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 3i0d_1_A DATA FIRST_RESID 72 DATA SEQUENCE PQPKVLTPSR KDVLVVTPWL APIVWEGTFN IDILNEQFRL QNTTIGLTVF DATA SEQUENCE AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR VTLGTGRQLS DATA SEQUENCE VLEVXXXXXX XXXXMRRMEM ISDFSERRFL SEVDYLVCVD VDMEFRDHVG DATA SEQUENCE VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DFYYMGAFFG DATA SEQUENCE GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL RHKPTKVLSP DATA SEQUENCE EYLWDQQLLG WPAVLRKLRF TAVP 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.299 177.300 -0.002 0.000 1.155 72 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 72 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 73 Q N 1.195 120.994 119.800 -0.003 0.000 2.303 73 Q HA 0.469 4.772 4.340 -0.062 0.000 0.257 73 Q C -1.963 174.037 176.000 -0.001 0.000 0.941 73 Q CA -1.626 54.177 55.803 0.000 0.000 0.931 73 Q CB 0.957 29.696 28.738 0.000 0.000 1.215 73 Q HN 0.204 nan 8.270 nan 0.000 0.437 74 P HA 0.008 nan 4.420 nan 0.000 0.266 74 P C -1.359 175.943 177.300 0.002 0.000 1.195 74 P CA 0.102 63.204 63.100 0.004 0.000 0.768 74 P CB 0.393 32.100 31.700 0.011 0.000 0.838 75 K N 2.586 122.986 120.400 -0.001 0.000 2.425 75 K HA 0.208 4.491 4.320 -0.062 0.000 0.259 75 K C 0.465 177.065 176.600 0.000 0.000 0.978 75 K CA -0.929 55.357 56.287 -0.001 0.000 0.883 75 K CB 0.989 33.486 32.500 -0.005 0.000 1.110 75 K HN 0.067 nan 8.250 nan 0.000 0.436 76 V N 2.671 122.586 119.914 0.002 0.000 2.490 76 V HA -0.184 3.899 4.120 -0.062 0.000 0.250 76 V C 1.810 177.906 176.094 0.002 0.000 1.061 76 V CA 1.495 63.798 62.300 0.004 0.000 1.064 76 V CB -0.541 31.285 31.823 0.006 0.000 0.670 76 V HN 0.652 nan 8.190 nan 0.000 0.461 77 L N -0.497 120.726 121.223 -0.000 0.000 2.611 77 L HA 0.143 4.446 4.340 -0.062 0.000 0.229 77 L C 0.279 177.145 176.870 -0.005 0.000 1.137 77 L CA 0.288 55.127 54.840 -0.002 0.000 0.901 77 L CB -0.069 41.989 42.059 -0.002 0.000 1.098 77 L HN 0.281 nan 8.230 nan 0.000 0.456 78 T N 1.407 115.957 114.554 -0.007 0.000 2.815 78 T HA 0.345 4.657 4.350 -0.062 0.000 0.289 78 T C -2.423 172.269 174.700 -0.013 0.000 1.000 78 T CA -1.279 60.814 62.100 -0.012 0.000 0.958 78 T CB 1.796 70.655 68.868 -0.014 0.000 0.944 78 T HN -0.141 nan 8.240 nan 0.000 0.442 79 P HA 0.070 nan 4.420 nan 0.000 0.267 79 P C 0.921 178.206 177.300 -0.026 0.000 1.200 79 P CA -0.089 62.999 63.100 -0.020 0.000 0.772 79 P CB 0.696 32.379 31.700 -0.028 0.000 0.855 80 S N 2.251 117.938 115.700 -0.022 0.000 2.436 80 S HA 0.028 4.460 4.470 -0.062 0.000 0.228 80 S C 0.753 175.322 174.600 -0.052 0.000 1.014 80 S CA 0.334 58.519 58.200 -0.025 0.000 0.950 80 S CB 0.009 63.209 63.200 -0.000 0.000 0.784 80 S HN 0.361 nan 8.310 nan 0.000 0.504 81 R N 0.184 120.641 120.500 -0.073 0.000 2.626 81 R HA 0.436 4.739 4.340 -0.062 0.000 0.274 81 R C -0.984 175.248 176.300 -0.114 0.000 1.031 81 R CA -0.351 55.674 56.100 -0.124 0.000 0.898 81 R CB 1.710 31.875 30.300 -0.225 0.000 1.222 81 R HN 0.117 nan 8.270 nan 0.000 0.455 82 K N 0.136 120.469 120.400 -0.111 0.000 2.374 82 K HA 0.082 4.364 4.320 -0.062 0.000 0.202 82 K C 0.425 176.966 176.600 -0.099 0.000 1.040 82 K CA 0.206 56.442 56.287 -0.085 0.000 1.085 82 K CB 0.534 32.998 32.500 -0.061 0.000 0.873 82 K HN 0.476 nan 8.250 nan 0.000 0.539 83 D N -0.138 120.171 120.400 -0.152 0.000 2.449 83 D HA 0.002 4.605 4.640 -0.062 0.000 0.210 83 D C 0.499 176.670 176.300 -0.215 0.000 1.094 83 D CA -0.053 53.854 54.000 -0.156 0.000 0.846 83 D CB 0.151 40.856 40.800 -0.157 0.000 1.003 83 D HN 0.012 nan 8.370 nan 0.000 0.504 84 V N -2.176 117.544 119.914 -0.324 0.000 3.078 84 V HA 0.564 4.647 4.120 -0.062 0.000 0.311 84 V C -0.779 175.189 176.094 -0.210 0.000 1.138 84 V CA -1.486 60.567 62.300 -0.411 0.000 1.007 84 V CB 2.208 33.297 31.823 -1.223 0.000 1.045 84 V HN -0.022 nan 8.190 nan 0.000 0.432 85 L N 3.463 124.681 121.223 -0.008 0.000 2.361 85 L HA 0.508 4.811 4.340 -0.062 0.000 0.278 85 L C 0.908 177.902 176.870 0.206 0.000 1.113 85 L CA 0.777 55.682 54.840 0.109 0.000 0.849 85 L CB 1.464 43.646 42.059 0.204 0.000 1.155 85 L HN 0.890 nan 8.230 nan 0.000 0.452 86 V N 3.605 123.600 119.914 0.135 0.000 3.578 86 V HA 0.391 4.473 4.120 -0.062 0.000 0.290 86 V C 0.173 176.347 176.094 0.132 0.000 1.376 86 V CA 0.258 62.683 62.300 0.208 0.000 1.083 86 V CB 0.332 32.238 31.823 0.138 0.000 0.911 86 V HN 0.485 nan 8.190 nan 0.000 0.433 87 V N 1.240 121.198 119.914 0.074 0.000 2.851 87 V HA 0.660 4.743 4.120 -0.062 0.000 0.307 87 V C 0.182 176.237 176.094 -0.065 0.000 1.129 87 V CA 0.469 62.764 62.300 -0.008 0.000 0.932 87 V CB 2.379 34.197 31.823 -0.008 0.000 1.024 87 V HN 0.667 nan 8.190 nan 0.000 0.426 88 T N 3.753 118.160 114.554 -0.244 0.000 2.788 88 T HA 0.450 4.763 4.350 -0.062 0.000 0.287 88 T C -1.974 172.502 174.700 -0.373 0.000 1.007 88 T CA -1.164 60.677 62.100 -0.432 0.000 1.005 88 T CB 1.169 69.248 68.868 -1.315 0.000 1.012 88 T HN 0.544 nan 8.240 nan 0.000 0.530 89 P HA 0.111 nan 4.420 nan 0.000 0.234 89 P C 0.283 177.674 177.300 0.151 0.000 1.167 89 P CA 0.402 63.511 63.100 0.015 0.000 0.763 89 P CB -0.245 31.534 31.700 0.132 0.000 0.835 90 W N -1.557 119.808 121.300 0.110 0.000 3.194 90 W HA 0.498 5.119 4.660 -0.066 0.000 0.408 90 W C -0.251 176.323 176.519 0.093 0.000 1.072 90 W CA -0.558 56.840 57.345 0.089 0.000 1.953 90 W CB -0.857 28.653 29.460 0.083 0.000 1.091 90 W HN -0.328 nan 8.180 nan 0.000 0.699 91 L N 0.499 121.665 121.223 -0.095 0.000 3.898 91 L HA -0.251 4.052 4.340 -0.062 0.000 0.407 91 L C 0.610 177.450 176.870 -0.049 0.000 1.207 91 L CA 0.539 55.353 54.840 -0.043 0.000 0.931 91 L CB -2.200 39.891 42.059 0.054 0.000 2.014 91 L HN 0.397 nan 8.230 nan 0.000 0.858 92 A N -0.277 122.414 122.820 -0.216 0.000 2.301 92 A HA 0.722 5.005 4.320 -0.062 0.000 0.298 92 A C -2.094 175.431 177.584 -0.098 0.000 1.185 92 A CA -1.334 50.652 52.037 -0.085 0.000 0.830 92 A CB 0.423 19.413 19.000 -0.017 0.000 1.112 92 A HN 0.017 nan 8.150 nan 0.000 0.508 93 P HA 0.150 nan 4.420 nan 0.000 0.265 93 P C -0.738 176.538 177.300 -0.041 0.000 1.193 93 P CA 0.452 63.545 63.100 -0.011 0.000 0.765 93 P CB 0.330 32.034 31.700 0.007 0.000 0.823 94 I N 2.864 123.433 120.570 -0.002 0.000 2.321 94 I HA 0.180 4.312 4.170 -0.062 0.000 0.291 94 I C -0.080 176.013 176.117 -0.041 0.000 0.998 94 I CA -1.028 60.234 61.300 -0.064 0.000 1.227 94 I CB 1.379 39.392 38.000 0.022 0.000 1.368 94 I HN -0.028 nan 8.210 nan 0.000 0.466 95 V N 6.361 126.121 119.914 -0.256 0.000 2.372 95 V HA 0.176 4.258 4.120 -0.062 0.000 0.261 95 V C -0.655 175.370 176.094 -0.115 0.000 1.055 95 V CA -0.221 61.988 62.300 -0.153 0.000 0.930 95 V CB -0.450 31.135 31.823 -0.397 0.000 1.031 95 V HN 0.584 nan 8.190 nan 0.000 0.479 96 W N 1.896 123.321 121.300 0.208 0.000 2.864 96 W HA 0.587 5.201 4.660 -0.077 0.000 0.343 96 W C 0.161 176.808 176.519 0.214 0.000 1.109 96 W CA -0.983 56.473 57.345 0.184 0.000 1.192 96 W CB 1.146 30.645 29.460 0.065 0.000 1.426 96 W HN 0.407 nan 8.180 nan 0.000 0.529 97 E N 0.638 121.060 120.200 0.371 0.000 2.452 97 E HA 0.342 4.655 4.350 -0.062 0.000 0.261 97 E C 1.117 177.699 176.600 -0.031 0.000 0.987 97 E CA 2.067 58.500 56.400 0.055 0.000 0.926 97 E CB 0.449 30.170 29.700 0.035 0.000 0.934 97 E HN 0.695 nan 8.360 nan 0.000 0.452 98 G N 2.718 111.373 108.800 -0.242 0.000 2.195 98 G HA2 -0.332 3.591 3.960 -0.062 0.000 0.246 98 G HA3 -0.332 3.591 3.960 -0.062 0.000 0.246 98 G C 0.969 175.811 174.900 -0.097 0.000 0.984 98 G CA 0.899 45.904 45.100 -0.160 0.000 0.633 98 G HN 0.838 nan 8.290 nan 0.000 0.525 99 T N -1.380 113.167 114.554 -0.012 0.000 3.081 99 T HA 0.535 4.848 4.350 -0.062 0.000 0.255 99 T C 0.646 175.446 174.700 0.166 0.000 1.113 99 T CA 1.023 63.198 62.100 0.124 0.000 1.082 99 T CB -0.189 68.842 68.868 0.272 0.000 0.939 99 T HN 1.436 nan 8.240 nan 0.000 0.506 100 F N -0.339 119.635 119.950 0.040 0.000 2.588 100 F HA 0.692 5.180 4.527 -0.064 0.000 0.310 100 F C -0.989 174.818 175.800 0.010 0.000 1.082 100 F CA -1.912 56.103 58.000 0.026 0.000 0.929 100 F CB 1.063 40.078 39.000 0.025 0.000 1.254 100 F HN -0.229 nan 8.300 nan 0.000 0.455 101 N N 3.274 122.074 118.700 0.167 0.000 2.500 101 N HA 0.148 4.851 4.740 -0.062 0.000 0.236 101 N C 0.475 176.110 175.510 0.208 0.000 1.022 101 N CA -0.293 52.810 53.050 0.089 0.000 0.935 101 N CB 1.131 39.654 38.487 0.061 0.000 1.147 101 N HN 0.928 nan 8.380 nan 0.000 0.512 102 I N 3.167 123.872 120.570 0.225 0.000 2.454 102 I HA -0.192 3.941 4.170 -0.062 0.000 0.254 102 I C 1.219 177.428 176.117 0.154 0.000 1.156 102 I CA 1.288 62.736 61.300 0.246 0.000 1.433 102 I CB 0.025 38.117 38.000 0.154 0.000 1.082 102 I HN 0.481 nan 8.210 nan 0.000 0.432 103 D N 0.186 120.646 120.400 0.101 0.000 2.144 103 D HA -0.131 4.471 4.640 -0.062 0.000 0.200 103 D C 2.329 178.688 176.300 0.098 0.000 0.978 103 D CA 1.461 55.512 54.000 0.084 0.000 0.833 103 D CB -0.104 40.727 40.800 0.051 0.000 0.961 103 D HN 0.388 nan 8.370 nan 0.000 0.470 104 I N 0.399 121.030 120.570 0.101 0.000 2.233 104 I HA -0.196 3.937 4.170 -0.062 0.000 0.243 104 I C 2.392 178.586 176.117 0.130 0.000 1.093 104 I CA 0.561 61.918 61.300 0.095 0.000 1.380 104 I CB -0.089 37.960 38.000 0.082 0.000 1.067 104 I HN -0.045 nan 8.210 nan 0.000 0.413 105 L N 0.421 121.748 121.223 0.174 0.000 2.046 105 L HA -0.224 4.079 4.340 -0.062 0.000 0.208 105 L C 2.348 179.422 176.870 0.341 0.000 1.077 105 L CA 1.223 56.218 54.840 0.258 0.000 0.747 105 L CB -0.767 41.415 42.059 0.205 0.000 0.896 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 N N 0.093 118.947 118.700 0.258 0.000 2.069 106 N HA -0.243 4.460 4.740 -0.062 0.000 0.191 106 N C 1.782 177.455 175.510 0.271 0.000 1.031 106 N CA 1.498 54.738 53.050 0.317 0.000 0.852 106 N CB -0.156 38.469 38.487 0.231 0.000 1.018 106 N HN 0.384 nan 8.380 nan 0.000 0.423 107 E N 0.983 121.283 120.200 0.166 0.000 2.058 107 E HA -0.187 4.125 4.350 -0.062 0.000 0.194 107 E C 1.826 178.485 176.600 0.099 0.000 0.997 107 E CA 1.261 57.727 56.400 0.109 0.000 0.801 107 E CB 0.028 29.768 29.700 0.068 0.000 0.746 107 E HN 0.404 nan 8.360 nan 0.000 0.450 108 Q N -0.819 119.029 119.800 0.079 0.000 2.084 108 Q HA -0.160 4.143 4.340 -0.062 0.000 0.202 108 Q C 2.016 177.965 176.000 -0.086 0.000 0.978 108 Q CA 1.597 57.370 55.803 -0.050 0.000 0.844 108 Q CB -0.152 28.487 28.738 -0.165 0.000 0.898 108 Q HN 0.349 nan 8.270 nan 0.000 0.426 109 F N 0.258 120.255 119.950 0.077 0.000 2.206 109 F HA -0.081 4.408 4.527 -0.062 0.000 0.298 109 F C 2.365 178.261 175.800 0.160 0.000 1.090 109 F CA 0.656 58.712 58.000 0.094 0.000 1.323 109 F CB 0.029 39.016 39.000 -0.022 0.000 1.028 109 F HN -0.074 nan 8.300 nan 0.000 0.492 110 R N 0.523 121.223 120.500 0.333 0.000 2.096 110 R HA -0.101 4.202 4.340 -0.062 0.000 0.235 110 R C 2.248 178.610 176.300 0.103 0.000 1.127 110 R CA 0.960 57.164 56.100 0.173 0.000 0.968 110 R CB -1.273 29.066 30.300 0.065 0.000 0.861 110 R HN 0.348 nan 8.270 nan 0.000 0.440 111 L N 1.117 122.384 121.223 0.074 0.000 2.187 111 L HA -0.193 4.110 4.340 -0.062 0.000 0.213 111 L C 1.740 178.631 176.870 0.035 0.000 1.100 111 L CA 1.237 56.098 54.840 0.035 0.000 0.765 111 L CB -0.208 41.855 42.059 0.007 0.000 0.904 111 L HN 0.116 nan 8.230 nan 0.000 0.437 112 Q N -0.895 118.938 119.800 0.054 0.000 2.247 112 Q HA 0.042 4.344 4.340 -0.062 0.000 0.204 112 Q C 0.138 176.196 176.000 0.097 0.000 0.872 112 Q CA -0.110 55.729 55.803 0.060 0.000 0.951 112 Q CB 0.013 28.783 28.738 0.053 0.000 1.099 112 Q HN 0.331 nan 8.270 nan 0.000 0.501 113 N N 1.505 120.272 118.700 0.112 0.000 2.714 113 N HA -0.133 4.570 4.740 -0.062 0.000 0.253 113 N C -1.177 174.427 175.510 0.157 0.000 1.024 113 N CA 0.698 53.817 53.050 0.116 0.000 0.726 113 N CB -1.078 37.454 38.487 0.074 0.000 0.908 113 N HN 0.063 nan 8.380 nan 0.000 0.542 114 T N 1.228 115.922 114.554 0.233 0.000 2.902 114 T HA 0.175 4.488 4.350 -0.062 0.000 0.301 114 T C 0.413 175.245 174.700 0.221 0.000 1.012 114 T CA 0.389 62.656 62.100 0.278 0.000 1.151 114 T CB 0.521 69.628 68.868 0.399 0.000 0.946 114 T HN 0.234 nan 8.240 nan 0.000 0.542 115 T N 4.274 118.951 114.554 0.206 0.000 2.779 115 T HA 0.529 4.842 4.350 -0.062 0.000 0.280 115 T C -0.083 174.749 174.700 0.221 0.000 0.987 115 T CA -0.544 61.664 62.100 0.181 0.000 0.966 115 T CB 0.504 69.469 68.868 0.162 0.000 0.933 115 T HN 0.295 nan 8.240 nan 0.000 0.442 116 I N 2.729 123.404 120.570 0.176 0.000 2.339 116 I HA 0.487 4.620 4.170 -0.062 0.000 0.290 116 I C 0.949 177.230 176.117 0.272 0.000 0.994 116 I CA -0.270 61.158 61.300 0.214 0.000 1.191 116 I CB 1.376 39.416 38.000 0.068 0.000 1.343 116 I HN 0.708 nan 8.210 nan 0.000 0.458 117 G N 5.995 115.008 108.800 0.356 0.000 2.372 117 G HA2 0.549 4.472 3.960 -0.062 0.000 0.283 117 G HA3 0.549 4.472 3.960 -0.062 0.000 0.283 117 G C -1.174 173.972 174.900 0.409 0.000 1.177 117 G CA -0.329 45.058 45.100 0.478 0.000 0.842 117 G HN 0.458 nan 8.290 nan 0.000 0.503 118 L N 2.708 124.139 121.223 0.348 0.000 2.325 118 L HA 0.629 4.932 4.340 -0.062 0.000 0.281 118 L C 0.572 177.615 176.870 0.288 0.000 1.004 118 L CA -0.529 54.446 54.840 0.224 0.000 0.823 118 L CB 1.797 43.854 42.059 -0.003 0.000 1.236 118 L HN 0.616 nan 8.230 nan 0.000 0.415 119 T N 2.158 116.835 114.554 0.205 0.000 2.867 119 T HA 0.747 5.060 4.350 -0.062 0.000 0.282 119 T C -0.610 174.133 174.700 0.072 0.000 1.000 119 T CA -0.732 61.469 62.100 0.169 0.000 1.042 119 T CB 1.635 70.585 68.868 0.136 0.000 0.973 119 T HN 0.566 nan 8.240 nan 0.000 0.465 120 V N 3.375 123.295 119.914 0.011 0.000 2.851 120 V HA 0.636 4.718 4.120 -0.062 0.000 0.307 120 V C -1.887 174.128 176.094 -0.133 0.000 1.129 120 V CA -1.107 61.130 62.300 -0.104 0.000 0.932 120 V CB 1.722 33.294 31.823 -0.418 0.000 1.024 120 V HN 0.916 nan 8.190 nan 0.000 0.426 121 F N 4.660 124.548 119.950 -0.104 0.000 2.421 121 F HA 0.832 5.322 4.527 -0.062 0.000 0.337 121 F C 0.578 176.341 175.800 -0.062 0.000 1.105 121 F CA -0.248 57.718 58.000 -0.057 0.000 1.049 121 F CB 2.115 41.030 39.000 -0.141 0.000 1.139 121 F HN 0.640 nan 8.300 nan 0.000 0.479 122 A N 5.174 128.065 122.820 0.120 0.000 2.745 122 A HA 0.695 4.978 4.320 -0.062 0.000 0.301 122 A C -1.297 176.371 177.584 0.140 0.000 1.188 122 A CA -0.425 51.698 52.037 0.142 0.000 0.746 122 A CB -0.042 19.013 19.000 0.092 0.000 1.207 122 A HN 0.461 nan 8.150 nan 0.000 0.432 123 I N 1.818 122.477 120.570 0.148 0.000 2.493 123 I HA 0.461 4.593 4.170 -0.062 0.000 0.298 123 I C 0.922 177.131 176.117 0.153 0.000 0.998 123 I CA -0.384 60.984 61.300 0.115 0.000 1.137 123 I CB 1.143 39.185 38.000 0.069 0.000 1.310 123 I HN 0.884 nan 8.210 nan 0.000 0.445 124 K N 3.158 123.627 120.400 0.114 0.000 1.779 124 K HA -0.285 3.997 4.320 -0.062 0.000 0.128 124 K C 1.140 177.820 176.600 0.133 0.000 1.288 124 K CA 1.606 57.962 56.287 0.115 0.000 0.398 124 K CB -0.699 31.875 32.500 0.123 0.000 0.609 124 K HN 0.540 nan 8.250 nan 0.000 0.874 125 K N 0.344 120.836 120.400 0.153 0.000 2.362 125 K HA -0.098 4.184 4.320 -0.062 0.000 0.200 125 K C 2.018 178.609 176.600 -0.015 0.000 1.046 125 K CA 1.388 57.695 56.287 0.034 0.000 0.952 125 K CB -0.162 32.322 32.500 -0.028 0.000 0.753 125 K HN 0.315 nan 8.250 nan 0.000 0.466 126 Y N 0.793 121.128 120.300 0.058 0.000 2.574 126 Y HA -0.160 4.352 4.550 -0.063 0.000 0.294 126 Y C 2.172 178.147 175.900 0.125 0.000 1.142 126 Y CA 0.501 58.724 58.100 0.206 0.000 1.314 126 Y CB -0.734 37.893 38.460 0.278 0.000 0.991 126 Y HN -0.095 nan 8.280 nan 0.000 0.555 127 V N -2.548 117.449 119.914 0.139 0.000 2.720 127 V HA -0.217 3.866 4.120 -0.062 0.000 0.256 127 V C 2.253 178.340 176.094 -0.012 0.000 1.082 127 V CA 1.479 63.817 62.300 0.064 0.000 1.101 127 V CB -1.334 30.505 31.823 0.028 0.000 0.693 127 V HN 0.282 nan 8.190 nan 0.000 0.479 128 A N -0.014 122.714 122.820 -0.154 0.000 2.070 128 A HA 0.024 4.307 4.320 -0.062 0.000 0.220 128 A C 1.877 179.302 177.584 -0.265 0.000 1.159 128 A CA 1.679 53.551 52.037 -0.274 0.000 0.656 128 A CB -0.921 17.815 19.000 -0.440 0.000 0.800 128 A HN 0.634 nan 8.150 nan 0.000 0.453 129 F N -0.627 119.319 119.950 -0.007 0.000 2.780 129 F HA 0.119 4.610 4.527 -0.060 0.000 0.299 129 F C 1.755 177.606 175.800 0.085 0.000 1.146 129 F CA 0.089 58.106 58.000 0.027 0.000 1.428 129 F CB -0.114 38.902 39.000 0.027 0.000 1.115 129 F HN 0.115 nan 8.300 nan 0.000 0.583 130 L N 0.201 121.552 121.223 0.213 0.000 2.109 130 L HA -0.186 4.117 4.340 -0.062 0.000 0.207 130 L C 2.592 179.574 176.870 0.187 0.000 1.086 130 L CA 1.248 56.193 54.840 0.175 0.000 0.760 130 L CB -0.446 41.653 42.059 0.067 0.000 0.910 130 L HN 0.087 nan 8.230 nan 0.000 0.437 131 K N 0.450 120.922 120.400 0.119 0.000 2.026 131 K HA -0.233 4.050 4.320 -0.062 0.000 0.208 131 K C 2.167 178.837 176.600 0.117 0.000 1.048 131 K CA 1.511 57.847 56.287 0.082 0.000 0.929 131 K CB -0.073 32.452 32.500 0.041 0.000 0.713 131 K HN 0.098 nan 8.250 nan 0.000 0.439 132 L N 0.721 122.040 121.223 0.159 0.000 2.109 132 L HA -0.037 4.266 4.340 -0.062 0.000 0.207 132 L C 2.055 179.051 176.870 0.210 0.000 1.086 132 L CA 1.324 56.261 54.840 0.162 0.000 0.760 132 L CB -0.614 41.543 42.059 0.164 0.000 0.910 132 L HN 0.237 nan 8.230 nan 0.000 0.437 133 F N -0.151 119.881 119.950 0.136 0.000 2.065 133 F HA -0.292 4.197 4.527 -0.064 0.000 0.298 133 F C 2.031 177.933 175.800 0.169 0.000 1.112 133 F CA 2.154 60.263 58.000 0.182 0.000 1.212 133 F CB -0.301 38.786 39.000 0.145 0.000 0.975 133 F HN 0.043 nan 8.300 nan 0.000 0.476 134 L N -0.146 121.206 121.223 0.215 0.000 2.056 134 L HA -0.177 4.126 4.340 -0.062 0.000 0.207 134 L C 2.425 179.242 176.870 -0.088 0.000 1.078 134 L CA 1.638 56.441 54.840 -0.061 0.000 0.749 134 L CB -0.783 41.211 42.059 -0.108 0.000 0.901 134 L HN 0.181 nan 8.230 nan 0.000 0.433 135 E N -0.330 119.866 120.200 -0.006 0.000 2.077 135 E HA -0.202 4.111 4.350 -0.062 0.000 0.193 135 E C 2.166 178.769 176.600 0.006 0.000 0.989 135 E CA 1.901 58.300 56.400 -0.002 0.000 0.800 135 E CB -0.044 29.672 29.700 0.027 0.000 0.746 135 E HN 0.584 nan 8.360 nan 0.000 0.452 136 T N -1.094 113.498 114.554 0.062 0.000 2.904 136 T HA 0.041 4.354 4.350 -0.062 0.000 0.267 136 T C 2.091 176.816 174.700 0.043 0.000 1.059 136 T CA 0.804 62.997 62.100 0.155 0.000 1.137 136 T CB -0.145 68.908 68.868 0.308 0.000 0.879 136 T HN 0.133 nan 8.240 nan 0.000 0.467 137 A N 2.133 124.856 122.820 -0.161 0.000 1.917 137 A HA -0.149 4.133 4.320 -0.062 0.000 0.219 137 A C 2.447 179.898 177.584 -0.220 0.000 1.182 137 A CA 1.656 53.358 52.037 -0.559 0.000 0.633 137 A CB -0.662 18.069 19.000 -0.449 0.000 0.819 137 A HN 0.461 nan 8.150 nan 0.000 0.448 138 E N 0.049 120.203 120.200 -0.078 0.000 2.153 138 E HA -0.147 4.165 4.350 -0.062 0.000 0.194 138 E C 1.888 178.420 176.600 -0.114 0.000 0.988 138 E CA 1.167 57.548 56.400 -0.031 0.000 0.811 138 E CB -0.236 29.454 29.700 -0.017 0.000 0.746 138 E HN 0.675 nan 8.360 nan 0.000 0.466 139 K N -0.570 119.717 120.400 -0.189 0.000 2.228 139 K HA -0.051 4.231 4.320 -0.062 0.000 0.202 139 K C 1.442 177.711 176.600 -0.552 0.000 1.051 139 K CA 0.806 56.858 56.287 -0.392 0.000 0.960 139 K CB 0.208 32.392 32.500 -0.527 0.000 0.743 139 K HN 0.199 nan 8.250 nan 0.000 0.458 140 H N -2.434 116.570 119.070 -0.109 0.000 3.583 140 H HA 0.094 4.613 4.556 -0.060 0.000 0.251 140 H C -0.617 174.556 175.328 -0.259 0.000 1.060 140 H CA -0.343 55.635 56.048 -0.117 0.000 1.159 140 H CB 0.383 30.145 29.762 -0.000 0.000 1.496 140 H HN -0.026 nan 8.280 nan 0.000 0.540 141 F N 3.717 123.377 119.950 -0.483 0.000 2.390 141 F HA 0.268 4.757 4.527 -0.063 0.000 0.361 141 F C 0.709 176.309 175.800 -0.333 0.000 1.124 141 F CA -0.542 57.114 58.000 -0.574 0.000 1.149 141 F CB 0.376 38.810 39.000 -0.943 0.000 1.160 141 F HN -0.036 nan 8.300 nan 0.000 0.501 142 M N 4.706 123.842 119.600 -0.774 0.000 2.503 142 M HA -0.185 4.258 4.480 -0.062 0.000 0.199 142 M C -0.493 175.698 176.300 -0.182 0.000 0.466 142 M CA 0.329 55.271 55.300 -0.597 0.000 0.510 142 M CB -2.907 29.165 32.600 -0.881 0.000 1.858 142 M HN 0.172 nan 8.290 nan 0.000 0.799 143 V N 0.458 120.294 119.914 -0.129 0.000 2.540 143 V HA 0.368 4.451 4.120 -0.062 0.000 0.297 143 V C 1.711 177.783 176.094 -0.036 0.000 1.024 143 V CA 1.517 63.781 62.300 -0.060 0.000 1.105 143 V CB 0.666 32.458 31.823 -0.051 0.000 0.938 143 V HN 0.940 nan 8.190 nan 0.000 0.482 144 G N 3.215 111.957 108.800 -0.096 0.000 2.213 144 G HA2 -0.166 3.757 3.960 -0.062 0.000 0.226 144 G HA3 -0.166 3.757 3.960 -0.062 0.000 0.226 144 G C 0.138 174.807 174.900 -0.385 0.000 0.992 144 G CA -0.008 44.961 45.100 -0.217 0.000 0.632 144 G HN 0.723 nan 8.290 nan 0.000 0.511 145 H N 0.184 119.204 119.070 -0.084 0.000 2.615 145 H HA 0.529 5.048 4.556 -0.062 0.000 0.346 145 H C 0.395 175.682 175.328 -0.069 0.000 1.200 145 H CA -0.681 55.323 56.048 -0.073 0.000 1.264 145 H CB 0.894 30.583 29.762 -0.121 0.000 1.699 145 H HN 0.170 nan 8.280 nan 0.000 0.567 146 R N 0.829 121.386 120.500 0.095 0.000 2.340 146 R HA 0.396 4.699 4.340 -0.062 0.000 0.300 146 R C -0.781 175.536 176.300 0.028 0.000 1.069 146 R CA -0.401 55.725 56.100 0.043 0.000 0.984 146 R CB 0.779 31.119 30.300 0.066 0.000 1.003 146 R HN 0.153 nan 8.270 nan 0.000 0.459 147 V N 2.580 122.474 119.914 -0.034 0.000 2.709 147 V HA 0.233 4.316 4.120 -0.062 0.000 0.308 147 V C -0.962 175.051 176.094 -0.136 0.000 1.062 147 V CA -0.804 61.446 62.300 -0.085 0.000 0.901 147 V CB 2.004 33.709 31.823 -0.197 0.000 1.003 147 V HN 0.793 nan 8.190 nan 0.000 0.425 148 H N 3.223 122.179 119.070 -0.190 0.000 2.800 148 H HA 0.558 5.076 4.556 -0.062 0.000 0.322 148 H C -1.448 173.618 175.328 -0.438 0.000 0.979 148 H CA -0.504 55.362 56.048 -0.303 0.000 1.277 148 H CB 0.987 30.631 29.762 -0.196 0.000 1.484 148 H HN 0.621 nan 8.280 nan 0.000 0.512 149 Y N 3.679 123.947 120.300 -0.053 0.000 2.299 149 Y HA 0.155 4.667 4.550 -0.063 0.000 0.326 149 Y C -0.620 175.088 175.900 -0.320 0.000 1.164 149 Y CA -0.312 57.748 58.100 -0.067 0.000 1.234 149 Y CB 0.724 39.173 38.460 -0.018 0.000 1.219 149 Y HN 0.569 nan 8.280 nan 0.000 0.497 150 Y N 1.584 121.976 120.300 0.154 0.000 2.376 150 Y HA 0.453 4.966 4.550 -0.063 0.000 0.326 150 Y C -0.690 175.054 175.900 -0.260 0.000 0.970 150 Y CA -1.082 56.926 58.100 -0.154 0.000 1.248 150 Y CB 1.015 39.248 38.460 -0.377 0.000 1.117 150 Y HN 0.235 nan 8.280 nan 0.000 0.476 151 V N 4.989 124.797 119.914 -0.177 0.000 2.364 151 V HA 0.249 4.332 4.120 -0.062 0.000 0.272 151 V C -0.455 175.432 176.094 -0.345 0.000 1.036 151 V CA -0.721 61.464 62.300 -0.191 0.000 0.880 151 V CB 0.077 31.826 31.823 -0.124 0.000 0.991 151 V HN 0.460 nan 8.190 nan 0.000 0.460 152 F N 3.281 122.951 119.950 -0.467 0.000 2.391 152 F HA 0.611 5.101 4.527 -0.061 0.000 0.359 152 F C 0.597 176.235 175.800 -0.271 0.000 1.122 152 F CA 0.014 57.711 58.000 -0.505 0.000 1.120 152 F CB 1.714 40.036 39.000 -1.131 0.000 1.142 152 F HN 0.450 nan 8.300 nan 0.000 0.483 153 T N 1.592 116.151 114.554 0.008 0.000 2.923 153 T HA 0.214 4.527 4.350 -0.062 0.000 0.311 153 T C 0.087 174.812 174.700 0.042 0.000 1.183 153 T CA -0.740 61.379 62.100 0.032 0.000 1.020 153 T CB 1.095 69.963 68.868 -0.001 0.000 1.165 153 T HN 0.622 nan 8.240 nan 0.000 0.482 154 D N 2.198 122.631 120.400 0.055 0.000 2.339 154 D HA 0.050 4.653 4.640 -0.062 0.000 0.217 154 D C 0.319 176.634 176.300 0.026 0.000 1.050 154 D CA 0.313 54.339 54.000 0.043 0.000 0.856 154 D CB 0.274 41.104 40.800 0.051 0.000 0.922 154 D HN 0.551 nan 8.370 nan 0.000 0.518 155 Q N 0.407 120.219 119.800 0.019 0.000 2.849 155 Q HA 0.286 4.589 4.340 -0.062 0.000 0.289 155 Q C -2.117 173.879 176.000 -0.006 0.000 1.012 155 Q CA -1.665 54.143 55.803 0.007 0.000 0.899 155 Q CB 1.995 30.739 28.738 0.010 0.000 1.235 155 Q HN -0.024 nan 8.270 nan 0.000 0.457 156 P HA -0.242 nan 4.420 nan 0.000 0.216 156 P C 1.009 178.294 177.300 -0.024 0.000 1.150 156 P CA 1.354 64.438 63.100 -0.027 0.000 0.843 156 P CB 0.323 32.005 31.700 -0.031 0.000 0.787 157 A N -0.273 122.536 122.820 -0.018 0.000 2.067 157 A HA -0.007 4.276 4.320 -0.062 0.000 0.219 157 A C 2.137 179.710 177.584 -0.017 0.000 1.158 157 A CA 1.607 53.633 52.037 -0.017 0.000 0.661 157 A CB -1.302 17.690 19.000 -0.013 0.000 0.801 157 A HN 0.212 nan 8.150 nan 0.000 0.452 158 A N -0.537 122.274 122.820 -0.015 0.000 2.238 158 A HA 0.380 4.663 4.320 -0.062 0.000 0.208 158 A C 0.754 178.327 177.584 -0.017 0.000 1.177 158 A CA 0.133 52.161 52.037 -0.015 0.000 0.804 158 A CB -0.419 18.574 19.000 -0.010 0.000 0.823 158 A HN 0.232 nan 8.150 nan 0.000 0.482 159 V N 3.556 123.456 119.914 -0.022 0.000 2.446 159 V HA 0.139 4.222 4.120 -0.062 0.000 0.276 159 V C -1.749 174.328 176.094 -0.027 0.000 1.030 159 V CA -1.214 61.069 62.300 -0.028 0.000 1.033 159 V CB 0.205 32.004 31.823 -0.041 0.000 0.993 159 V HN 0.410 nan 8.190 nan 0.000 0.477 160 P HA 0.265 nan 4.420 nan 0.000 0.274 160 P C -0.551 176.730 177.300 -0.031 0.000 1.231 160 P CA -0.630 62.457 63.100 -0.022 0.000 0.790 160 P CB 0.809 32.503 31.700 -0.011 0.000 0.951 161 R N 1.188 121.671 120.500 -0.028 0.000 2.593 161 R HA 0.343 4.646 4.340 -0.062 0.000 0.282 161 R C -0.470 175.811 176.300 -0.031 0.000 1.300 161 R CA -0.461 55.620 56.100 -0.031 0.000 1.221 161 R CB 0.053 30.338 30.300 -0.026 0.000 1.157 161 R HN 0.275 nan 8.270 nan 0.000 0.555 162 V N 2.722 122.611 119.914 -0.043 0.000 2.439 162 V HA 0.137 4.220 4.120 -0.062 0.000 0.282 162 V C 0.556 176.629 176.094 -0.036 0.000 1.039 162 V CA -0.541 61.734 62.300 -0.042 0.000 0.913 162 V CB 1.809 33.594 31.823 -0.062 0.000 0.983 162 V HN 0.648 nan 8.190 nan 0.000 0.460 163 T N 7.111 121.650 114.554 -0.025 0.000 2.888 163 T HA 0.408 4.721 4.350 -0.062 0.000 0.301 163 T C -0.130 174.562 174.700 -0.012 0.000 1.001 163 T CA 0.082 62.171 62.100 -0.019 0.000 1.147 163 T CB 0.093 68.952 68.868 -0.016 0.000 0.931 163 T HN 0.344 nan 8.240 nan 0.000 0.541 164 L N 2.071 123.292 121.223 -0.003 0.000 2.334 164 L HA 0.629 4.932 4.340 -0.062 0.000 0.273 164 L C 1.217 178.090 176.870 0.005 0.000 1.013 164 L CA -1.251 53.601 54.840 0.020 0.000 0.816 164 L CB 1.349 43.437 42.059 0.047 0.000 1.278 164 L HN 0.741 nan 8.230 nan 0.000 0.431 165 G N 0.085 108.890 108.800 0.007 0.000 2.667 165 G HA2 0.177 4.099 3.960 -0.062 0.000 0.250 165 G HA3 0.177 4.099 3.960 -0.062 0.000 0.250 165 G C -0.009 174.881 174.900 -0.017 0.000 1.212 165 G CA -0.212 44.881 45.100 -0.011 0.000 0.874 165 G HN 0.522 nan 8.290 nan 0.000 0.561 166 T N -1.021 113.519 114.554 -0.024 0.000 2.940 166 T HA 0.393 4.706 4.350 -0.062 0.000 0.309 166 T C 1.603 176.284 174.700 -0.032 0.000 1.056 166 T CA 1.760 63.844 62.100 -0.027 0.000 1.137 166 T CB 0.014 68.866 68.868 -0.026 0.000 0.976 166 T HN 2.051 nan 8.240 nan 0.000 0.547 167 G N 3.814 112.593 108.800 -0.034 0.000 2.159 167 G HA2 -0.207 3.716 3.960 -0.062 0.000 0.256 167 G HA3 -0.207 3.716 3.960 -0.062 0.000 0.256 167 G C 0.069 174.937 174.900 -0.052 0.000 0.977 167 G CA 0.248 45.327 45.100 -0.035 0.000 0.652 167 G HN 0.854 nan 8.290 nan 0.000 0.531 168 R N -0.229 120.233 120.500 -0.063 0.000 2.599 168 R HA 0.729 5.032 4.340 -0.062 0.000 0.295 168 R C -0.343 175.889 176.300 -0.114 0.000 0.963 168 R CA -0.636 55.412 56.100 -0.086 0.000 0.883 168 R CB 1.648 31.935 30.300 -0.021 0.000 1.171 168 R HN 0.311 nan 8.270 nan 0.000 0.450 169 Q N 1.724 121.387 119.800 -0.229 0.000 2.456 169 Q HA 0.548 4.851 4.340 -0.062 0.000 0.284 169 Q C -1.672 174.137 176.000 -0.320 0.000 1.061 169 Q CA -1.014 54.568 55.803 -0.368 0.000 0.799 169 Q CB 3.328 31.593 28.738 -0.789 0.000 1.445 169 Q HN 0.411 nan 8.270 nan 0.000 0.411 170 L N 0.218 121.315 121.223 -0.210 0.000 2.431 170 L HA 0.643 4.946 4.340 -0.062 0.000 0.266 170 L C -1.460 175.379 176.870 -0.052 0.000 0.978 170 L CA -0.165 54.653 54.840 -0.035 0.000 0.822 170 L CB 2.344 44.423 42.059 0.033 0.000 1.310 170 L HN 0.548 nan 8.230 nan 0.000 0.409 171 S N 2.574 118.265 115.700 -0.014 0.000 2.536 171 S HA 0.678 5.111 4.470 -0.062 0.000 0.298 171 S C -0.958 173.584 174.600 -0.097 0.000 1.083 171 S CA -0.542 57.644 58.200 -0.022 0.000 0.995 171 S CB 2.175 65.395 63.200 0.034 0.000 1.058 171 S HN 0.385 nan 8.310 nan 0.000 0.488 172 V N 3.633 123.478 119.914 -0.116 0.000 2.398 172 V HA 0.454 4.537 4.120 -0.062 0.000 0.286 172 V C -0.755 175.213 176.094 -0.210 0.000 1.026 172 V CA -0.537 61.670 62.300 -0.156 0.000 0.868 172 V CB 1.015 32.776 31.823 -0.104 0.000 0.982 172 V HN 0.675 nan 8.190 nan 0.000 0.443 173 L N 4.500 125.521 121.223 -0.337 0.000 2.294 173 L HA 0.537 4.840 4.340 -0.062 0.000 0.283 173 L C 0.214 176.963 176.870 -0.203 0.000 1.015 173 L CA -0.295 54.329 54.840 -0.360 0.000 0.831 173 L CB 1.536 43.139 42.059 -0.761 0.000 1.217 173 L HN 0.610 nan 8.230 nan 0.000 0.420 174 E N 2.692 122.839 120.200 -0.089 0.000 2.344 174 E HA 0.314 4.627 4.350 -0.062 0.000 0.270 174 E C -0.294 176.331 176.600 0.041 0.000 1.021 174 E CA -0.487 55.901 56.400 -0.019 0.000 0.887 174 E CB 1.392 31.086 29.700 -0.009 0.000 0.997 174 E HN 0.452 nan 8.360 nan 0.000 0.429 187 R N 1.102 121.495 120.500 -0.177 0.000 2.073 187 R HA 0.099 4.401 4.340 -0.062 0.000 0.234 187 R C 1.815 177.895 176.300 -0.366 0.000 1.134 187 R CA 2.304 58.268 56.100 -0.228 0.000 0.952 187 R CB -1.442 nan 30.300 nan 0.000 0.850 187 R HN 0.600 nan 8.270 nan 0.000 0.433 188 R N -0.430 119.756 120.500 -0.522 0.000 2.070 188 R HA -0.000 4.303 4.340 -0.062 0.000 0.233 188 R C 2.593 178.677 176.300 -0.360 0.000 1.137 188 R CA 1.691 57.321 56.100 -0.784 0.000 0.945 188 R CB -0.323 29.472 30.300 -0.842 0.000 0.845 188 R HN 0.317 nan 8.270 nan 0.000 0.430 189 M N 0.537 119.997 119.600 -0.234 0.000 2.086 189 M HA -0.162 4.281 4.480 -0.062 0.000 0.261 189 M C 2.108 178.284 176.300 -0.206 0.000 1.067 189 M CA 1.559 56.768 55.300 -0.152 0.000 1.116 189 M CB -0.933 31.589 32.600 -0.130 0.000 1.348 189 M HN 0.196 nan 8.290 nan 0.000 0.407 190 E N 0.224 120.202 120.200 -0.370 0.000 2.049 190 E HA -0.213 4.100 4.350 -0.062 0.000 0.198 190 E C 2.087 178.517 176.600 -0.283 0.000 1.007 190 E CA 1.641 57.661 56.400 -0.634 0.000 0.809 190 E CB -0.011 29.311 29.700 -0.630 0.000 0.749 190 E HN 0.420 nan 8.360 nan 0.000 0.450 191 M N -0.052 119.446 119.600 -0.169 0.000 2.132 191 M HA -0.135 4.308 4.480 -0.062 0.000 0.263 191 M C 2.314 178.637 176.300 0.037 0.000 1.065 191 M CA 1.174 56.459 55.300 -0.025 0.000 1.122 191 M CB -0.152 32.453 32.600 0.008 0.000 1.365 191 M HN 0.213 nan 8.290 nan 0.000 0.411 192 I N -0.764 119.800 120.570 -0.010 0.000 2.315 192 I HA -0.265 3.868 4.170 -0.062 0.000 0.248 192 I C 2.721 178.958 176.117 0.199 0.000 1.117 192 I CA 1.077 62.466 61.300 0.149 0.000 1.404 192 I CB -0.354 37.725 38.000 0.132 0.000 1.071 192 I HN 0.298 nan 8.210 nan 0.000 0.419 193 S N 0.620 116.352 115.700 0.054 0.000 2.356 193 S HA -0.264 4.169 4.470 -0.062 0.000 0.223 193 S C 1.856 176.469 174.600 0.023 0.000 1.032 193 S CA 2.090 60.298 58.200 0.013 0.000 1.005 193 S CB -0.279 62.902 63.200 -0.032 0.000 0.867 193 S HN 0.480 nan 8.310 nan 0.000 0.449 194 D N 0.070 120.496 120.400 0.042 0.000 2.097 194 D HA -0.142 4.461 4.640 -0.062 0.000 0.195 194 D C 1.752 178.103 176.300 0.086 0.000 0.989 194 D CA 1.548 55.582 54.000 0.056 0.000 0.827 194 D CB -0.518 40.330 40.800 0.080 0.000 0.966 194 D HN 0.549 nan 8.370 nan 0.000 0.456 195 F N 0.847 120.818 119.950 0.035 0.000 2.206 195 F HA -0.080 4.410 4.527 -0.062 0.000 0.298 195 F C 2.288 178.011 175.800 -0.127 0.000 1.090 195 F CA 1.792 59.812 58.000 0.033 0.000 1.323 195 F CB -0.562 38.598 39.000 0.267 0.000 1.028 195 F HN 0.023 nan 8.300 nan 0.000 0.492 196 S N -0.475 115.090 115.700 -0.224 0.000 2.474 196 S HA -0.134 4.298 4.470 -0.062 0.000 0.235 196 S C 1.427 175.788 174.600 -0.398 0.000 0.997 196 S CA 1.177 59.129 58.200 -0.414 0.000 0.949 196 S CB -0.686 62.450 63.200 -0.106 0.000 0.766 196 S HN 0.697 nan 8.310 nan 0.000 0.517 197 E N 0.392 120.402 120.200 -0.317 0.000 2.474 197 E HA 0.149 4.461 4.350 -0.062 0.000 0.195 197 E C -0.098 176.290 176.600 -0.354 0.000 1.039 197 E CA -0.306 55.933 56.400 -0.268 0.000 0.881 197 E CB 0.328 29.934 29.700 -0.157 0.000 0.970 197 E HN 0.319 nan 8.360 nan 0.000 0.486 198 R N 1.665 121.824 120.500 -0.569 0.000 2.543 198 R HA 0.097 4.400 4.340 -0.062 0.000 0.277 198 R C 1.401 177.260 176.300 -0.735 0.000 1.074 198 R CA -0.069 55.570 56.100 -0.768 0.000 1.076 198 R CB 0.246 29.688 30.300 -1.429 0.000 0.993 198 R HN 0.160 nan 8.270 nan 0.000 0.459 199 R N 2.732 122.932 120.500 -0.500 0.000 2.148 199 R HA -0.124 4.179 4.340 -0.062 0.000 0.227 199 R C 1.850 178.032 176.300 -0.197 0.000 1.103 199 R CA 1.407 57.344 56.100 -0.271 0.000 0.983 199 R CB -0.982 29.238 30.300 -0.134 0.000 0.874 199 R HN 0.724 nan 8.270 nan 0.000 0.451 200 F N -0.302 119.595 119.950 -0.089 0.000 2.546 200 F HA 0.074 4.564 4.527 -0.062 0.000 0.298 200 F C 1.417 177.162 175.800 -0.090 0.000 1.120 200 F CA -0.001 57.964 58.000 -0.058 0.000 1.456 200 F CB -0.263 38.725 39.000 -0.020 0.000 1.088 200 F HN -0.160 nan 8.300 nan 0.000 0.572 201 L N 1.460 122.569 121.223 -0.189 0.000 2.610 201 L HA -0.011 4.292 4.340 -0.062 0.000 0.232 201 L C 2.517 179.327 176.870 -0.100 0.000 1.149 201 L CA 0.880 55.606 54.840 -0.189 0.000 0.872 201 L CB -1.178 40.573 42.059 -0.514 0.000 0.992 201 L HN 0.421 nan 8.230 nan 0.000 0.447 202 S N -1.174 114.485 115.700 -0.069 0.000 2.442 202 S HA -0.185 4.248 4.470 -0.062 0.000 0.236 202 S C 1.950 176.552 174.600 0.002 0.000 1.007 202 S CA 1.201 59.374 58.200 -0.046 0.000 0.965 202 S CB -0.438 62.741 63.200 -0.034 0.000 0.773 202 S HN 0.525 nan 8.310 nan 0.000 0.504 203 E N 1.130 121.361 120.200 0.051 0.000 2.158 203 E HA 0.274 4.587 4.350 -0.062 0.000 0.191 203 E C 0.949 177.598 176.600 0.083 0.000 0.982 203 E CA 0.886 57.332 56.400 0.077 0.000 0.823 203 E CB -0.818 nan 29.700 nan 0.000 0.766 203 E HN 0.522 nan 8.360 nan 0.000 0.468 204 V N 2.454 122.421 119.914 0.089 0.000 2.637 204 V HA 0.071 4.153 4.120 -0.062 0.000 0.296 204 V C 0.486 176.603 176.094 0.039 0.000 1.046 204 V CA 0.218 62.585 62.300 0.111 0.000 1.066 204 V CB 1.555 33.467 31.823 0.149 0.000 0.968 204 V HN 0.469 nan 8.190 nan 0.000 0.483 205 D N 1.992 122.427 120.400 0.057 0.000 2.394 205 D HA 0.106 4.709 4.640 -0.062 0.000 0.226 205 D C -0.235 175.856 176.300 -0.347 0.000 0.990 205 D CA 1.129 55.056 54.000 -0.122 0.000 0.902 205 D CB 0.533 41.304 40.800 -0.047 0.000 1.038 205 D HN 0.559 nan 8.370 nan 0.000 0.499 206 Y N -0.186 120.182 120.300 0.114 0.000 2.545 206 Y HA 0.502 5.015 4.550 -0.062 0.000 0.348 206 Y C -0.278 175.716 175.900 0.157 0.000 1.002 206 Y CA -0.844 57.335 58.100 0.132 0.000 1.039 206 Y CB 2.187 40.731 38.460 0.140 0.000 1.271 206 Y HN -0.333 nan 8.280 nan 0.000 0.467 207 L N 2.739 124.153 121.223 0.318 0.000 2.365 207 L HA 0.773 5.076 4.340 -0.062 0.000 0.273 207 L C -1.237 175.780 176.870 0.245 0.000 1.000 207 L CA -1.067 53.934 54.840 0.267 0.000 0.819 207 L CB 1.926 44.102 42.059 0.194 0.000 1.284 207 L HN 0.340 nan 8.230 nan 0.000 0.418 208 V N 1.525 121.586 119.914 0.246 0.000 2.588 208 V HA 0.408 4.491 4.120 -0.062 0.000 0.304 208 V C -0.772 175.316 176.094 -0.010 0.000 1.042 208 V CA -0.562 61.871 62.300 0.222 0.000 0.877 208 V CB 1.914 34.001 31.823 0.439 0.000 0.996 208 V HN 0.820 nan 8.190 nan 0.000 0.425 209 C N 5.274 124.408 119.300 -0.277 0.000 2.316 209 C HA 0.793 5.216 4.460 -0.062 0.000 0.324 209 C C 0.028 174.787 174.990 -0.385 0.000 1.226 209 C CA -0.794 57.964 59.018 -0.435 0.000 1.450 209 C CB 0.552 27.704 27.740 -0.981 0.000 2.123 209 C HN 0.793 nan 8.230 nan 0.000 0.454 210 V N -0.146 119.656 119.914 -0.187 0.000 3.040 210 V HA 0.674 4.757 4.120 -0.062 0.000 0.312 210 V C -0.656 175.445 176.094 0.012 0.000 1.115 210 V CA -0.576 61.666 62.300 -0.098 0.000 0.998 210 V CB 1.532 33.248 31.823 -0.178 0.000 1.042 210 V HN 0.608 nan 8.190 nan 0.000 0.433 211 D N 1.012 121.452 120.400 0.066 0.000 2.449 211 D HA 0.166 4.769 4.640 -0.062 0.000 0.236 211 D C 0.660 176.932 176.300 -0.047 0.000 1.149 211 D CA 0.526 54.529 54.000 0.004 0.000 0.878 211 D CB 1.839 42.628 40.800 -0.019 0.000 1.198 211 D HN 0.535 nan 8.370 nan 0.000 0.446 212 V N 1.428 121.251 119.914 -0.152 0.000 3.471 212 V HA -0.064 4.019 4.120 -0.062 0.000 0.258 212 V C 0.336 176.314 176.094 -0.195 0.000 1.192 212 V CA 0.484 62.605 62.300 -0.299 0.000 1.116 212 V CB -0.108 31.584 31.823 -0.218 0.000 0.792 212 V HN 0.551 nan 8.190 nan 0.000 0.459 213 D N 1.172 121.332 120.400 -0.401 0.000 2.934 213 D HA 0.171 4.774 4.640 -0.062 0.000 0.237 213 D C 0.041 176.008 176.300 -0.556 0.000 1.158 213 D CA 0.153 53.565 54.000 -0.980 0.000 0.971 213 D CB 0.059 40.110 40.800 -1.250 0.000 1.123 213 D HN 0.257 nan 8.370 nan 0.000 0.467 214 M N 0.656 120.074 119.600 -0.304 0.000 2.644 214 M HA 0.352 4.795 4.480 -0.062 0.000 0.273 214 M C -0.854 175.330 176.300 -0.193 0.000 1.253 214 M CA -0.513 54.530 55.300 -0.429 0.000 0.852 214 M CB 2.507 34.572 32.600 -0.893 0.000 1.708 214 M HN 0.234 nan 8.290 nan 0.000 0.471 215 E N 0.390 120.399 120.200 -0.319 0.000 2.366 215 E HA 0.670 4.982 4.350 -0.062 0.000 0.278 215 E C -1.786 174.761 176.600 -0.089 0.000 0.923 215 E CA -0.681 55.669 56.400 -0.082 0.000 0.761 215 E CB 1.858 31.570 29.700 0.021 0.000 1.231 215 E HN 0.325 nan 8.360 nan 0.000 0.443 216 F N 1.573 121.611 119.950 0.146 0.000 2.438 216 F HA 0.373 4.864 4.527 -0.060 0.000 0.356 216 F C 1.552 177.352 175.800 0.001 0.000 1.099 216 F CA -0.469 57.623 58.000 0.153 0.000 1.185 216 F CB 1.096 40.191 39.000 0.158 0.000 1.115 216 F HN 0.420 nan 8.300 nan 0.000 0.526 217 R N 0.426 120.903 120.500 -0.038 0.000 2.335 217 R HA 0.166 4.468 4.340 -0.062 0.000 0.210 217 R C -0.390 175.559 176.300 -0.586 0.000 0.892 217 R CA 0.149 56.117 56.100 -0.219 0.000 1.048 217 R CB 0.418 30.644 30.300 -0.122 0.000 1.067 217 R HN 0.582 nan 8.270 nan 0.000 0.524 218 D N -1.004 119.006 120.400 -0.650 0.000 2.665 218 D HA 0.025 4.628 4.640 -0.062 0.000 0.287 218 D C -1.442 174.784 176.300 -0.122 0.000 1.266 218 D CA -0.779 52.966 54.000 -0.425 0.000 0.830 218 D CB 1.043 41.768 40.800 -0.124 0.000 1.356 218 D HN -0.014 nan 8.370 nan 0.000 0.437 219 H N -0.112 118.975 119.070 0.028 0.000 3.125 219 H HA 0.340 4.858 4.556 -0.063 0.000 0.310 219 H C -0.855 174.540 175.328 0.112 0.000 0.980 219 H CA 0.695 56.823 56.048 0.133 0.000 1.422 219 H CB 0.313 30.161 29.762 0.144 0.000 1.432 219 H HN -0.071 nan 8.280 nan 0.000 0.577 220 V N 6.197 125.934 119.914 -0.294 0.000 2.419 220 V HA 0.530 4.613 4.120 -0.062 0.000 0.287 220 V C 0.641 176.415 176.094 -0.533 0.000 1.017 220 V CA 0.209 62.445 62.300 -0.106 0.000 0.844 220 V CB 1.184 33.231 31.823 0.374 0.000 1.011 220 V HN 1.057 nan 8.190 nan 0.000 0.429 221 G N 2.218 110.685 108.800 -0.556 0.000 3.166 221 G HA2 0.516 4.439 3.960 -0.062 0.000 0.267 221 G HA3 0.516 4.439 3.960 -0.062 0.000 0.267 221 G C 0.772 175.334 174.900 -0.564 0.000 1.256 221 G CA 0.240 44.981 45.100 -0.598 0.000 0.859 221 G HN 0.807 nan 8.290 nan 0.000 0.590 222 V N -0.428 119.103 119.914 -0.638 0.000 3.141 222 V HA 0.002 4.085 4.120 -0.062 0.000 0.265 222 V C 2.290 177.835 176.094 -0.915 0.000 1.126 222 V CA 2.168 63.852 62.300 -1.027 0.000 1.141 222 V CB -0.508 30.463 31.823 -1.420 0.000 0.743 222 V HN 0.751 nan 8.190 nan 0.000 0.492 223 E N 3.075 122.895 120.200 -0.632 0.000 2.284 223 E HA -0.295 4.018 4.350 -0.062 0.000 0.200 223 E C 1.971 178.171 176.600 -0.667 0.000 1.008 223 E CA 2.453 58.450 56.400 -0.671 0.000 0.829 223 E CB -0.772 28.192 29.700 -1.227 0.000 0.744 223 E HN 0.892 nan 8.360 nan 0.000 0.491 224 I N -1.607 118.516 120.570 -0.745 0.000 3.059 224 I HA 0.134 4.267 4.170 -0.062 0.000 0.270 224 I C 0.967 176.605 176.117 -0.797 0.000 1.238 224 I CA -0.148 60.609 61.300 -0.905 0.000 1.478 224 I CB -0.078 37.270 38.000 -1.086 0.000 1.097 224 I HN -0.142 nan 8.210 nan 0.000 0.455 225 L N 1.813 122.618 121.223 -0.698 0.000 2.349 225 L HA 0.471 4.774 4.340 -0.062 0.000 0.275 225 L C 0.174 176.905 176.870 -0.231 0.000 1.115 225 L CA 0.195 54.643 54.840 -0.654 0.000 0.820 225 L CB 1.211 42.507 42.059 -1.273 0.000 1.135 225 L HN 0.242 nan 8.230 nan 0.000 0.445 226 T N 2.038 116.626 114.554 0.056 0.000 2.717 226 T HA 0.201 4.513 4.350 -0.062 0.000 0.315 226 T C -2.406 172.558 174.700 0.439 0.000 1.746 226 T CA -0.643 61.624 62.100 0.277 0.000 1.001 226 T CB 1.407 70.384 68.868 0.182 0.000 1.673 226 T HN 0.182 nan 8.240 nan 0.000 0.498 227 P HA 0.135 nan 4.420 nan 0.000 0.215 227 P C -0.310 177.128 177.300 0.229 0.000 1.153 227 P CA 0.689 63.948 63.100 0.266 0.000 0.853 227 P CB 0.192 31.999 31.700 0.178 0.000 0.788 228 L N -0.937 120.420 121.223 0.222 0.000 2.470 228 L HA 0.509 4.812 4.340 -0.062 0.000 0.268 228 L C -1.446 175.548 176.870 0.206 0.000 0.964 228 L CA -1.271 53.660 54.840 0.152 0.000 0.839 228 L CB 0.965 43.099 42.059 0.125 0.000 1.276 228 L HN -0.151 nan 8.230 nan 0.000 0.403 229 F N 2.300 122.302 119.950 0.086 0.000 2.588 229 F HA 1.008 5.496 4.527 -0.064 0.000 0.310 229 F C 0.023 175.822 175.800 -0.001 0.000 1.082 229 F CA -0.579 57.428 58.000 0.012 0.000 0.929 229 F CB 1.481 40.441 39.000 -0.067 0.000 1.254 229 F HN 0.622 nan 8.300 nan 0.000 0.455 230 G N 0.272 109.132 108.800 0.100 0.000 2.644 230 G HA2 0.636 4.559 3.960 -0.062 0.000 0.307 230 G HA3 0.636 4.559 3.960 -0.062 0.000 0.307 230 G C -1.666 173.368 174.900 0.224 0.000 1.250 230 G CA -1.109 44.020 45.100 0.049 0.000 0.996 230 G HN 0.760 nan 8.290 nan 0.000 0.489 231 T N 0.804 115.518 114.554 0.266 0.000 2.841 231 T HA 0.414 4.727 4.350 -0.062 0.000 0.283 231 T C 0.101 174.934 174.700 0.221 0.000 1.000 231 T CA -0.345 61.838 62.100 0.140 0.000 0.977 231 T CB 1.374 70.281 68.868 0.065 0.000 0.979 231 T HN 0.336 nan 8.240 nan 0.000 0.446 232 L N 3.267 124.541 121.223 0.086 0.000 2.477 232 L HA 0.172 4.475 4.340 -0.062 0.000 0.272 232 L C 0.942 177.948 176.870 0.227 0.000 1.157 232 L CA -0.401 54.495 54.840 0.093 0.000 0.889 232 L CB -0.136 41.924 42.059 0.001 0.000 1.158 232 L HN 0.728 nan 8.230 nan 0.000 0.473 233 H N 6.398 125.591 119.070 0.206 0.000 3.107 233 H HA -0.000 4.520 4.556 -0.060 0.000 0.301 233 H C -1.364 174.178 175.328 0.356 0.000 0.981 233 H CA -1.060 55.168 56.048 0.300 0.000 1.443 233 H CB 1.010 31.044 29.762 0.453 0.000 1.479 233 H HN 0.372 nan 8.280 nan 0.000 0.564 234 P HA -0.111 nan 4.420 nan 0.000 0.225 234 P C 0.787 178.350 177.300 0.439 0.000 1.148 234 P CA 0.902 64.250 63.100 0.413 0.000 0.779 234 P CB 0.441 32.120 31.700 -0.035 0.000 0.780 235 S N -1.726 114.216 115.700 0.404 0.000 2.528 235 S HA 0.158 4.591 4.470 -0.062 0.000 0.219 235 S C 0.842 175.129 174.600 -0.521 0.000 0.985 235 S CA 0.413 58.517 58.200 -0.161 0.000 0.914 235 S CB -0.449 62.476 63.200 -0.458 0.000 0.776 235 S HN 0.152 nan 8.310 nan 0.000 0.526 236 F N -0.685 119.359 119.950 0.157 0.000 2.798 236 F HA 0.243 4.732 4.527 -0.064 0.000 0.328 236 F C 1.302 177.225 175.800 0.205 0.000 1.098 236 F CA -1.060 56.989 58.000 0.082 0.000 1.172 236 F CB -0.263 38.714 39.000 -0.039 0.000 1.072 236 F HN 0.242 nan 8.300 nan 0.000 0.555 237 Y N -0.744 119.770 120.300 0.358 0.000 2.315 237 Y HA 0.051 4.625 4.550 0.040 0.000 0.288 237 Y C 1.938 178.042 175.900 0.339 0.000 1.154 237 Y CA 1.246 59.553 58.100 0.344 0.000 1.229 237 Y CB -1.161 37.488 38.460 0.316 0.000 0.980 237 Y HN -0.001 nan 8.280 nan 0.000 0.540 238 G N 0.009 108.609 108.800 -0.334 0.000 3.042 238 G HA2 0.143 4.066 3.960 -0.062 0.000 0.212 238 G HA3 0.143 4.066 3.960 -0.062 0.000 0.212 238 G C 0.037 174.931 174.900 -0.010 0.000 1.166 238 G CA 0.090 45.059 45.100 -0.218 0.000 0.767 238 G HN 0.331 nan 8.290 nan 0.000 0.546 239 S N -0.374 115.403 115.700 0.129 0.000 2.672 239 S HA 0.696 5.129 4.470 -0.062 0.000 0.276 239 S C 0.553 175.163 174.600 0.017 0.000 1.207 239 S CA -0.155 58.115 58.200 0.116 0.000 1.002 239 S CB 1.527 64.885 63.200 0.263 0.000 0.998 239 S HN 0.495 nan 8.310 nan 0.000 0.542 240 S N 0.399 116.001 115.700 -0.165 0.000 2.652 240 S HA 0.415 4.848 4.470 -0.062 0.000 0.270 240 S C 1.159 175.279 174.600 -0.801 0.000 1.243 240 S CA -0.767 57.231 58.200 -0.337 0.000 0.999 240 S CB 0.233 nan 63.200 nan 0.000 0.973 240 S HN 0.744 nan 8.310 nan 0.000 0.544 241 R N 0.067 120.042 120.500 -0.875 0.000 2.115 241 R HA -0.034 4.269 4.340 -0.062 0.000 0.226 241 R C 1.456 177.351 176.300 -0.676 0.000 1.100 241 R CA 1.354 56.680 56.100 -1.290 0.000 0.980 241 R CB -0.318 29.668 30.300 -0.522 0.000 0.875 241 R HN 0.708 nan 8.270 nan 0.000 0.445 242 E N 2.222 122.204 120.200 -0.363 0.000 2.204 242 E HA -0.161 4.152 4.350 -0.062 0.000 0.195 242 E C 1.677 178.164 176.600 -0.189 0.000 0.990 242 E CA 1.636 57.922 56.400 -0.191 0.000 0.821 242 E CB -0.231 29.402 29.700 -0.111 0.000 0.750 242 E HN 0.473 nan 8.360 nan 0.000 0.477 243 A N 0.934 123.604 122.820 -0.249 0.000 2.119 243 A HA 0.103 4.386 4.320 -0.062 0.000 0.216 243 A C 0.993 178.495 177.584 -0.136 0.000 1.152 243 A CA -0.302 51.658 52.037 -0.128 0.000 0.708 243 A CB -0.708 18.267 19.000 -0.041 0.000 0.805 243 A HN 0.239 nan 8.150 nan 0.000 0.460 244 F N 1.180 120.883 119.950 -0.412 0.000 2.578 244 F HA 0.060 4.541 4.527 -0.076 0.000 0.376 244 F C 1.588 176.880 175.800 -0.846 0.000 1.085 244 F CA 0.241 57.691 58.000 -0.916 0.000 1.260 244 F CB 0.679 38.982 39.000 -1.163 0.000 1.095 244 F HN 0.158 nan 8.300 nan 0.000 0.573 245 T N 1.187 115.142 114.554 -0.998 0.000 3.667 245 T HA 0.121 4.434 4.350 -0.062 0.000 0.240 245 T C 0.073 174.763 174.700 -0.018 0.000 0.919 245 T CA -0.322 61.504 62.100 -0.457 0.000 0.928 245 T CB -1.281 67.317 68.868 -0.448 0.000 1.151 245 T HN 0.365 nan 8.240 nan 0.000 0.644 246 Y N 0.933 121.296 120.300 0.105 0.000 2.546 246 Y HA 0.133 4.655 4.550 -0.047 0.000 0.351 246 Y C 1.206 177.197 175.900 0.151 0.000 1.266 246 Y CA -1.064 57.157 58.100 0.202 0.000 1.487 246 Y CB 0.403 38.944 38.460 0.136 0.000 1.365 246 Y HN 0.222 nan 8.280 nan 0.000 0.642 247 E N 1.486 121.861 120.200 0.292 0.000 2.351 247 E HA 0.014 4.326 4.350 -0.062 0.000 0.266 247 E C -0.011 176.727 176.600 0.229 0.000 1.031 247 E CA -0.017 56.491 56.400 0.179 0.000 0.911 247 E CB 0.510 30.253 29.700 0.071 0.000 0.986 247 E HN 0.378 nan 8.360 nan 0.000 0.446 248 R N 3.632 124.270 120.500 0.230 0.000 2.365 248 R HA 0.189 4.492 4.340 -0.062 0.000 0.223 248 R C 0.036 176.511 176.300 0.292 0.000 0.899 248 R CA -0.013 56.277 56.100 0.317 0.000 1.059 248 R CB 0.036 30.462 30.300 0.209 0.000 1.086 248 R HN 0.376 nan 8.270 nan 0.000 0.522 249 R N 1.719 122.300 120.500 0.134 0.000 2.347 249 R HA 0.118 4.421 4.340 -0.062 0.000 0.304 249 R C -1.695 174.468 176.300 -0.229 0.000 1.072 249 R CA -1.438 54.634 56.100 -0.046 0.000 0.980 249 R CB 0.618 30.900 30.300 -0.030 0.000 0.986 249 R HN -0.154 nan 8.270 nan 0.000 0.448 250 P HA -0.131 nan 4.420 nan 0.000 0.233 250 P C 0.512 177.622 177.300 -0.316 0.000 1.167 250 P CA 0.705 63.275 63.100 -0.882 0.000 0.770 250 P CB 0.341 31.502 31.700 -0.898 0.000 0.837 251 Q N -0.940 118.753 119.800 -0.179 0.000 2.378 251 Q HA 0.027 4.330 4.340 -0.062 0.000 0.205 251 Q C 0.860 176.845 176.000 -0.025 0.000 0.954 251 Q CA 0.682 56.436 55.803 -0.081 0.000 0.901 251 Q CB -0.939 27.764 28.738 -0.059 0.000 0.981 251 Q HN 0.119 nan 8.270 nan 0.000 0.483 252 S N 0.990 116.685 115.700 -0.007 0.000 2.523 252 S HA 0.067 4.499 4.470 -0.062 0.000 0.275 252 S C 1.093 175.736 174.600 0.071 0.000 1.281 252 S CA -0.449 57.774 58.200 0.038 0.000 1.050 252 S CB 0.909 64.126 63.200 0.027 0.000 0.937 252 S HN 0.133 nan 8.310 nan 0.000 0.492 253 Q N 3.248 123.103 119.800 0.092 0.000 2.268 253 Q HA -0.174 4.129 4.340 -0.062 0.000 0.210 253 Q C 1.924 177.960 176.000 0.060 0.000 0.988 253 Q CA 1.695 57.565 55.803 0.111 0.000 0.883 253 Q CB -0.532 28.311 28.738 0.173 0.000 0.911 253 Q HN 0.855 nan 8.270 nan 0.000 0.430 254 A N -0.210 122.561 122.820 -0.081 0.000 2.238 254 A HA -0.054 4.229 4.320 -0.062 0.000 0.208 254 A C 0.394 177.947 177.584 -0.053 0.000 1.177 254 A CA -0.424 51.493 52.037 -0.199 0.000 0.804 254 A CB -0.482 18.201 19.000 -0.528 0.000 0.823 254 A HN 0.302 nan 8.150 nan 0.000 0.482 255 Y N 0.971 121.219 120.300 -0.087 0.000 2.802 255 Y HA 0.239 4.753 4.550 -0.061 0.000 0.333 255 Y C -0.278 175.572 175.900 -0.083 0.000 1.244 255 Y CA -0.110 57.956 58.100 -0.058 0.000 1.558 255 Y CB -0.163 38.276 38.460 -0.035 0.000 1.233 255 Y HN 0.230 nan 8.280 nan 0.000 0.547 256 I N 9.686 129.845 120.570 -0.685 0.000 2.447 256 I HA 0.306 4.439 4.170 -0.062 0.000 0.287 256 I C -2.312 173.290 176.117 -0.858 0.000 1.023 256 I CA -2.311 58.527 61.300 -0.770 0.000 1.083 256 I CB 1.955 39.556 38.000 -0.666 0.000 1.245 256 I HN 0.506 nan 8.210 nan 0.000 0.434 257 P HA 0.095 nan 4.420 nan 0.000 0.269 257 P C 0.121 177.360 177.300 -0.102 0.000 1.217 257 P CA -0.220 62.665 63.100 -0.358 0.000 0.783 257 P CB 0.805 32.392 31.700 -0.188 0.000 0.898 258 K N 0.881 121.289 120.400 0.012 0.000 2.283 258 K HA -0.098 4.185 4.320 -0.062 0.000 0.202 258 K C 0.807 177.419 176.600 0.020 0.000 1.048 258 K CA 1.314 57.626 56.287 0.042 0.000 0.948 258 K CB -0.246 32.282 32.500 0.046 0.000 0.742 258 K HN 0.552 nan 8.250 nan 0.000 0.458 259 D N -0.439 119.963 120.400 0.004 0.000 2.463 259 D HA 0.048 4.651 4.640 -0.062 0.000 0.224 259 D C -0.400 175.896 176.300 -0.005 0.000 1.174 259 D CA -0.090 53.907 54.000 -0.004 0.000 0.829 259 D CB 0.020 40.816 40.800 -0.007 0.000 0.993 259 D HN 0.048 nan 8.370 nan 0.000 0.497 260 E N -0.295 119.904 120.200 -0.001 0.000 2.263 260 E HA 0.672 4.985 4.350 -0.062 0.000 0.264 260 E C -0.355 176.296 176.600 0.086 0.000 0.923 260 E CA -1.177 55.214 56.400 -0.015 0.000 0.802 260 E CB 2.119 31.755 29.700 -0.107 0.000 1.228 260 E HN 0.217 nan 8.360 nan 0.000 0.417 261 G N 1.690 110.536 108.800 0.076 0.000 2.801 261 G HA2 -0.083 3.840 3.960 -0.062 0.000 0.648 261 G HA3 -0.083 3.840 3.960 -0.062 0.000 0.648 261 G C -0.538 174.493 174.900 0.218 0.000 1.415 261 G CA -0.695 44.557 45.100 0.254 0.000 0.887 261 G HN 0.526 nan 8.290 nan 0.000 0.627 262 D N 0.172 120.666 120.400 0.157 0.000 2.414 262 D HA 0.249 4.852 4.640 -0.062 0.000 0.237 262 D C 0.635 176.717 176.300 -0.363 0.000 0.975 262 D CA 1.284 55.223 54.000 -0.102 0.000 0.917 262 D CB 0.428 41.254 40.800 0.044 0.000 1.061 262 D HN 0.338 nan 8.370 nan 0.000 0.480 263 F N -1.266 118.754 119.950 0.117 0.000 2.662 263 F HA 0.308 4.790 4.527 -0.076 0.000 0.312 263 F C -1.034 174.257 175.800 -0.848 0.000 1.113 263 F CA -1.379 56.428 58.000 -0.322 0.000 0.951 263 F CB 1.805 40.494 39.000 -0.517 0.000 1.344 263 F HN -0.298 nan 8.300 nan 0.000 0.462 264 Y N 1.942 121.584 120.300 -1.097 0.000 2.353 264 Y HA 0.488 5.003 4.550 -0.057 0.000 0.340 264 Y C -1.268 174.382 175.900 -0.418 0.000 0.972 264 Y CA -1.064 56.465 58.100 -0.951 0.000 1.157 264 Y CB 0.282 37.910 38.460 -1.387 0.000 1.157 264 Y HN 0.372 nan 8.280 nan 0.000 0.495 265 Y N 5.793 125.848 120.300 -0.407 0.000 2.320 265 Y HA 0.364 4.884 4.550 -0.050 0.000 0.324 265 Y C 0.320 176.095 175.900 -0.209 0.000 1.190 265 Y CA -0.836 57.167 58.100 -0.161 0.000 1.215 265 Y CB 1.162 39.585 38.460 -0.061 0.000 1.221 265 Y HN 0.543 nan 8.280 nan 0.000 0.486 266 M N 1.341 121.051 119.600 0.183 0.000 2.277 266 M HA 0.374 4.817 4.480 -0.062 0.000 0.350 266 M C 1.104 177.520 176.300 0.194 0.000 1.180 266 M CA -0.039 55.357 55.300 0.159 0.000 1.103 266 M CB 1.145 33.777 32.600 0.053 0.000 1.577 266 M HN 0.958 nan 8.290 nan 0.000 0.459 267 G N 1.839 110.744 108.800 0.174 0.000 2.848 267 G HA2 0.069 3.992 3.960 -0.062 0.000 0.208 267 G HA3 0.069 3.992 3.960 -0.062 0.000 0.208 267 G C 0.887 175.983 174.900 0.328 0.000 1.152 267 G CA 0.643 45.879 45.100 0.227 0.000 0.789 267 G HN 0.841 nan 8.290 nan 0.000 0.531 268 A N -0.416 122.563 122.820 0.264 0.000 2.208 268 A HA 0.546 4.829 4.320 -0.062 0.000 0.209 268 A C 0.252 178.046 177.584 0.349 0.000 1.161 268 A CA 0.013 52.191 52.037 0.235 0.000 0.782 268 A CB -0.107 18.978 19.000 0.141 0.000 0.816 268 A HN 0.411 nan 8.150 nan 0.000 0.477 269 F N 0.237 120.338 119.950 0.251 0.000 3.055 269 F HA 0.453 4.943 4.527 -0.062 0.000 0.358 269 F C -1.443 174.522 175.800 0.274 0.000 1.262 269 F CA -1.475 56.658 58.000 0.222 0.000 1.172 269 F CB 0.911 40.094 39.000 0.304 0.000 1.503 269 F HN 0.187 nan 8.300 nan 0.000 0.621 270 F N 3.263 123.457 119.950 0.406 0.000 2.685 270 F HA 1.027 5.515 4.527 -0.064 0.000 0.315 270 F C -0.445 175.070 175.800 -0.475 0.000 1.126 270 F CA -0.578 57.355 58.000 -0.111 0.000 0.950 270 F CB 1.581 40.495 39.000 -0.143 0.000 1.360 270 F HN 0.599 nan 8.300 nan 0.000 0.469 271 G N -0.754 107.358 108.800 -1.146 0.000 2.356 271 G HA2 0.683 4.605 3.960 -0.062 0.000 0.281 271 G HA3 0.683 4.605 3.960 -0.062 0.000 0.281 271 G C -0.796 173.732 174.900 -0.620 0.000 1.246 271 G CA 0.113 44.773 45.100 -0.735 0.000 0.889 271 G HN 2.210 nan 8.290 nan 0.000 0.486 272 G N -1.358 107.439 108.800 -0.005 0.000 2.351 272 G HA2 0.608 4.531 3.960 -0.062 0.000 0.279 272 G HA3 0.608 4.531 3.960 -0.062 0.000 0.279 272 G C 0.073 175.187 174.900 0.358 0.000 1.297 272 G CA 0.849 46.097 45.100 0.246 0.000 0.886 272 G HN 2.128 nan 8.290 nan 0.000 0.493 273 S N -0.820 115.018 115.700 0.230 0.000 2.608 273 S HA 0.419 4.852 4.470 -0.062 0.000 0.261 273 S C 1.578 176.160 174.600 -0.029 0.000 1.314 273 S CA 0.220 58.383 58.200 -0.061 0.000 0.992 273 S CB 1.435 64.552 63.200 -0.139 0.000 0.935 273 S HN 1.326 nan 8.310 nan 0.000 0.564 274 V N 1.452 121.310 119.914 -0.095 0.000 2.332 274 V HA -0.219 3.864 4.120 -0.062 0.000 0.248 274 V C 2.929 178.984 176.094 -0.066 0.000 1.055 274 V CA 2.377 64.635 62.300 -0.070 0.000 1.038 274 V CB -1.241 30.514 31.823 -0.113 0.000 0.651 274 V HN 1.005 nan 8.190 nan 0.000 0.450 275 Q N -0.362 119.396 119.800 -0.071 0.000 2.084 275 Q HA -0.231 4.072 4.340 -0.062 0.000 0.202 275 Q C 2.246 178.225 176.000 -0.034 0.000 0.978 275 Q CA 1.684 57.453 55.803 -0.056 0.000 0.844 275 Q CB -0.061 28.648 28.738 -0.049 0.000 0.898 275 Q HN 0.588 nan 8.270 nan 0.000 0.426 276 E N -0.162 120.033 120.200 -0.007 0.000 2.150 276 E HA -0.120 4.193 4.350 -0.062 0.000 0.193 276 E C 2.104 178.695 176.600 -0.016 0.000 0.985 276 E CA 0.964 57.371 56.400 0.012 0.000 0.814 276 E CB -0.031 29.703 29.700 0.057 0.000 0.752 276 E HN 0.270 nan 8.360 nan 0.000 0.466 277 V N 1.402 121.315 119.914 -0.001 0.000 2.453 277 V HA -0.234 3.849 4.120 -0.062 0.000 0.247 277 V C 2.376 178.450 176.094 -0.032 0.000 1.048 277 V CA 1.426 63.736 62.300 0.016 0.000 1.049 277 V CB -0.482 31.386 31.823 0.076 0.000 0.672 277 V HN 0.218 nan 8.190 nan 0.000 0.457 278 Q N -0.032 119.739 119.800 -0.049 0.000 2.045 278 Q HA -0.263 4.040 4.340 -0.062 0.000 0.206 278 Q C 2.506 178.447 176.000 -0.098 0.000 0.991 278 Q CA 2.094 57.855 55.803 -0.070 0.000 0.851 278 Q CB -0.280 28.411 28.738 -0.078 0.000 0.911 278 Q HN 0.558 nan 8.270 nan 0.000 0.418 279 R N 0.373 120.811 120.500 -0.103 0.000 2.083 279 R HA -0.146 4.157 4.340 -0.062 0.000 0.237 279 R C 2.423 178.531 176.300 -0.320 0.000 1.137 279 R CA 1.354 57.376 56.100 -0.130 0.000 0.951 279 R CB -0.505 29.761 30.300 -0.056 0.000 0.851 279 R HN 0.287 nan 8.270 nan 0.000 0.434 280 L N 0.773 121.705 121.223 -0.484 0.000 2.017 280 L HA -0.185 4.117 4.340 -0.062 0.000 0.208 280 L C 2.375 178.854 176.870 -0.652 0.000 1.073 280 L CA 2.145 56.356 54.840 -1.048 0.000 0.745 280 L CB -0.531 41.068 42.059 -0.767 0.000 0.894 280 L HN 0.363 nan 8.230 nan 0.000 0.432 281 T N -2.735 111.624 114.554 -0.325 0.000 2.857 281 T HA -0.226 4.087 4.350 -0.062 0.000 0.266 281 T C 1.973 176.595 174.700 -0.130 0.000 1.048 281 T CA 1.117 63.103 62.100 -0.190 0.000 1.139 281 T CB -0.455 68.384 68.868 -0.048 0.000 0.874 281 T HN 0.382 nan 8.240 nan 0.000 0.455 282 R N 1.674 122.107 120.500 -0.113 0.000 2.083 282 R HA -0.007 4.296 4.340 -0.062 0.000 0.237 282 R C 2.703 178.959 176.300 -0.073 0.000 1.137 282 R CA 1.591 57.662 56.100 -0.048 0.000 0.951 282 R CB -0.893 29.377 30.300 -0.050 0.000 0.851 282 R HN 0.453 nan 8.270 nan 0.000 0.434 283 A N 0.305 123.032 122.820 -0.154 0.000 1.908 283 A HA -0.187 4.096 4.320 -0.062 0.000 0.218 283 A C 2.494 180.026 177.584 -0.086 0.000 1.181 283 A CA 1.653 53.635 52.037 -0.093 0.000 0.627 283 A CB -0.943 18.065 19.000 0.012 0.000 0.818 283 A HN 0.627 nan 8.150 nan 0.000 0.445 284 C N -1.878 117.323 119.300 -0.165 0.000 2.446 284 C HA -0.035 4.388 4.460 -0.062 0.000 0.277 284 C C 2.650 177.545 174.990 -0.158 0.000 1.275 284 C CA 1.203 60.134 59.018 -0.145 0.000 1.727 284 C CB -1.407 26.223 27.740 -0.184 0.000 2.010 284 C HN 0.838 nan 8.230 nan 0.000 0.486 285 H N 1.082 120.035 119.070 -0.196 0.000 2.357 285 H HA -0.098 4.420 4.556 -0.063 0.000 0.301 285 H C 2.183 177.424 175.328 -0.145 0.000 1.082 285 H CA 1.885 57.831 56.048 -0.169 0.000 1.342 285 H CB -0.401 29.289 29.762 -0.119 0.000 1.389 285 H HN 0.519 nan 8.280 nan 0.000 0.511 286 Q N -0.272 119.374 119.800 -0.257 0.000 2.084 286 Q HA -0.080 4.222 4.340 -0.062 0.000 0.202 286 Q C 2.554 178.442 176.000 -0.187 0.000 0.978 286 Q CA 1.249 56.887 55.803 -0.274 0.000 0.844 286 Q CB -0.154 28.493 28.738 -0.151 0.000 0.898 286 Q HN 0.587 nan 8.270 nan 0.000 0.426 287 A N 0.945 123.689 122.820 -0.126 0.000 1.883 287 A HA -0.211 4.071 4.320 -0.062 0.000 0.217 287 A C 2.080 179.578 177.584 -0.143 0.000 1.186 287 A CA 1.593 53.598 52.037 -0.053 0.000 0.624 287 A CB -0.549 18.517 19.000 0.110 0.000 0.822 287 A HN 0.301 nan 8.150 nan 0.000 0.444 288 M N -1.298 118.060 119.600 -0.404 0.000 2.159 288 M HA -0.133 4.310 4.480 -0.062 0.000 0.263 288 M C 2.378 178.596 176.300 -0.138 0.000 1.063 288 M CA 1.558 56.644 55.300 -0.358 0.000 1.110 288 M CB -0.441 31.939 32.600 -0.366 0.000 1.374 288 M HN 0.416 nan 8.290 nan 0.000 0.411 289 M N -0.504 118.986 119.600 -0.184 0.000 2.117 289 M HA -0.186 4.256 4.480 -0.062 0.000 0.262 289 M C 2.137 178.388 176.300 -0.081 0.000 1.065 289 M CA 1.303 56.512 55.300 -0.151 0.000 1.114 289 M CB -0.413 32.030 32.600 -0.260 0.000 1.361 289 M HN 0.136 nan 8.290 nan 0.000 0.408 290 V N 0.160 120.033 119.914 -0.068 0.000 2.270 290 V HA -0.276 3.807 4.120 -0.062 0.000 0.245 290 V C 1.696 177.794 176.094 0.006 0.000 1.043 290 V CA 1.988 64.273 62.300 -0.024 0.000 1.014 290 V CB -0.776 31.041 31.823 -0.010 0.000 0.645 290 V HN 0.368 nan 8.190 nan 0.000 0.447 291 D N -0.352 120.072 120.400 0.039 0.000 2.172 291 D HA -0.249 4.354 4.640 -0.062 0.000 0.196 291 D C 2.226 178.548 176.300 0.037 0.000 0.999 291 D CA 1.864 55.903 54.000 0.066 0.000 0.856 291 D CB -0.199 40.689 40.800 0.146 0.000 0.934 291 D HN 0.659 nan 8.370 nan 0.000 0.453 292 Q N 0.116 119.927 119.800 0.018 0.000 2.049 292 Q HA -0.075 4.228 4.340 -0.062 0.000 0.198 292 Q C 1.996 177.998 176.000 0.004 0.000 0.971 292 Q CA 1.539 57.350 55.803 0.012 0.000 0.833 292 Q CB -0.178 28.561 28.738 0.002 0.000 0.896 292 Q HN 0.178 nan 8.270 nan 0.000 0.434 293 A N 0.928 123.745 122.820 -0.005 0.000 2.131 293 A HA -0.124 4.159 4.320 -0.062 0.000 0.220 293 A C 1.240 178.823 177.584 -0.003 0.000 1.158 293 A CA 1.324 53.357 52.037 -0.007 0.000 0.665 293 A CB -0.276 18.715 19.000 -0.015 0.000 0.795 293 A HN 0.484 nan 8.150 nan 0.000 0.460 294 N N -0.790 117.912 118.700 0.003 0.000 2.238 294 N HA 0.202 4.905 4.740 -0.062 0.000 0.222 294 N C 0.869 176.382 175.510 0.004 0.000 1.133 294 N CA 0.745 53.797 53.050 0.003 0.000 0.854 294 N CB 0.497 38.986 38.487 0.004 0.000 1.041 294 N HN 0.513 nan 8.380 nan 0.000 0.510 295 G N 1.419 110.223 108.800 0.007 0.000 2.273 295 G HA2 -0.269 3.654 3.960 -0.062 0.000 0.280 295 G HA3 -0.269 3.654 3.960 -0.062 0.000 0.280 295 G C -0.148 174.758 174.900 0.010 0.000 1.047 295 G CA 0.283 45.387 45.100 0.007 0.000 0.869 295 G HN 0.375 nan 8.290 nan 0.000 0.502 296 I N -1.077 119.505 120.570 0.020 0.000 2.582 296 I HA 0.617 4.750 4.170 -0.062 0.000 0.292 296 I C -0.364 175.780 176.117 0.046 0.000 1.066 296 I CA -1.179 60.135 61.300 0.024 0.000 1.053 296 I CB 2.277 40.290 38.000 0.022 0.000 1.241 296 I HN 0.083 nan 8.210 nan 0.000 0.421 297 E N 4.426 124.651 120.200 0.041 0.000 2.191 297 E HA 0.666 4.979 4.350 -0.062 0.000 0.263 297 E C -0.702 175.910 176.600 0.019 0.000 0.881 297 E CA -0.552 55.892 56.400 0.072 0.000 0.757 297 E CB 1.754 31.509 29.700 0.092 0.000 1.147 297 E HN 0.705 nan 8.360 nan 0.000 0.414 298 A N 3.764 126.612 122.820 0.047 0.000 2.520 298 A HA 0.068 4.351 4.320 -0.062 0.000 0.235 298 A C 1.414 178.872 177.584 -0.210 0.000 1.065 298 A CA 0.326 52.332 52.037 -0.052 0.000 0.764 298 A CB 0.543 19.488 19.000 -0.092 0.000 1.002 298 A HN 0.896 nan 8.150 nan 0.000 0.502 299 V N 1.529 121.325 119.914 -0.196 0.000 2.324 299 V HA -0.207 3.876 4.120 -0.062 0.000 0.250 299 V C 1.135 176.773 176.094 -0.759 0.000 1.060 299 V CA 2.199 64.269 62.300 -0.382 0.000 1.042 299 V CB -0.410 31.306 31.823 -0.178 0.000 0.650 299 V HN 0.866 nan 8.190 nan 0.000 0.450 300 W N -0.708 120.439 121.300 -0.255 0.000 2.693 300 W HA 0.445 5.073 4.660 -0.054 0.000 0.415 300 W C 1.051 177.524 176.519 -0.077 0.000 0.932 300 W CA 0.171 57.422 57.345 -0.156 0.000 2.200 300 W CB -0.095 29.430 29.460 0.108 0.000 1.188 300 W HN 0.575 nan 8.180 nan 0.000 0.665 301 H N -0.897 118.297 119.070 0.206 0.000 1.452 301 H HA -0.362 4.157 4.556 -0.062 0.000 0.090 301 H C 1.573 177.064 175.328 0.272 0.000 0.789 301 H CA 1.693 57.855 56.048 0.191 0.000 1.901 301 H CB -1.179 28.655 29.762 0.121 0.000 2.257 301 H HN 0.150 nan 8.280 nan 0.000 0.961 302 D N 0.652 121.248 120.400 0.326 0.000 2.218 302 D HA -0.135 4.468 4.640 -0.062 0.000 0.204 302 D C 1.683 178.093 176.300 0.182 0.000 0.976 302 D CA 1.774 55.903 54.000 0.214 0.000 0.853 302 D CB -0.561 40.266 40.800 0.045 0.000 0.939 302 D HN 0.695 nan 8.370 nan 0.000 0.481 303 E N 0.390 120.717 120.200 0.212 0.000 2.110 303 E HA -0.179 4.134 4.350 -0.062 0.000 0.193 303 E C 1.600 178.281 176.600 0.135 0.000 0.988 303 E CA 1.231 57.724 56.400 0.156 0.000 0.804 303 E CB 0.016 29.855 29.700 0.231 0.000 0.745 303 E HN 0.205 nan 8.360 nan 0.000 0.458 304 S N -0.306 115.516 115.700 0.204 0.000 2.368 304 S HA -0.162 4.271 4.470 -0.062 0.000 0.225 304 S C 1.584 176.165 174.600 -0.032 0.000 1.030 304 S CA 1.449 59.712 58.200 0.105 0.000 0.999 304 S CB -0.368 62.856 63.200 0.039 0.000 0.844 304 S HN 0.474 nan 8.310 nan 0.000 0.459 305 H N 0.504 119.607 119.070 0.054 0.000 2.428 305 H HA 0.107 4.626 4.556 -0.061 0.000 0.296 305 H C 2.023 177.346 175.328 -0.007 0.000 1.062 305 H CA 1.027 57.087 56.048 0.021 0.000 1.350 305 H CB -0.233 29.532 29.762 0.005 0.000 1.403 305 H HN 0.185 nan 8.280 nan 0.000 0.533 306 L N 0.595 121.847 121.223 0.049 0.000 2.046 306 L HA -0.172 4.131 4.340 -0.062 0.000 0.208 306 L C 1.746 178.616 176.870 -0.000 0.000 1.077 306 L CA 1.669 56.462 54.840 -0.079 0.000 0.747 306 L CB -0.458 41.474 42.059 -0.212 0.000 0.896 306 L HN 0.250 nan 8.230 nan 0.000 0.432 307 N N -0.131 118.577 118.700 0.012 0.000 2.188 307 N HA -0.213 4.490 4.740 -0.062 0.000 0.184 307 N C 1.846 177.344 175.510 -0.020 0.000 1.018 307 N CA 1.301 54.384 53.050 0.054 0.000 0.858 307 N CB -0.090 38.426 38.487 0.048 0.000 0.989 307 N HN 0.277 nan 8.380 nan 0.000 0.426 308 K N 0.832 121.201 120.400 -0.051 0.000 2.057 308 K HA -0.144 4.139 4.320 -0.062 0.000 0.207 308 K C 1.976 178.575 176.600 -0.001 0.000 1.049 308 K CA 1.050 57.288 56.287 -0.081 0.000 0.931 308 K CB -0.760 31.706 32.500 -0.058 0.000 0.714 308 K HN 0.193 nan 8.250 nan 0.000 0.440 309 Y N 0.458 120.738 120.300 -0.034 0.000 2.200 309 Y HA -0.054 4.458 4.550 -0.063 0.000 0.290 309 Y C 1.543 177.457 175.900 0.025 0.000 1.137 309 Y CA 1.745 59.858 58.100 0.021 0.000 1.163 309 Y CB 0.030 38.456 38.460 -0.057 0.000 0.988 309 Y HN 0.015 nan 8.280 nan 0.000 0.518 310 L N -0.526 120.714 121.223 0.028 0.000 2.395 310 L HA -0.090 4.212 4.340 -0.062 0.000 0.218 310 L C 2.081 178.903 176.870 -0.080 0.000 1.130 310 L CA 0.207 54.995 54.840 -0.086 0.000 0.826 310 L CB -0.323 41.566 42.059 -0.283 0.000 0.941 310 L HN 0.315 nan 8.230 nan 0.000 0.451 311 L N -0.164 121.014 121.223 -0.076 0.000 2.027 311 L HA -0.109 4.194 4.340 -0.062 0.000 0.206 311 L C 2.652 179.353 176.870 -0.281 0.000 1.074 311 L CA 1.718 56.467 54.840 -0.151 0.000 0.745 311 L CB -0.413 41.527 42.059 -0.197 0.000 0.898 311 L HN 0.091 nan 8.230 nan 0.000 0.433 312 R N -0.985 119.316 120.500 -0.331 0.000 2.161 312 R HA 0.086 4.389 4.340 -0.062 0.000 0.213 312 R C -0.006 175.845 176.300 -0.748 0.000 1.055 312 R CA 0.455 56.253 56.100 -0.504 0.000 0.996 312 R CB -0.563 29.424 30.300 -0.522 0.000 0.901 312 R HN 0.504 nan 8.270 nan 0.000 0.456 313 H N 0.413 119.181 119.070 -0.505 0.000 2.791 313 H HA 0.306 4.825 4.556 -0.063 0.000 0.272 313 H C -0.638 174.469 175.328 -0.368 0.000 1.188 313 H CA -0.462 55.300 56.048 -0.476 0.000 1.436 313 H CB 0.871 30.215 29.762 -0.695 0.000 1.467 313 H HN -0.240 nan 8.280 nan 0.000 0.500 314 K N 4.162 124.367 120.400 -0.324 0.000 2.350 314 K HA 0.135 4.418 4.320 -0.062 0.000 0.279 314 K C -2.254 174.308 176.600 -0.065 0.000 1.027 314 K CA -1.688 54.343 56.287 -0.426 0.000 0.969 314 K CB 0.478 32.250 32.500 -1.213 0.000 0.954 314 K HN 0.385 nan 8.250 nan 0.000 0.474 315 P HA -0.044 nan 4.420 nan 0.000 0.269 315 P C 0.386 177.941 177.300 0.425 0.000 1.209 315 P CA -0.016 63.228 63.100 0.240 0.000 0.776 315 P CB 0.730 32.538 31.700 0.181 0.000 0.876 316 T N -0.844 113.890 114.554 0.300 0.000 3.088 316 T HA 0.112 4.425 4.350 -0.062 0.000 0.259 316 T C 0.574 175.401 174.700 0.213 0.000 1.122 316 T CA 0.628 62.898 62.100 0.284 0.000 1.095 316 T CB 0.011 69.008 68.868 0.216 0.000 0.930 316 T HN 0.357 nan 8.240 nan 0.000 0.508 317 K N 0.258 120.778 120.400 0.199 0.000 2.508 317 K HA 0.686 4.969 4.320 -0.062 0.000 0.260 317 K C -1.837 174.821 176.600 0.097 0.000 0.949 317 K CA -0.910 55.426 56.287 0.083 0.000 0.834 317 K CB 3.207 35.679 32.500 -0.047 0.000 1.365 317 K HN -0.119 nan 8.250 nan 0.000 0.437 318 V N 3.029 122.933 119.914 -0.017 0.000 2.540 318 V HA 0.375 4.458 4.120 -0.062 0.000 0.302 318 V C -0.448 175.487 176.094 -0.265 0.000 1.035 318 V CA -0.954 61.320 62.300 -0.043 0.000 0.873 318 V CB 1.562 33.346 31.823 -0.066 0.000 0.992 318 V HN 0.560 nan 8.190 nan 0.000 0.428 319 L N 4.131 125.151 121.223 -0.338 0.000 2.305 319 L HA 0.432 4.735 4.340 -0.062 0.000 0.281 319 L C 0.980 177.568 176.870 -0.471 0.000 1.085 319 L CA -0.026 54.468 54.840 -0.577 0.000 0.813 319 L CB 1.560 43.132 42.059 -0.811 0.000 1.157 319 L HN 0.859 nan 8.230 nan 0.000 0.436 320 S N 2.868 118.192 115.700 -0.627 0.000 2.608 320 S HA 0.235 4.668 4.470 -0.062 0.000 0.261 320 S C -1.918 172.404 174.600 -0.465 0.000 1.314 320 S CA -1.058 56.589 58.200 -0.922 0.000 0.992 320 S CB 0.742 62.673 63.200 -2.116 0.000 0.935 320 S HN 0.446 nan 8.310 nan 0.000 0.564 321 P HA 0.029 nan 4.420 nan 0.000 0.234 321 P C 0.706 177.889 177.300 -0.195 0.000 1.167 321 P CA 0.693 63.694 63.100 -0.165 0.000 0.763 321 P CB -0.160 31.428 31.700 -0.186 0.000 0.835 322 E N -1.271 118.723 120.200 -0.344 0.000 2.171 322 E HA -0.221 4.092 4.350 -0.062 0.000 0.197 322 E C 0.972 177.395 176.600 -0.296 0.000 0.997 322 E CA 1.226 57.411 56.400 -0.359 0.000 0.810 322 E CB -0.611 28.876 29.700 -0.354 0.000 0.738 322 E HN 0.453 nan 8.360 nan 0.000 0.467 323 Y N -0.655 119.592 120.300 -0.087 0.000 2.523 323 Y HA 0.198 4.709 4.550 -0.065 0.000 0.279 323 Y C 0.362 176.467 175.900 0.341 0.000 1.139 323 Y CA 0.076 58.216 58.100 0.068 0.000 1.296 323 Y CB 0.696 39.008 38.460 -0.246 0.000 1.045 323 Y HN -0.043 nan 8.280 nan 0.000 0.538 324 L N 0.054 121.477 121.223 0.334 0.000 2.666 324 L HA 0.278 4.581 4.340 -0.062 0.000 0.258 324 L C -1.599 175.443 176.870 0.287 0.000 0.991 324 L CA -0.690 54.345 54.840 0.325 0.000 0.916 324 L CB 0.812 43.067 42.059 0.327 0.000 1.199 324 L HN 0.130 nan 8.230 nan 0.000 0.439 325 W N 3.721 124.953 121.300 -0.112 0.000 3.031 325 W HA 0.475 5.086 4.660 -0.082 0.000 0.337 325 W C -1.392 175.032 176.519 -0.157 0.000 1.187 325 W CA -0.599 56.663 57.345 -0.138 0.000 1.166 325 W CB 2.382 31.729 29.460 -0.189 0.000 1.437 325 W HN 0.425 nan 8.180 nan 0.000 0.551 326 D N 2.862 122.798 120.400 -0.774 0.000 2.389 326 D HA 0.084 4.686 4.640 -0.062 0.000 0.256 326 D C 0.541 176.558 176.300 -0.471 0.000 1.239 326 D CA -0.093 53.617 54.000 -0.484 0.000 0.925 326 D CB 1.700 42.252 40.800 -0.413 0.000 1.145 326 D HN 0.504 nan 8.370 nan 0.000 0.542 327 Q N 2.427 122.160 119.800 -0.112 0.000 2.167 327 Q HA -0.172 4.131 4.340 -0.062 0.000 0.202 327 Q C 1.632 177.650 176.000 0.030 0.000 0.970 327 Q CA 1.134 56.983 55.803 0.077 0.000 0.855 327 Q CB 0.329 29.150 28.738 0.138 0.000 0.911 327 Q HN 0.622 nan 8.270 nan 0.000 0.438 328 Q N 0.113 119.898 119.800 -0.025 0.000 2.084 328 Q HA -0.181 4.122 4.340 -0.062 0.000 0.202 328 Q C 1.804 177.782 176.000 -0.037 0.000 0.978 328 Q CA 1.326 57.120 55.803 -0.015 0.000 0.844 328 Q CB -0.012 28.713 28.738 -0.022 0.000 0.898 328 Q HN 0.468 nan 8.270 nan 0.000 0.426 329 L N -0.340 120.820 121.223 -0.105 0.000 2.375 329 L HA 0.043 4.346 4.340 -0.062 0.000 0.215 329 L C 1.590 178.389 176.870 -0.118 0.000 1.108 329 L CA 0.284 55.055 54.840 -0.115 0.000 0.830 329 L CB 0.302 42.270 42.059 -0.152 0.000 0.959 329 L HN 0.239 nan 8.230 nan 0.000 0.457 330 L N -1.723 119.412 121.223 -0.148 0.000 3.086 330 L HA 0.391 4.694 4.340 -0.062 0.000 0.274 330 L C 1.097 178.122 176.870 0.258 0.000 1.184 330 L CA 0.140 54.945 54.840 -0.058 0.000 1.002 330 L CB 0.683 42.435 42.059 -0.512 0.000 1.383 330 L HN 0.265 nan 8.230 nan 0.000 0.582 331 G N 0.701 109.654 108.800 0.254 0.000 2.539 331 G HA2 -0.329 3.594 3.960 -0.062 0.000 0.256 331 G HA3 -0.329 3.594 3.960 -0.062 0.000 0.256 331 G C -1.142 174.102 174.900 0.572 0.000 1.233 331 G CA 0.122 45.436 45.100 0.356 0.000 0.936 331 G HN 0.170 nan 8.290 nan 0.000 0.571 332 W N 2.743 124.193 121.300 0.251 0.000 2.330 332 W HA 0.568 5.188 4.660 -0.067 0.000 0.286 332 W C -2.239 174.322 176.519 0.069 0.000 1.019 332 W CA -2.164 55.262 57.345 0.134 0.000 1.485 332 W CB -0.140 29.359 29.460 0.066 0.000 1.457 332 W HN 0.590 nan 8.180 nan 0.000 0.359 333 P HA 0.247 nan 4.420 nan 0.000 0.272 333 P C 0.820 178.253 177.300 0.222 0.000 1.230 333 P CA 0.224 63.486 63.100 0.270 0.000 0.788 333 P CB 0.883 32.738 31.700 0.259 0.000 0.949 334 A N 1.563 124.455 122.820 0.120 0.000 1.972 334 A HA -0.150 4.132 4.320 -0.062 0.000 0.219 334 A C 1.867 179.484 177.584 0.055 0.000 1.169 334 A CA 2.000 54.070 52.037 0.055 0.000 0.635 334 A CB -1.653 17.353 19.000 0.010 0.000 0.810 334 A HN 0.514 nan 8.150 nan 0.000 0.446 335 V N -2.128 117.818 119.914 0.053 0.000 2.867 335 V HA 0.040 4.123 4.120 -0.062 0.000 0.260 335 V C 0.861 176.980 176.094 0.043 0.000 1.099 335 V CA 0.830 63.129 62.300 -0.002 0.000 1.122 335 V CB -1.098 30.717 31.823 -0.013 0.000 0.708 335 V HN 0.367 nan 8.190 nan 0.000 0.490 336 L N 1.270 122.524 121.223 0.052 0.000 2.270 336 L HA 0.450 4.753 4.340 -0.062 0.000 0.286 336 L C 1.457 178.444 176.870 0.196 0.000 1.059 336 L CA -0.217 54.626 54.840 0.006 0.000 0.839 336 L CB 0.956 42.778 42.059 -0.395 0.000 1.221 336 L HN 0.178 nan 8.230 nan 0.000 0.431 337 R N 1.507 122.106 120.500 0.165 0.000 2.193 337 R HA 0.097 4.399 4.340 -0.062 0.000 0.213 337 R C 0.006 176.459 176.300 0.256 0.000 1.055 337 R CA 0.705 56.919 56.100 0.191 0.000 0.995 337 R CB 0.294 30.649 30.300 0.091 0.000 0.893 337 R HN 0.506 nan 8.270 nan 0.000 0.459 338 K N 0.757 121.234 120.400 0.128 0.000 2.464 338 K HA 0.382 4.665 4.320 -0.062 0.000 0.253 338 K C -1.171 175.263 176.600 -0.277 0.000 0.933 338 K CA -0.567 55.741 56.287 0.035 0.000 0.801 338 K CB 2.548 35.044 32.500 -0.006 0.000 1.271 338 K HN -0.110 nan 8.250 nan 0.000 0.430 339 L N 4.054 124.973 121.223 -0.505 0.000 2.277 339 L HA 0.417 4.720 4.340 -0.062 0.000 0.284 339 L C 1.023 177.697 176.870 -0.326 0.000 1.028 339 L CA -0.414 54.073 54.840 -0.590 0.000 0.835 339 L CB 0.899 42.443 42.059 -0.858 0.000 1.215 339 L HN 0.534 nan 8.230 nan 0.000 0.425 340 R N 2.346 122.694 120.500 -0.252 0.000 2.128 340 R HA 0.156 4.459 4.340 -0.062 0.000 0.211 340 R C -0.337 175.985 176.300 0.037 0.000 1.067 340 R CA 0.736 56.748 56.100 -0.146 0.000 1.010 340 R CB 0.415 30.547 30.300 -0.280 0.000 0.922 340 R HN 0.326 nan 8.270 nan 0.000 0.457 341 F N 1.680 121.526 119.950 -0.174 0.000 2.915 341 F HA 0.270 4.759 4.527 -0.063 0.000 0.350 341 F C -1.152 174.563 175.800 -0.141 0.000 1.248 341 F CA -0.954 56.897 58.000 -0.248 0.000 1.084 341 F CB 1.472 40.358 39.000 -0.188 0.000 1.391 341 F HN -0.105 nan 8.300 nan 0.000 0.548 342 T N 2.308 116.612 114.554 -0.416 0.000 2.906 342 T HA 0.873 5.186 4.350 -0.062 0.000 0.295 342 T C -0.191 174.268 174.700 -0.403 0.000 1.061 342 T CA -0.748 61.172 62.100 -0.301 0.000 1.000 342 T CB 1.675 70.460 68.868 -0.139 0.000 1.103 342 T HN 0.900 nan 8.240 nan 0.000 0.486 343 A N 1.733 124.365 122.820 -0.313 0.000 2.498 343 A HA 0.533 4.816 4.320 -0.062 0.000 0.239 343 A C 0.343 177.808 177.584 -0.198 0.000 1.068 343 A CA -0.483 51.384 52.037 -0.283 0.000 0.766 343 A CB -0.178 18.686 19.000 -0.225 0.000 1.003 343 A HN 0.887 nan 8.150 nan 0.000 0.497 344 V N 5.262 125.063 119.914 -0.189 0.000 2.432 344 V HA 0.245 4.328 4.120 -0.062 0.000 0.275 344 V C -1.493 174.587 176.094 -0.024 0.000 1.043 344 V CA -0.870 61.390 62.300 -0.067 0.000 0.925 344 V CB 0.636 32.468 31.823 0.015 0.000 0.985 344 V HN 0.925 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.107 63.100 0.011 0.000 0.800 345 P CB 0.000 31.708 31.700 0.014 0.000 0.726