518 122.916 120.400 -0.003 0.000 2.348 338 D HA 0.066 4.711 4.640 0.008 0.000 0.253 338 D C -0.321 175.973 176.300 -0.010 0.000 1.161 338 D CA 0.040 54.036 54.000 -0.007 0.000 0.876 338 D CB 0.758 41.550 40.800 -0.012 0.000 1.160 338 D HN 0.074 nan 8.370 nan 0.000 0.459 339 D N 2.241 122.638 120.400 -0.006 0.000 2.389 339 D HA -0.046 4.599 4.640 0.008 0.000 0.247 339 D C 1.347 177.642 176.300 -0.009 0.000 1.128 339 D CA -0.466 53.532 54.000 -0.004 0.000 0.884 339 D CB 1.159 41.959 40.800 0.001 0.000 1.194 339 D HN 0.256 nan 8.370 nan 0.000 0.441 340 I N 3.364 123.931 120.570 -0.006 0.000 2.264 340 I HA -0.254 3.921 4.170 0.008 0.000 0.248 340 I C 1.315 177.437 176.117 0.007 0.000 1.111 340 I CA 1.488 62.788 61.300 -0.000 0.000 1.382 340 I CB 0.088 38.113 38.000 0.042 0.000 1.060 340 I HN 0.365 nan 8.210 nan 0.000 0.418 341 D N 0.265 120.668 120.400 0.006 0.000 2.349 341 D HA -0.031 4.613 4.640 0.008 0.000 0.224 341 D C 1.564 177.875 176.300 0.018 0.000 1.029 341 D CA 0.545 54.553 54.000 0.013 0.000 0.879 341 D CB 0.076 40.880 40.800 0.005 0.000 0.906 341 D HN 0.461 nan 8.370 nan 0.000 0.528 342 K N 0.038 120.446 120.400 0.013 0.000 2.358 342 K HA 0.148 4.473 4.320 0.008 0.000 0.200 342 K C 0.405 177.017 176.600 0.021 0.000 1.030 342 K CA -0.289 56.008 56.287 0.016 0.000 1.097 342 K CB 1.387 33.894 32.500 0.011 0.000 0.862 342 K HN -0.038 nan 8.250 nan 0.000 0.534 343 I N 3.033 123.613 120.570 0.016 0.000 2.517 343 I HA 0.018 4.193 4.170 0.008 0.000 0.285 343 I C 0.192 176.352 176.117 0.072 0.000 1.106 343 I CA 0.343 61.657 61.300 0.024 0.000 1.402 343 I CB 0.331 38.302 38.000 -0.048 0.000 1.399 343 I HN -0.008 nan 8.210 nan 0.000 0.535 344 K N 7.804 128.258 120.400 0.090 0.000 2.123 344 K HA 0.375 4.700 4.320 0.008 0.000 0.248 344 K C -1.650 175.028 176.600 0.130 0.000 0.969 344 K CA -1.394 54.947 56.287 0.091 0.000 0.882 344 K CB 0.551 33.085 32.500 0.058 0.000 1.080 344 K HN 0.170 nan 8.250 nan 0.000 0.441 345 P HA -0.246 nan 4.420 nan 0.000 0.218 345 P C 0.683 178.004 177.300 0.034 0.000 1.146 345 P CA 1.387 64.524 63.100 0.061 0.000 0.820 345 P CB 0.128 31.838 31.700 0.017 0.000 0.778 346 S N -1.947 113.776 115.700 0.039 0.000 2.527 346 S HA -0.024 4.450 4.470 0.008 0.000 0.222 346 S C 0.886 175.518 174.600 0.052 0.000 0.985 346 S CA -0.094 58.118 58.200 0.020 0.000 0.921 346 S CB -0.851 62.355 63.200 0.011 0.000 0.772 346 S HN 0.056 nan 8.310 nan 0.000 0.529 347 E N 2.093 122.375 120.200 0.137 0.000 2.652 347 E HA 0.065 4.419 4.350 0.008 0.000 0.255 347 E C 0.265 176.982 176.600 0.195 0.000 0.952 347 E CA 0.322 56.849 56.400 0.211 0.000 0.947 347 E CB 0.268 30.180 29.700 0.353 0.000 0.912 347 E HN 0.223 nan 8.360 nan 0.000 0.489 348 S N 2.984 118.763 115.700 0.132 0.000 2.526 348 S HA 0.177 4.652 4.470 0.008 0.000 0.220 348 S C -0.232 174.420 174.600 0.086 0.000 1.017 348 S CA -0.290 57.951 58.200 0.068 0.000 0.930 348 S CB 0.046 63.260 63.200 0.022 0.000 0.856 348 S HN 0.562 nan 8.310 nan 0.000 0.497 349 N N 0.960 119.736 118.700 0.127 0.000 2.466 349 N HA 0.578 5.323 4.740 0.008 0.000 0.294 349 N C -0.781 174.817 175.510 0.147 0.000 1.129 349 N CA -0.643 52.464 53.050 0.095 0.000 0.931 349 N CB 1.914 40.434 38.487 0.055 0.000 1.193 349 N HN 0.047 nan 8.380 nan 0.000 0.500 350 V N -2.206 117.761 119.914 0.088 0.000 3.141 350 V HA 0.736 4.861 4.120 0.008 0.000 0.312 350 V C -0.673 175.458 176.094 0.061 0.000 1.157 350 V CA -0.637 61.727 62.300 0.107 0.000 1.041 350 V CB 1.958 33.810 31.823 0.050 0.000 1.071 350 V HN 0.570 nan 8.190 nan 0.000 0.441 351 T N 4.019 118.634 114.554 0.102 0.000 2.890 351 T HA 0.569 4.923 4.350 0.008 0.000 0.295 351 T C -0.535 174.212 174.700 0.079 0.000 0.993 351 T CA -0.190 61.944 62.100 0.057 0.000 0.979 351 T CB 0.906 69.796 68.868 0.037 0.000 0.967 351 T HN 0.636 nan 8.240 nan 0.000 0.441 352 I N 4.576 125.159 120.570 0.021 0.000 2.379 352 I HA 0.161 4.336 4.170 0.008 0.000 0.290 352 I C 0.670 176.775 176.117 -0.020 0.000 1.063 352 I CA -0.320 60.983 61.300 0.006 0.000 1.351 352 I CB 0.622 38.586 38.000 -0.060 0.000 1.410 352 I HN 0.593 nan 8.210 nan 0.000 0.505 353 L N 5.641 126.855 121.223 -0.014 0.000 2.607 353 L HA 0.432 4.777 4.340 0.008 0.000 0.228 353 L C 0.896 177.737 176.870 -0.049 0.000 1.123 353 L CA 0.316 55.139 54.840 -0.028 0.000 0.890 353 L CB -0.007 42.050 42.059 -0.002 0.000 1.103 353 L HN 0.909 nan 8.230 nan 0.000 0.468 354 G N -0.499 108.237 108.800 -0.107 0.000 2.350 354 G HA2 0.313 4.278 3.960 0.008 0.000 0.304 354 G HA3 0.313 4.278 3.960 0.008 0.000 0.304 354 G C -1.559 173.148 174.900 -0.321 0.000 1.421 354 G CA -0.976 44.028 45.100 -0.159 0.000 0.934 354 G HN -0.086 nan 8.290 nan 0.000 0.632 355 R N -0.107 120.178 120.500 -0.360 0.000 2.523 355 R HA 0.499 4.843 4.340 0.008 0.000 0.278 355 R C -1.533 174.614 176.300 -0.255 0.000 1.150 355 R CA -0.770 55.099 56.100 -0.385 0.000 0.987 355 R CB 0.815 31.005 30.300 -0.184 0.000 1.232 355 R HN 0.331 nan 8.270 nan 0.000 0.424 356 F N 2.922 122.795 119.950 -0.129 0.000 2.371 356 F HA 0.320 4.851 4.527 0.007 0.000 0.363 356 F C 0.489 176.306 175.800 0.029 0.000 1.122 356 F CA -0.824 57.106 58.000 -0.117 0.000 1.129 356 F CB 0.685 39.283 39.000 -0.670 0.000 1.173 356 F HN 0.259 nan 8.300 nan 0.000 0.489 357 D N 2.639 123.192 120.400 0.255 0.000 2.312 357 D HA 0.442 5.087 4.640 0.008 0.000 0.248 357 D C -0.269 176.141 176.300 0.183 0.000 1.086 357 D CA 0.223 54.260 54.000 0.061 0.000 0.948 357 D CB 1.377 42.181 40.800 0.008 0.000 1.162 357 D HN 0.515 nan 8.370 nan 0.000 0.446 358 Y N -2.711 117.570 120.300 -0.032 0.000 2.905 358 Y HA 0.639 5.192 4.550 0.004 0.000 0.322 358 Y C -1.017 174.838 175.900 -0.074 0.000 1.455 358 Y CA -1.170 56.771 58.100 -0.266 0.000 1.083 358 Y CB 0.751 38.654 38.460 -0.927 0.000 1.473 358 Y HN 0.115 nan 8.280 nan 0.000 0.449 359 S N 0.129 115.967 115.700 0.231 0.000 2.536 359 S HA 0.423 4.898 4.470 0.008 0.000 0.298 359 S C -1.355 173.409 174.600 0.274 0.000 1.083 359 S CA -0.882 57.445 58.200 0.212 0.000 0.995 359 S CB 1.375 64.712 63.200 0.229 0.000 1.058 359 S HN 0.693 nan 8.310 nan 0.000 0.488 360 Q N -0.144 119.759 119.800 0.170 0.000 2.459 360 Q HA -0.181 4.163 4.340 0.008 0.000 0.314 360 Q C -0.714 175.403 176.000 0.196 0.000 1.432 360 Q CA 0.307 56.204 55.803 0.157 0.000 0.823 360 Q CB -1.598 27.225 28.738 0.141 0.000 1.124 360 Q HN 0.651 nan 8.270 nan 0.000 0.392 361 C N 1.257 120.680 119.300 0.205 0.000 3.327 361 C HA 0.247 4.712 4.460 0.008 0.000 0.192 361 C C 0.260 175.363 174.990 0.188 0.000 1.603 361 C CA 0.111 59.275 59.018 0.244 0.000 1.222 361 C CB -0.222 27.782 27.740 0.440 0.000 1.981 361 C HN 0.653 nan 8.230 nan 0.000 0.563 362 D N 0.691 121.169 120.400 0.130 0.000 2.402 362 D HA 0.185 4.830 4.640 0.008 0.000 0.216 362 D C 0.631 177.005 176.300 0.123 0.000 1.128 362 D CA -0.179 53.884 54.000 0.104 0.000 0.833 362 D CB -0.099 40.738 40.800 0.061 0.000 0.971 362 D HN 0.699 nan 8.370 nan 0.000 0.503 363 I N -2.041 118.607 120.570 0.129 0.000 2.612 363 I HA 0.422 4.596 4.170 0.008 0.000 0.295 363 I C 0.414 176.656 176.117 0.207 0.000 1.011 363 I CA -1.280 60.094 61.300 0.125 0.000 1.326 363 I CB 0.771 38.797 38.000 0.044 0.000 1.427 363 I HN -0.002 nan 8.210 nan 0.000 0.537 364 W N 3.939 125.325 121.300 0.143 0.000 2.415 364 W HA 0.392 5.056 4.660 0.008 0.000 0.355 364 W C -0.858 175.788 176.519 0.212 0.000 1.161 364 W CA -1.314 56.136 57.345 0.176 0.000 1.315 364 W CB 0.023 29.646 29.460 0.272 0.000 1.261 364 W HN 0.823 nan 8.180 nan 0.000 0.636 365 Y N 1.512 121.988 120.300 0.293 0.000 3.202 365 Y HA -0.181 4.374 4.550 0.007 0.000 0.188 365 Y C -0.922 175.000 175.900 0.036 0.000 1.761 365 Y CA 0.144 58.284 58.100 0.066 0.000 1.315 365 Y CB -1.282 37.021 38.460 -0.261 0.000 1.545 365 Y HN 0.396 nan 8.280 nan 0.000 0.463 366 M N 2.452 122.059 119.600 0.011 0.000 2.035 366 M HA 0.432 4.916 4.480 0.008 0.000 0.286 366 M C -0.361 175.921 176.300 -0.029 0.000 0.907 366 M CA -0.461 54.858 55.300 0.033 0.000 0.935 366 M CB 1.679 34.349 32.600 0.116 0.000 1.557 366 M HN 0.231 nan 8.290 nan 0.000 0.426 367 R N 2.283 122.725 120.500 -0.096 0.000 2.393 367 R HA 0.689 5.033 4.340 0.008 0.000 0.310 367 R C -0.485 175.776 176.300 -0.065 0.000 0.968 367 R CA -0.284 55.704 56.100 -0.187 0.000 0.867 367 R CB 0.978 31.118 30.300 -0.267 0.000 1.124 367 R HN 0.469 nan 8.270 nan 0.000 0.450 368 F N 0.041 120.011 119.950 0.033 0.000 2.370 368 F HA 0.749 5.280 4.527 0.007 0.000 0.319 368 F C 0.307 176.173 175.800 0.111 0.000 1.129 368 F CA -0.969 57.078 58.000 0.078 0.000 1.109 368 F CB 0.885 39.945 39.000 0.100 0.000 1.262 368 F HN 0.475 nan 8.300 nan 0.000 0.534 369 S N -0.223 115.756 115.700 0.466 0.000 2.667 369 S HA 0.866 5.341 4.470 0.008 0.000 0.292 369 S C -0.713 174.247 174.600 0.601 0.000 1.126 369 S CA -0.186 58.275 58.200 0.435 0.000 0.881 369 S CB 1.441 64.822 63.200 0.301 0.000 1.132 369 S HN 1.186 nan 8.310 nan 0.000 0.492 370 T N -1.191 113.695 114.554 0.553 0.000 2.916 370 T HA 0.600 4.955 4.350 0.008 0.000 0.292 370 T C -0.716 174.262 174.700 0.464 0.000 1.064 370 T CA -0.764 61.605 62.100 0.447 0.000 1.011 370 T CB 1.192 70.232 68.868 0.285 0.000 1.152 370 T HN 0.822 nan 8.240 nan 0.000 0.510 371 D N 0.657 121.018 120.400 -0.065 0.000 2.384 371 D HA 0.049 4.694 4.640 0.008 0.000 0.244 371 D C 1.049 177.306 176.300 -0.072 0.000 1.251 371 D CA -0.829 53.087 54.000 -0.140 0.000 0.961 371 D CB 0.467 40.892 40.800 -0.625 0.000 1.116 371 D HN 0.443 nan 8.370 nan 0.000 0.484 372 F N -0.097 119.440 119.950 -0.689 0.000 2.091 372 F HA -0.151 4.381 4.527 0.007 0.000 0.299 372 F C 1.579 177.022 175.800 -0.594 0.000 1.103 372 F CA 1.324 58.732 58.000 -0.987 0.000 1.228 372 F CB -0.221 37.898 39.000 -1.469 0.000 0.984 372 F HN 0.351 nan 8.300 nan 0.000 0.477 373 W N 0.768 121.962 121.300 -0.177 0.000 3.047 373 W HA 0.162 4.826 4.660 0.007 0.000 0.250 373 W C 0.568 176.993 176.519 -0.157 0.000 1.314 373 W CA 0.615 57.851 57.345 -0.182 0.000 1.540 373 W CB -0.567 28.866 29.460 -0.044 0.000 1.127 373 W HN 0.082 nan 8.180 nan 0.000 0.679 374 Q N -0.095 119.713 119.800 0.013 0.000 2.478 374 Q HA -0.269 4.076 4.340 0.008 0.000 0.286 374 Q C 0.984 177.014 176.000 0.050 0.000 1.299 374 Q CA 0.852 56.678 55.803 0.038 0.000 0.826 374 Q CB -1.690 27.081 28.738 0.054 0.000 1.199 374 Q HN 0.486 nan 8.270 nan 0.000 0.451 375 K N -0.165 120.242 120.400 0.011 0.000 2.186 375 K HA 0.098 4.423 4.320 0.008 0.000 0.202 375 K C 1.344 177.925 176.600 -0.031 0.000 1.052 375 K CA 1.215 57.505 56.287 0.005 0.000 0.965 375 K CB 0.201 32.677 32.500 -0.040 0.000 0.746 375 K HN 0.486 nan 8.250 nan 0.000 0.457 376 M N -0.555 118.945 119.600 -0.168 0.000 2.667 376 M HA 0.560 5.045 4.480 0.008 0.000 0.286 376 M C -1.802 174.507 176.300 0.014 0.000 1.270 376 M CA -1.249 53.992 55.300 -0.097 0.000 0.826 376 M CB 2.155 34.582 32.600 -0.288 0.000 1.743 376 M HN -0.109 nan 8.290 nan 0.000 0.460 377 L N 1.612 122.972 121.223 0.228 0.000 2.470 377 L HA 0.926 5.271 4.340 0.008 0.000 0.268 377 L C -1.843 175.337 176.870 0.516 0.000 0.964 377 L CA -0.040 55.017 54.840 0.362 0.000 0.839 377 L CB 1.988 44.163 42.059 0.193 0.000 1.276 377 L HN 0.994 nan 8.230 nan 0.000 0.403 378 A N 4.705 127.841 122.820 0.527 0.000 2.342 378 A HA 0.875 5.199 4.320 0.008 0.000 0.323 378 A C -1.739 176.024 177.584 0.298 0.000 1.125 378 A CA -0.507 51.713 52.037 0.305 0.000 0.785 378 A CB 1.505 20.508 19.000 0.005 0.000 1.221 378 A HN 0.890 nan 8.150 nan 0.000 0.463 379 L N 1.954 123.319 121.223 0.236 0.000 2.470 379 L HA 0.744 5.089 4.340 0.008 0.000 0.268 379 L C 0.151 177.073 176.870 0.087 0.000 0.964 379 L CA 0.117 55.073 54.840 0.193 0.000 0.839 379 L CB 1.891 44.076 42.059 0.210 0.000 1.276 379 L HN 0.875 nan 8.230 nan 0.000 0.403 380 G N 2.694 111.520 108.800 0.043 0.000 2.425 380 G HA2 0.466 4.431 3.960 0.008 0.000 0.302 380 G HA3 0.466 4.431 3.960 0.008 0.000 0.302 380 G C -0.534 174.413 174.900 0.078 0.000 1.159 380 G CA -0.439 44.675 45.100 0.023 0.000 0.865 380 G HN 0.867 nan 8.290 nan 0.000 0.515 381 N N -1.283 117.483 118.700 0.111 0.000 2.725 381 N HA 0.118 4.863 4.740 0.008 0.000 0.312 381 N C 1.141 176.715 175.510 0.105 0.000 1.295 381 N CA -0.627 52.517 53.050 0.157 0.000 0.914 381 N CB 0.623 39.278 38.487 0.280 0.000 1.177 381 N HN 0.543 nan 8.380 nan 0.000 0.601 382 Q N -0.985 118.885 119.800 0.118 0.000 2.451 382 Q HA 0.033 4.377 4.340 0.008 0.000 0.206 382 Q C 0.449 176.484 176.000 0.058 0.000 0.947 382 Q CA 1.018 56.872 55.803 0.085 0.000 0.937 382 Q CB -0.180 28.612 28.738 0.090 0.000 1.025 382 Q HN 0.467 nan 8.270 nan 0.000 0.511 383 V N -4.035 115.910 119.914 0.052 0.000 3.319 383 V HA 0.581 4.706 4.120 0.008 0.000 0.317 383 V C 0.887 176.970 176.094 -0.019 0.000 1.411 383 V CA 0.196 62.510 62.300 0.023 0.000 1.112 383 V CB 0.110 31.952 31.823 0.032 0.000 1.031 383 V HN 0.333 nan 8.190 nan 0.000 0.448 384 G N 0.622 109.399 108.800 -0.038 0.000 2.131 384 G HA2 -0.262 3.702 3.960 0.008 0.000 0.223 384 G HA3 -0.262 3.702 3.960 0.008 0.000 0.223 384 G C 0.072 174.875 174.900 -0.161 0.000 0.990 384 G CA 0.300 45.327 45.100 -0.122 0.000 0.671 384 G HN 0.776 nan 8.290 nan 0.000 0.521 385 K N 0.360 120.687 120.400 -0.121 0.000 2.201 385 K HA 0.687 5.011 4.320 0.008 0.000 0.278 385 K C 0.284 176.715 176.600 -0.282 0.000 1.027 385 K CA -0.744 55.409 56.287 -0.223 0.000 0.909 385 K CB 0.447 32.818 32.500 -0.216 0.000 1.062 385 K HN 0.168 nan 8.250 nan 0.000 0.465 386 L N 4.934 125.891 121.223 -0.443 0.000 2.307 386 L HA 0.337 4.682 4.340 0.008 0.000 0.282 386 L C -0.991 175.510 176.870 -0.615 0.000 1.051 386 L CA -0.829 53.735 54.840 -0.460 0.000 0.804 386 L CB 0.740 42.427 42.059 -0.620 0.000 1.197 386 L HN 0.635 nan 8.230 nan 0.000 0.431 387 Y N 2.343 122.413 120.300 -0.383 0.000 2.352 387 Y HA 0.512 5.066 4.550 0.007 0.000 0.339 387 Y C -0.184 175.355 175.900 -0.601 0.000 0.992 387 Y CA -0.739 56.997 58.100 -0.607 0.000 1.100 387 Y CB 1.985 39.980 38.460 -0.775 0.000 1.192 387 Y HN 0.113 nan 8.280 nan 0.000 0.458 388 V N 3.319 122.931 119.914 -0.504 0.000 2.483 388 V HA 0.314 4.438 4.120 0.008 0.000 0.297 388 V C -0.936 174.973 176.094 -0.310 0.000 1.027 388 V CA -1.194 60.978 62.300 -0.214 0.000 0.855 388 V CB 1.305 33.128 31.823 -0.000 0.000 0.995 388 V HN 0.716 nan 8.190 nan 0.000 0.424 389 W N 2.110 123.415 121.300 0.009 0.000 2.478 389 W HA 0.357 5.023 4.660 0.011 0.000 0.318 389 W C -0.203 176.322 176.519 0.010 0.000 1.062 389 W CA -0.590 56.696 57.345 -0.098 0.000 1.210 389 W CB 1.814 31.030 29.460 -0.405 0.000 1.325 389 W HN 0.531 nan 8.180 nan 0.000 0.496 390 D N 3.450 123.999 120.400 0.248 0.000 2.352 390 D HA 0.143 4.787 4.640 0.008 0.000 0.245 390 D C 0.643 177.047 176.300 0.173 0.000 1.224 390 D CA 0.168 54.342 54.000 0.289 0.000 0.879 390 D CB 0.859 41.752 40.800 0.156 0.000 1.057 390 D HN 0.301 nan 8.370 nan 0.000 0.491 391 L N 2.674 123.998 121.223 0.169 0.000 2.567 391 L HA 0.129 4.474 4.340 0.008 0.000 0.225 391 L C 1.082 178.015 176.870 0.105 0.000 1.119 391 L CA 0.043 54.949 54.840 0.111 0.000 0.871 391 L CB 0.030 42.149 42.059 0.100 0.000 1.036 391 L HN 0.288 nan 8.230 nan 0.000 0.459 392 E N 1.900 122.177 120.200 0.129 0.000 2.614 392 E HA 0.116 4.471 4.350 0.008 0.000 0.321 392 E C -0.651 175.978 176.600 0.048 0.000 1.354 392 E CA -0.066 56.390 56.400 0.094 0.000 1.469 392 E CB -0.315 29.463 29.700 0.130 0.000 1.197 392 E HN 0.182 nan 8.360 nan 0.000 0.497 393 V N -1.707 118.232 119.914 0.042 0.000 3.114 393 V HA 0.387 4.512 4.120 0.008 0.000 0.308 393 V C 1.054 177.158 176.094 0.016 0.000 1.168 393 V CA -0.935 61.375 62.300 0.016 0.000 1.015 393 V CB 2.043 33.869 31.823 0.006 0.000 1.050 393 V HN 0.199 nan 8.190 nan 0.000 0.433 394 E N 0.538 120.738 120.200 0.001 0.000 2.058 394 E HA -0.097 4.257 4.350 0.008 0.000 0.194 394 E C -0.018 176.596 176.600 0.022 0.000 0.997 394 E CA 1.895 58.301 56.400 0.010 0.000 0.801 394 E CB 0.117 29.820 29.700 0.005 0.000 0.746 394 E HN 0.829 nan 8.360 nan 0.000 0.450 395 D N -1.822 118.581 120.400 0.004 0.000 2.433 395 D HA 0.127 4.772 4.640 0.008 0.000 0.236 395 D C -2.004 174.328 176.300 0.052 0.000 1.026 395 D CA -1.657 52.370 54.000 0.045 0.000 0.884 395 D CB 1.727 42.584 40.800 0.095 0.000 1.384 395 D HN -0.257 nan 8.370 nan 0.000 0.477 396 P HA -0.179 nan 4.420 nan 0.000 0.216 396 P C 1.240 178.696 177.300 0.260 0.000 1.153 396 P CA 1.394 64.599 63.100 0.176 0.000 0.858 396 P CB -0.089 31.675 31.700 0.106 0.000 0.789 397 H N -0.411 118.739 119.070 0.133 0.000 2.559 397 H HA 0.121 4.681 4.556 0.007 0.000 0.273 397 H C 0.819 176.266 175.328 0.199 0.000 1.000 397 H CA 0.790 56.936 56.048 0.164 0.000 1.195 397 H CB -0.450 29.351 29.762 0.064 0.000 1.368 397 H HN 0.146 nan 8.280 nan 0.000 0.592 398 K N 0.867 121.102 120.400 -0.276 0.000 2.417 398 K HA 0.305 4.630 4.320 0.008 0.000 0.196 398 K C 0.649 177.247 176.600 -0.003 0.000 1.023 398 K CA 0.166 56.331 56.287 -0.203 0.000 1.122 398 K CB 0.621 32.974 32.500 -0.245 0.000 0.850 398 K HN 0.259 nan 8.250 nan 0.000 0.521 399 A N 1.985 124.863 122.820 0.097 0.000 2.540 399 A HA 0.022 4.346 4.320 0.008 0.000 0.239 399 A C -0.390 177.249 177.584 0.092 0.000 1.061 399 A CA 0.297 52.371 52.037 0.062 0.000 0.758 399 A CB 0.103 19.023 19.000 -0.134 0.000 0.991 399 A HN 0.184 nan 8.150 nan 0.000 0.502 400 K N 1.529 121.975 120.400 0.077 0.000 2.240 400 K HA 0.397 4.721 4.320 0.008 0.000 0.271 400 K C -0.663 175.948 176.600 0.018 0.000 1.018 400 K CA -0.326 55.991 56.287 0.050 0.000 0.874 400 K CB 1.472 33.974 32.500 0.004 0.000 1.098 400 K HN 0.645 nan 8.250 nan 0.000 0.458 401 C N 2.671 121.947 119.300 -0.039 0.000 2.365 401 C HA 0.625 5.090 4.460 0.008 0.000 0.351 401 C C 0.184 175.058 174.990 -0.195 0.000 1.240 401 C CA 0.058 58.913 59.018 -0.273 0.000 2.062 401 C CB 0.726 28.282 27.740 -0.307 0.000 2.387 401 C HN 0.877 nan 8.230 nan 0.000 0.537 402 T N 2.331 116.727 114.554 -0.264 0.000 2.903 402 T HA 0.772 5.127 4.350 0.008 0.000 0.299 402 T C -0.613 173.915 174.700 -0.287 0.000 1.093 402 T CA -0.191 61.799 62.100 -0.183 0.000 1.002 402 T CB 1.663 70.485 68.868 -0.077 0.000 1.127 402 T HN 0.950 nan 8.240 nan 0.000 0.488 403 T N 1.854 116.244 114.554 -0.274 0.000 2.863 403 T HA 0.738 5.092 4.350 0.008 0.000 0.285 403 T C -0.799 173.682 174.700 -0.365 0.000 1.009 403 T CA -0.884 60.966 62.100 -0.417 0.000 0.989 403 T CB 1.012 69.604 68.868 -0.461 0.000 1.004 403 T HN 0.522 nan 8.240 nan 0.000 0.455 404 L N 3.327 124.238 121.223 -0.521 0.000 2.342 404 L HA 0.592 4.937 4.340 0.008 0.000 0.276 404 L C 0.310 176.882 176.870 -0.497 0.000 0.997 404 L CA -0.773 53.682 54.840 -0.642 0.000 0.838 404 L CB 1.683 42.978 42.059 -1.274 0.000 1.224 404 L HN 1.015 nan 8.230 nan 0.000 0.416 405 T N -2.029 112.443 114.554 -0.136 0.000 2.908 405 T HA 0.545 4.900 4.350 0.008 0.000 0.290 405 T C -0.857 174.022 174.700 0.299 0.000 1.034 405 T CA -0.771 61.338 62.100 0.015 0.000 1.010 405 T CB 2.432 71.272 68.868 -0.046 0.000 1.068 405 T HN 0.497 nan 8.240 nan 0.000 0.481 406 H N 1.068 120.200 119.070 0.103 0.000 2.865 406 H HA 0.233 4.796 4.556 0.011 0.000 0.362 406 H C 0.923 176.258 175.328 0.013 0.000 1.114 406 H CA -0.468 55.632 56.048 0.087 0.000 1.208 406 H CB 1.784 31.518 29.762 -0.046 0.000 1.727 406 H HN 1.015 nan 8.280 nan 0.000 0.534 407 H N 3.713 122.654 119.070 -0.216 0.000 2.387 407 H HA -0.055 4.504 4.556 0.005 0.000 0.299 407 H C 0.375 175.763 175.328 0.101 0.000 1.090 407 H CA 1.061 57.075 56.048 -0.057 0.000 1.332 407 H CB 0.206 29.907 29.762 -0.101 0.000 1.386 407 H HN 0.389 nan 8.280 nan 0.000 0.516 408 K N 0.013 120.317 120.400 -0.160 0.000 2.444 408 K HA 0.104 4.429 4.320 0.008 0.000 0.193 408 K C -0.027 176.607 176.600 0.056 0.000 1.024 408 K CA 0.056 56.328 56.287 -0.025 0.000 1.077 408 K CB 0.212 32.721 32.500 0.016 0.000 0.833 408 K HN 0.190 nan 8.250 nan 0.000 0.517 409 C N 0.601 119.760 119.300 -0.236 0.000 2.146 409 C HA 0.474 4.938 4.460 0.008 0.000 0.338 409 C C 1.256 176.087 174.990 -0.265 0.000 1.074 409 C CA -0.674 57.965 59.018 -0.633 0.000 1.527 409 C CB -0.704 26.140 27.740 -1.494 0.000 1.915 409 C HN 0.571 nan 8.230 nan 0.000 0.453 410 G N 3.174 111.916 108.800 -0.096 0.000 3.228 410 G HA2 0.499 4.463 3.960 0.008 0.000 0.245 410 G HA3 0.499 4.463 3.960 0.008 0.000 0.245 410 G C 0.549 175.443 174.900 -0.010 0.000 1.051 410 G CA 0.752 45.828 45.100 -0.039 0.000 0.809 410 G HN 0.930 nan 8.290 nan 0.000 0.531 411 A N 0.353 123.178 122.820 0.008 0.000 2.264 411 A HA 0.819 5.144 4.320 0.008 0.000 0.304 411 A C 0.656 178.255 177.584 0.024 0.000 1.100 411 A CA 0.136 52.194 52.037 0.033 0.000 0.839 411 A CB 0.624 19.664 19.000 0.066 0.000 1.121 411 A HN 0.956 nan 8.150 nan 0.000 0.496 412 A N 0.421 123.264 122.820 0.038 0.000 2.520 412 A HA 0.475 4.800 4.320 0.008 0.000 0.245 412 A C -0.100 177.518 177.584 0.056 0.000 1.072 412 A CA 0.051 52.117 52.037 0.047 0.000 0.761 412 A CB -0.495 18.539 19.000 0.057 0.000 1.004 412 A HN 0.632 nan 8.150 nan 0.000 0.499 413 I N 3.452 124.052 120.570 0.051 0.000 2.325 413 I HA 0.231 4.405 4.170 0.008 0.000 0.291 413 I C 1.261 177.428 176.117 0.084 0.000 1.019 413 I CA -0.457 60.879 61.300 0.059 0.000 1.302 413 I CB 1.216 39.228 38.000 0.021 0.000 1.401 413 I HN 0.714 nan 8.210 nan 0.000 0.485 414 R N 3.628 124.194 120.500 0.111 0.000 2.140 414 R HA 0.204 4.549 4.340 0.008 0.000 0.213 414 R C 0.309 176.668 176.300 0.098 0.000 1.059 414 R CA 0.625 56.816 56.100 0.152 0.000 1.000 414 R CB 0.088 30.546 30.300 0.263 0.000 0.910 414 R HN 0.652 nan 8.270 nan 0.000 0.455 415 Q N -0.423 119.426 119.800 0.082 0.000 2.527 415 Q HA 0.193 4.538 4.340 0.008 0.000 0.280 415 Q C -1.487 174.531 176.000 0.030 0.000 0.977 415 Q CA -0.366 55.468 55.803 0.051 0.000 0.837 415 Q CB 2.345 31.120 28.738 0.063 0.000 1.454 415 Q HN 0.141 nan 8.270 nan 0.000 0.387 416 T N -1.357 113.203 114.554 0.010 0.000 2.932 416 T HA 0.801 5.156 4.350 0.008 0.000 0.289 416 T C -0.642 174.042 174.700 -0.027 0.000 1.039 416 T CA -0.728 61.336 62.100 -0.060 0.000 1.024 416 T CB 1.819 70.600 68.868 -0.146 0.000 1.090 416 T HN 0.306 nan 8.240 nan 0.000 0.496 417 S N 0.526 116.190 115.700 -0.059 0.000 2.614 417 S HA 0.617 5.092 4.470 0.008 0.000 0.275 417 S C -1.475 173.228 174.600 0.172 0.000 1.161 417 S CA -0.802 57.482 58.200 0.140 0.000 0.969 417 S CB 0.251 63.597 63.200 0.244 0.000 1.059 417 S HN 0.540 nan 8.310 nan 0.000 0.482 418 F N 3.116 123.285 119.950 0.365 0.000 2.375 418 F HA 0.401 4.932 4.527 0.008 0.000 0.333 418 F C 1.457 177.335 175.800 0.131 0.000 1.104 418 F CA -0.272 57.869 58.000 0.235 0.000 1.149 418 F CB 1.139 40.278 39.000 0.231 0.000 1.190 418 F HN 0.600 nan 8.300 nan 0.000 0.533 419 S N 2.443 117.939 115.700 -0.340 0.000 2.596 419 S HA 0.180 4.655 4.470 0.008 0.000 0.260 419 S C 1.401 175.881 174.600 -0.200 0.000 1.336 419 S CA -0.709 57.091 58.200 -0.666 0.000 0.993 419 S CB 0.824 63.521 63.200 -0.837 0.000 0.923 419 S HN 0.791 nan 8.310 nan 0.000 0.567 420 R N 0.842 121.112 120.500 -0.383 0.000 2.081 420 R HA -0.145 4.200 4.340 0.008 0.000 0.235 420 R C 1.288 177.283 176.300 -0.508 0.000 1.131 420 R CA 2.006 57.600 56.100 -0.842 0.000 0.960 420 R CB -0.674 29.201 30.300 -0.709 0.000 0.856 420 R HN 0.935 nan 8.270 nan 0.000 0.436 421 D N -1.200 119.033 120.400 -0.278 0.000 2.363 421 D HA -0.025 4.620 4.640 0.008 0.000 0.220 421 D C 0.301 176.566 176.300 -0.058 0.000 0.994 421 D CA 0.783 54.703 54.000 -0.134 0.000 0.890 421 D CB 0.171 40.914 40.800 -0.095 0.000 0.906 421 D HN 0.096 nan 8.370 nan 0.000 0.530 422 S N -1.928 113.738 115.700 -0.058 0.000 3.018 422 S HA -0.234 4.240 4.470 0.008 0.000 0.274 422 S C 1.279 175.980 174.600 0.169 0.000 1.300 422 S CA 0.880 59.113 58.200 0.055 0.000 1.179 422 S CB -2.389 60.791 63.200 -0.033 0.000 1.427 422 S HN 0.603 nan 8.310 nan 0.000 0.668 423 S N 0.013 115.775 115.700 0.102 0.000 2.496 423 S HA 0.379 4.854 4.470 0.008 0.000 0.224 423 S C 0.484 175.232 174.600 0.247 0.000 0.996 423 S CA 0.053 58.337 58.200 0.140 0.000 0.927 423 S CB -0.064 63.176 63.200 0.067 0.000 0.774 423 S HN 0.662 nan 8.310 nan 0.000 0.524 424 I N 1.479 122.176 120.570 0.212 0.000 2.545 424 I HA 0.512 4.686 4.170 0.008 0.000 0.292 424 I C -1.344 174.892 176.117 0.199 0.000 1.040 424 I CA -1.057 60.384 61.300 0.234 0.000 1.068 424 I CB 2.209 40.317 38.000 0.180 0.000 1.251 424 I HN 0.078 nan 8.210 nan 0.000 0.424 425 L N 7.561 128.871 121.223 0.144 0.000 2.333 425 L HA 0.613 4.957 4.340 0.008 0.000 0.280 425 L C -1.133 175.730 176.870 -0.012 0.000 1.004 425 L CA -0.207 54.535 54.840 -0.163 0.000 0.820 425 L CB 1.248 42.907 42.059 -0.666 0.000 1.247 425 L HN 0.354 nan 8.230 nan 0.000 0.416 426 I N 4.826 125.370 120.570 -0.044 0.000 2.404 426 I HA 0.638 4.813 4.170 0.008 0.000 0.293 426 I C 0.045 176.105 176.117 -0.095 0.000 0.992 426 I CA -0.508 60.719 61.300 -0.121 0.000 1.149 426 I CB 1.522 39.212 38.000 -0.516 0.000 1.315 426 I HN 0.800 nan 8.210 nan 0.000 0.446 427 A N 6.724 129.566 122.820 0.036 0.000 2.337 427 A HA 0.835 5.160 4.320 0.008 0.000 0.329 427 A C -0.503 177.162 177.584 0.134 0.000 1.146 427 A CA -0.506 51.571 52.037 0.067 0.000 0.800 427 A CB 1.763 20.817 19.000 0.091 0.000 1.220 427 A HN 0.556 nan 8.150 nan 0.000 0.472 428 V N -1.460 118.521 119.914 0.112 0.000 2.914 428 V HA 0.838 4.962 4.120 0.008 0.000 0.314 428 V C -0.243 175.937 176.094 0.143 0.000 1.084 428 V CA -0.887 61.496 62.300 0.138 0.000 0.963 428 V CB 0.830 32.717 31.823 0.106 0.000 1.025 428 V HN 1.016 nan 8.190 nan 0.000 0.432 429 C N 1.860 121.246 119.300 0.143 0.000 2.913 429 C HA 0.546 5.010 4.460 0.008 0.000 0.322 429 C C 1.190 176.206 174.990 0.043 0.000 1.292 429 C CA -0.225 58.863 59.018 0.117 0.000 1.649 429 C CB 1.803 29.661 27.740 0.195 0.000 2.139 429 C HN 1.018 nan 8.230 nan 0.000 0.475 430 D N 0.856 121.270 120.400 0.024 0.000 2.310 430 D HA -0.068 4.577 4.640 0.008 0.000 0.212 430 D C 1.175 177.461 176.300 -0.024 0.000 0.965 430 D CA 1.137 55.117 54.000 -0.033 0.000 0.879 430 D CB -0.119 40.676 40.800 -0.008 0.000 0.921 430 D HN 0.732 nan 8.370 nan 0.000 0.510 431 D N -0.934 119.475 120.400 0.015 0.000 2.358 431 D HA 0.250 4.895 4.640 0.008 0.000 0.224 431 D C 0.987 177.273 176.300 -0.023 0.000 1.123 431 D CA 0.406 54.411 54.000 0.008 0.000 0.833 431 D CB -0.064 40.758 40.800 0.037 0.000 0.946 431 D HN -0.002 nan 8.370 nan 0.000 0.505 432 A N -0.062 122.743 122.820 -0.025 0.000 3.172 432 A HA -0.214 4.110 4.320 0.008 0.000 0.263 432 A C 0.921 178.464 177.584 -0.070 0.000 1.215 432 A CA 0.969 52.965 52.037 -0.068 0.000 1.065 432 A CB -2.631 16.205 19.000 -0.273 0.000 1.148 432 A HN 0.819 nan 8.150 nan 0.000 0.904 433 S N -0.593 115.094 115.700 -0.021 0.000 2.585 433 S HA 0.705 5.180 4.470 0.008 0.000 0.273 433 S C -0.019 174.514 174.600 -0.112 0.000 1.339 433 S CA 0.044 58.184 58.200 -0.100 0.000 1.028 433 S CB 1.296 64.514 63.200 0.029 0.000 0.906 433 S HN 0.798 nan 8.310 nan 0.000 0.528 434 I N 1.396 121.742 120.570 -0.374 0.000 2.498 434 I HA 0.435 4.610 4.170 0.008 0.000 0.290 434 I C -1.345 174.426 176.117 -0.577 0.000 1.032 434 I CA -0.597 60.529 61.300 -0.290 0.000 1.073 434 I CB 1.673 39.516 38.000 -0.261 0.000 1.251 434 I HN 0.702 nan 8.210 nan 0.000 0.426 435 W N 5.290 126.523 121.300 -0.111 0.000 2.600 435 W HA 0.575 5.244 4.660 0.015 0.000 0.325 435 W C -0.127 176.325 176.519 -0.112 0.000 1.034 435 W CA -0.594 56.678 57.345 -0.122 0.000 1.226 435 W CB 1.397 30.867 29.460 0.017 0.000 1.379 435 W HN 0.262 nan 8.180 nan 0.000 0.466 436 R N 2.752 123.218 120.500 -0.057 0.000 2.310 436 R HA 0.435 4.780 4.340 0.008 0.000 0.324 436 R C -1.565 174.669 176.300 -0.109 0.000 0.955 436 R CA -0.589 55.493 56.100 -0.030 0.000 0.830 436 R CB 0.744 31.022 30.300 -0.035 0.000 1.154 436 R HN 0.608 nan 8.270 nan 0.000 0.458 437 W N 3.662 125.002 121.300 0.066 0.000 2.417 437 W HA 0.308 4.969 4.660 0.003 0.000 0.315 437 W C -0.634 176.042 176.519 0.261 0.000 1.045 437 W CA -0.500 56.922 57.345 0.128 0.000 1.221 437 W CB 1.671 31.129 29.460 -0.004 0.000 1.309 437 W HN 0.432 nan 8.180 nan 0.000 0.453 438 D N 1.737 122.404 120.400 0.444 0.000 2.177 438 D HA 0.247 4.891 4.640 0.008 0.000 0.247 438 D C -0.176 176.357 176.300 0.387 0.000 1.063 438 D CA -0.883 53.345 54.000 0.380 0.000 0.867 438 D CB 1.126 42.048 40.800 0.203 0.000 1.168 438 D HN 0.162 nan 8.370 nan 0.000 0.445 439 R N 2.286 122.933 120.500 0.245 0.000 2.347 439 R HA 0.327 4.672 4.340 0.008 0.000 0.304 439 R C -0.507 175.738 176.300 -0.091 0.000 1.072 439 R CA -0.151 55.845 56.100 -0.173 0.000 0.980 439 R CB 0.071 30.246 30.300 -0.209 0.000 0.986 439 R HN 0.383 nan 8.270 nan 0.000 0.448 440 L N 0.000 121.142 121.223 -0.135 0.000 2.949 440 L HA 0.000 4.345 4.340 0.008 0.000 0.249 440 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 440 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 440 L HN 0.000 nan 8.230 nan 0.000 0.502