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 1z40_1_A DATA FIRST_RESID 108 DATA SEQUENCE NPWTEYMAKY DIEEVHGSGI RVDLGEDAEV AGTQYRLPSG KcPVFGKGII DATA SEQUENCE IENSNTTFLT PVATXXXXXK DGGFAFPPTE PLMSPMTLDE MRHFYKDNKY DATA SEQUENCE VKNLDELTLc SRHAGNMIPD NDKNSNYKYP AVYDDKDKKc HILYIAAQEN DATA SEQUENCE NGPRYcXXXX XXXXXXFcFR PAKDISFQNY TYLSKNVVDN WEKVcPRKNL DATA SEQUENCE QNAKFGLWVD GNcEDIPHVN EFPAIDLFEc NKLVFELSAS DQPKQYEQHL DATA SEQUENCE TDYEKIKEGF KNKNASMIKS AFLPTXXXXX DRYKSHGKGY NWGNYNTETQ DATA SEQUENCE KcEIFNVKPT cLINNSSYIA TTALSHPIEV E 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 108 N HA 0.000 nan 4.740 nan 0.000 0.220 108 N C 0.000 175.208 175.510 -0.503 0.000 1.280 108 N CA 0.000 52.650 53.050 -0.667 0.000 0.885 108 N CB 0.000 38.200 38.487 -0.478 0.000 1.341 109 P HA 0.145 nan 4.420 nan 0.000 0.241 109 P C 0.670 177.683 177.300 -0.478 0.000 1.191 109 P CA 0.514 63.325 63.100 -0.482 0.000 0.771 109 P CB 0.065 31.455 31.700 -0.516 0.000 0.929 110 W N 0.277 121.339 121.300 -0.398 0.000 3.003 110 W HA 0.060 4.721 4.660 0.001 0.000 0.257 110 W C 2.139 178.643 176.519 -0.025 0.000 1.308 110 W CA 0.551 57.791 57.345 -0.176 0.000 1.529 110 W CB -0.863 28.491 29.460 -0.177 0.000 1.115 110 W HN -0.147 nan 8.180 nan 0.000 0.659 111 T N 0.888 115.493 114.554 0.085 0.000 2.592 111 T HA -0.307 4.043 4.350 0.001 0.000 0.267 111 T C 1.384 176.160 174.700 0.127 0.000 1.060 111 T CA 2.199 64.353 62.100 0.090 0.000 1.167 111 T CB -0.326 68.552 68.868 0.017 0.000 0.863 111 T HN 0.288 nan 8.240 nan 0.000 0.431 112 E N -0.390 119.866 120.200 0.093 0.000 2.077 112 E HA -0.142 4.208 4.350 0.001 0.000 0.193 112 E C 2.014 178.701 176.600 0.145 0.000 0.989 112 E CA 1.127 57.578 56.400 0.086 0.000 0.800 112 E CB -0.305 29.422 29.700 0.045 0.000 0.746 112 E HN 0.612 nan 8.360 nan 0.000 0.452 113 Y N 0.754 121.119 120.300 0.109 0.000 2.165 113 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 113 Y C 2.026 178.099 175.900 0.288 0.000 1.155 113 Y CA 1.319 59.541 58.100 0.203 0.000 1.164 113 Y CB 0.161 38.797 38.460 0.294 0.000 0.978 113 Y HN -0.018 nan 8.280 nan 0.000 0.513 114 M N -0.397 119.500 119.600 0.496 0.000 2.595 114 M HA 0.102 4.583 4.480 0.001 0.000 0.248 114 M C 2.239 178.686 176.300 0.246 0.000 1.119 114 M CA 0.818 56.411 55.300 0.489 0.000 1.079 114 M CB -1.364 31.503 32.600 0.445 0.000 1.472 114 M HN 0.446 nan 8.290 nan 0.000 0.501 115 A N 1.968 124.857 122.820 0.114 0.000 1.917 115 A HA -0.223 4.098 4.320 0.001 0.000 0.219 115 A C 2.170 179.747 177.584 -0.012 0.000 1.182 115 A CA 2.160 54.228 52.037 0.052 0.000 0.633 115 A CB -0.653 18.363 19.000 0.027 0.000 0.819 115 A HN 0.657 nan 8.150 nan 0.000 0.448 116 K N -1.597 118.701 120.400 -0.170 0.000 2.442 116 K HA -0.078 4.243 4.320 0.001 0.000 0.198 116 K C 0.913 177.307 176.600 -0.344 0.000 1.042 116 K CA 1.337 57.453 56.287 -0.286 0.000 0.958 116 K CB -0.422 31.826 32.500 -0.419 0.000 0.766 116 K HN 0.586 nan 8.250 nan 0.000 0.474 117 Y N 0.878 121.292 120.300 0.190 0.000 2.466 117 Y HA 0.100 4.650 4.550 0.001 0.000 0.272 117 Y C 0.362 176.464 175.900 0.336 0.000 1.169 117 Y CA -0.650 57.616 58.100 0.277 0.000 1.285 117 Y CB 0.312 38.891 38.460 0.199 0.000 1.078 117 Y HN 0.083 nan 8.280 nan 0.000 0.523 118 D N 1.246 121.816 120.400 0.285 0.000 2.517 118 D HA 0.102 4.743 4.640 0.001 0.000 0.220 118 D C 1.010 177.470 176.300 0.266 0.000 1.158 118 D CA 0.233 54.395 54.000 0.269 0.000 0.992 118 D CB -0.185 40.709 40.800 0.156 0.000 1.058 118 D HN 0.330 nan 8.370 nan 0.000 0.516 119 I N 1.358 122.145 120.570 0.360 0.000 2.286 119 I HA -0.203 3.968 4.170 0.001 0.000 0.248 119 I C 2.222 178.448 176.117 0.182 0.000 1.115 119 I CA 0.700 62.114 61.300 0.189 0.000 1.392 119 I CB 0.089 38.056 38.000 -0.055 0.000 1.065 119 I HN 0.369 nan 8.210 nan 0.000 0.418 120 E N 0.415 120.736 120.200 0.202 0.000 2.085 120 E HA -0.308 4.043 4.350 0.001 0.000 0.194 120 E C 2.000 178.675 176.600 0.125 0.000 0.994 120 E CA 1.677 58.171 56.400 0.157 0.000 0.801 120 E CB 0.065 29.860 29.700 0.158 0.000 0.743 120 E HN 0.358 nan 8.360 nan 0.000 0.453 121 E N -0.128 120.147 120.200 0.124 0.000 2.051 121 E HA -0.124 4.226 4.350 0.001 0.000 0.189 121 E C 2.066 178.721 176.600 0.091 0.000 0.979 121 E CA 1.359 57.813 56.400 0.091 0.000 0.803 121 E CB 0.109 29.858 29.700 0.082 0.000 0.761 121 E HN 0.197 nan 8.360 nan 0.000 0.451 122 V N -1.381 118.602 119.914 0.115 0.000 2.649 122 V HA 0.018 4.139 4.120 0.001 0.000 0.248 122 V C 2.153 178.340 176.094 0.156 0.000 1.054 122 V CA 2.001 64.369 62.300 0.114 0.000 1.073 122 V CB -0.370 31.513 31.823 0.100 0.000 0.699 122 V HN 0.316 nan 8.190 nan 0.000 0.463 123 H N 0.942 120.042 119.070 0.051 0.000 2.393 123 H HA 0.429 4.986 4.556 0.001 0.000 0.301 123 H C 1.775 177.126 175.328 0.038 0.000 1.019 123 H CA 1.168 57.238 56.048 0.038 0.000 1.311 123 H CB 0.411 30.185 29.762 0.020 0.000 1.475 123 H HN 0.537 nan 8.280 nan 0.000 0.572 124 G N 0.091 108.922 108.800 0.052 0.000 2.153 124 G HA2 -0.250 3.711 3.960 0.001 0.000 0.252 124 G HA3 -0.250 3.711 3.960 0.001 0.000 0.252 124 G C 0.309 175.184 174.900 -0.041 0.000 0.994 124 G CA 0.948 46.056 45.100 0.014 0.000 0.698 124 G HN 0.747 nan 8.290 nan 0.000 0.521 125 S N -2.076 113.536 115.700 -0.147 0.000 2.752 125 S HA 0.777 5.248 4.470 0.001 0.000 0.284 125 S C 0.682 175.282 174.600 -0.001 0.000 1.189 125 S CA 0.617 58.738 58.200 -0.132 0.000 0.835 125 S CB 0.836 63.892 63.200 -0.241 0.000 1.192 125 S HN 1.653 nan 8.310 nan 0.000 0.506 126 G N 0.552 109.339 108.800 -0.022 0.000 2.614 126 G HA2 0.424 4.385 3.960 0.001 0.000 0.239 126 G HA3 0.424 4.385 3.960 0.001 0.000 0.239 126 G C 0.450 175.413 174.900 0.105 0.000 1.240 126 G CA -0.146 44.954 45.100 0.001 0.000 0.842 126 G HN 0.625 nan 8.290 nan 0.000 0.584 127 I N 0.037 120.595 120.570 -0.019 0.000 3.132 127 I HA 0.118 4.289 4.170 0.001 0.000 0.255 127 I C 2.705 178.702 176.117 -0.200 0.000 1.118 127 I CA -0.189 61.072 61.300 -0.064 0.000 1.463 127 I CB -0.199 37.701 38.000 -0.167 0.000 1.356 127 I HN 0.553 nan 8.210 nan 0.000 0.463 128 R N 1.102 121.300 120.500 -0.503 0.000 2.080 128 R HA -0.055 4.286 4.340 0.001 0.000 0.236 128 R C 0.091 176.165 176.300 -0.376 0.000 1.137 128 R CA 1.226 56.815 56.100 -0.851 0.000 0.943 128 R CB 0.189 29.986 30.300 -0.837 0.000 0.846 128 R HN 0.129 nan 8.270 nan 0.000 0.431 129 V N 1.644 121.403 119.914 -0.257 0.000 2.483 129 V HA 0.148 4.269 4.120 0.001 0.000 0.297 129 V C -1.255 174.777 176.094 -0.104 0.000 1.027 129 V CA -0.916 61.285 62.300 -0.165 0.000 0.855 129 V CB 1.529 33.271 31.823 -0.136 0.000 0.995 129 V HN 0.170 nan 8.190 nan 0.000 0.424 130 D N 5.438 125.800 120.400 -0.063 0.000 2.427 130 D HA 0.480 5.121 4.640 0.001 0.000 0.226 130 D C -0.392 175.910 176.300 0.005 0.000 1.076 130 D CA -0.136 53.861 54.000 -0.004 0.000 0.849 130 D CB 1.169 42.014 40.800 0.076 0.000 1.052 130 D HN 0.461 nan 8.370 nan 0.000 0.515 131 L N 3.608 124.817 121.223 -0.022 0.000 2.861 131 L HA 0.378 4.718 4.340 0.001 0.000 0.290 131 L C 1.473 178.324 176.870 -0.031 0.000 1.346 131 L CA -0.515 54.318 54.840 -0.012 0.000 0.779 131 L CB 1.551 43.609 42.059 -0.001 0.000 1.143 131 L HN 0.518 nan 8.230 nan 0.000 0.548 132 G N -0.496 108.270 108.800 -0.056 0.000 2.920 132 G HA2 0.106 4.067 3.960 0.001 0.000 0.208 132 G HA3 0.106 4.067 3.960 0.001 0.000 0.208 132 G C 0.415 175.289 174.900 -0.043 0.000 1.159 132 G CA 0.263 45.312 45.100 -0.085 0.000 0.784 132 G HN 0.385 nan 8.290 nan 0.000 0.535 133 E N -0.242 119.941 120.200 -0.027 0.000 2.410 133 E HA 0.389 4.739 4.350 0.001 0.000 0.269 133 E C -1.469 175.141 176.600 0.016 0.000 0.937 133 E CA -0.855 55.541 56.400 -0.006 0.000 0.793 133 E CB 1.829 31.512 29.700 -0.028 0.000 1.314 133 E HN 0.024 nan 8.360 nan 0.000 0.447 134 D N 0.094 120.515 120.400 0.035 0.000 2.575 134 D HA 0.613 5.253 4.640 0.001 0.000 0.236 134 D C -1.255 175.089 176.300 0.074 0.000 1.075 134 D CA -0.542 53.500 54.000 0.070 0.000 0.860 134 D CB 2.143 42.983 40.800 0.067 0.000 1.475 134 D HN 0.435 nan 8.370 nan 0.000 0.474 135 A N 1.297 124.202 122.820 0.142 0.000 2.459 135 A HA 0.358 4.679 4.320 0.001 0.000 0.296 135 A C -0.482 177.234 177.584 0.219 0.000 1.039 135 A CA -0.741 51.391 52.037 0.159 0.000 0.698 135 A CB 1.776 20.869 19.000 0.155 0.000 1.261 135 A HN 0.525 nan 8.150 nan 0.000 0.405 136 E N 1.273 121.554 120.200 0.136 0.000 2.360 136 E HA 0.448 4.798 4.350 0.001 0.000 0.269 136 E C -1.147 175.552 176.600 0.165 0.000 1.022 136 E CA -0.016 56.452 56.400 0.113 0.000 0.887 136 E CB 0.722 30.457 29.700 0.059 0.000 0.990 136 E HN 0.405 nan 8.360 nan 0.000 0.426 137 V N 3.406 123.443 119.914 0.205 0.000 2.525 137 V HA 0.393 4.514 4.120 0.001 0.000 0.299 137 V C 0.022 176.208 176.094 0.154 0.000 1.034 137 V CA -0.177 62.209 62.300 0.143 0.000 0.863 137 V CB 1.153 32.978 31.823 0.003 0.000 0.999 137 V HN 0.939 nan 8.190 nan 0.000 0.423 138 A N 3.818 126.688 122.820 0.084 0.000 2.640 138 A HA 0.076 4.397 4.320 0.001 0.000 0.300 138 A C 1.783 179.402 177.584 0.060 0.000 1.499 138 A CA 1.484 53.561 52.037 0.067 0.000 0.759 138 A CB -1.462 17.577 19.000 0.064 0.000 1.048 138 A HN 2.737 nan 8.150 nan 0.000 0.450 139 G N -2.886 105.939 108.800 0.041 0.000 2.199 139 G HA2 -0.052 3.908 3.960 0.001 0.000 0.254 139 G HA3 -0.052 3.908 3.960 0.001 0.000 0.254 139 G C 0.390 175.274 174.900 -0.028 0.000 0.982 139 G CA 0.871 45.977 45.100 0.009 0.000 0.632 139 G HN 1.908 nan 8.290 nan 0.000 0.529 140 T N 2.154 116.676 114.554 -0.053 0.000 2.823 140 T HA 0.570 4.921 4.350 0.001 0.000 0.279 140 T C -0.278 174.195 174.700 -0.378 0.000 0.998 140 T CA -0.538 61.418 62.100 -0.241 0.000 0.994 140 T CB 1.806 70.460 68.868 -0.357 0.000 0.960 140 T HN 0.179 nan 8.240 nan 0.000 0.448 141 Q N 2.734 122.338 119.800 -0.327 0.000 2.295 141 Q HA 0.276 4.617 4.340 0.001 0.000 0.259 141 Q C -0.980 174.802 176.000 -0.365 0.000 0.976 141 Q CA 0.193 55.867 55.803 -0.215 0.000 0.923 141 Q CB 0.635 29.331 28.738 -0.070 0.000 1.185 141 Q HN 0.638 nan 8.270 nan 0.000 0.410 142 Y N 0.653 121.028 120.300 0.124 0.000 2.457 142 Y HA 0.392 4.942 4.550 0.001 0.000 0.333 142 Y C 0.772 176.780 175.900 0.180 0.000 1.119 142 Y CA -0.887 57.307 58.100 0.156 0.000 1.143 142 Y CB 1.366 39.916 38.460 0.149 0.000 1.230 142 Y HN 0.296 nan 8.280 nan 0.000 0.469 143 R N 3.054 123.736 120.500 0.304 0.000 2.490 143 R HA 0.669 5.010 4.340 0.001 0.000 0.278 143 R C -1.076 175.314 176.300 0.150 0.000 1.069 143 R CA -0.610 55.595 56.100 0.176 0.000 1.080 143 R CB 0.632 31.005 30.300 0.121 0.000 1.030 143 R HN 0.710 nan 8.270 nan 0.000 0.491 144 L N -1.336 119.898 121.223 0.019 0.000 2.582 144 L HA 0.616 4.957 4.340 0.001 0.000 0.257 144 L C -2.949 173.876 176.870 -0.075 0.000 0.974 144 L CA -2.944 51.840 54.840 -0.094 0.000 0.851 144 L CB 2.318 44.115 42.059 -0.435 0.000 1.424 144 L HN 0.296 nan 8.230 nan 0.000 0.412 145 P HA 0.091 nan 4.420 nan 0.000 0.265 145 P C -0.001 177.261 177.300 -0.062 0.000 1.187 145 P CA 0.212 63.313 63.100 0.001 0.000 0.766 145 P CB 0.844 32.599 31.700 0.093 0.000 0.820 146 S N 0.488 116.147 115.700 -0.069 0.000 2.911 146 S HA 0.243 4.714 4.470 0.001 0.000 0.261 146 S C 0.843 175.349 174.600 -0.156 0.000 1.021 146 S CA -0.298 57.843 58.200 -0.098 0.000 1.222 146 S CB -0.498 62.652 63.200 -0.083 0.000 1.171 146 S HN 0.519 nan 8.310 nan 0.000 0.669 147 G N 1.632 110.291 108.800 -0.234 0.000 2.414 147 G HA2 0.274 4.235 3.960 0.001 0.000 0.236 147 G HA3 0.274 4.235 3.960 0.001 0.000 0.236 147 G C 0.333 175.087 174.900 -0.242 0.000 1.293 147 G CA -0.388 44.356 45.100 -0.593 0.000 0.869 147 G HN 0.414 nan 8.290 nan 0.000 0.556 148 K N 0.276 120.567 120.400 -0.181 0.000 2.400 148 K HA 0.093 4.414 4.320 0.001 0.000 0.194 148 K C 0.346 177.035 176.600 0.147 0.000 1.033 148 K CA 0.062 56.361 56.287 0.020 0.000 1.021 148 K CB 0.236 32.755 32.500 0.032 0.000 0.808 148 K HN 0.423 nan 8.250 nan 0.000 0.505 149 c N 2.079 120.886 118.600 0.345 0.000 2.391 149 c HA 0.414 4.984 4.570 0.001 0.000 0.339 149 c C -2.301 171.812 174.090 0.039 0.000 1.205 149 c CA -2.028 54.434 56.329 0.222 0.000 1.937 149 c CB 1.325 43.961 42.510 0.210 0.000 2.341 149 c HN 0.213 nan 8.230 nan 0.000 0.516 150 P HA 0.177 nan 4.420 nan 0.000 0.269 150 P C -1.042 175.982 177.300 -0.461 0.000 1.209 150 P CA 0.173 62.960 63.100 -0.521 0.000 0.776 150 P CB 0.407 31.412 31.700 -1.158 0.000 0.876 151 V N 3.684 123.382 119.914 -0.360 0.000 2.293 151 V HA 0.246 4.367 4.120 0.001 0.000 0.275 151 V C 0.084 176.023 176.094 -0.258 0.000 1.021 151 V CA -0.409 61.771 62.300 -0.201 0.000 0.815 151 V CB -0.422 31.392 31.823 -0.016 0.000 1.025 151 V HN 0.317 nan 8.190 nan 0.000 0.448 152 F N 3.053 122.965 119.950 -0.063 0.000 2.467 152 F HA 0.553 5.081 4.527 0.001 0.000 0.362 152 F C 1.474 177.158 175.800 -0.192 0.000 1.090 152 F CA 1.021 58.979 58.000 -0.069 0.000 1.202 152 F CB 1.053 40.054 39.000 0.002 0.000 1.113 152 F HN 0.735 nan 8.300 nan 0.000 0.541 153 G N 2.251 111.049 108.800 -0.004 0.000 2.157 153 G HA2 -0.314 3.647 3.960 0.001 0.000 0.248 153 G HA3 -0.314 3.647 3.960 0.001 0.000 0.248 153 G C 0.171 175.010 174.900 -0.102 0.000 0.979 153 G CA -0.087 44.953 45.100 -0.100 0.000 0.650 153 G HN 0.664 nan 8.290 nan 0.000 0.529 154 K N 0.583 120.888 120.400 -0.158 0.000 2.297 154 K HA 0.581 4.902 4.320 0.001 0.000 0.286 154 K C 0.829 177.288 176.600 -0.235 0.000 1.053 154 K CA 0.304 56.416 56.287 -0.292 0.000 0.940 154 K CB 0.383 32.718 32.500 -0.275 0.000 1.019 154 K HN 0.451 nan 8.250 nan 0.000 0.475 155 G N 3.038 111.519 108.800 -0.532 0.000 3.086 155 G HA2 0.555 4.516 3.960 0.001 0.000 0.282 155 G HA3 0.555 4.516 3.960 0.001 0.000 0.282 155 G C -1.440 172.693 174.900 -1.279 0.000 1.343 155 G CA -0.735 43.535 45.100 -1.384 0.000 0.895 155 G HN 0.457 nan 8.290 nan 0.000 0.557 156 I N 0.763 120.154 120.570 -1.965 0.000 2.465 156 I HA 0.427 4.598 4.170 0.001 0.000 0.291 156 I C -0.380 175.463 176.117 -0.456 0.000 1.014 156 I CA -0.912 59.755 61.300 -1.055 0.000 1.093 156 I CB 1.413 38.611 38.000 -1.336 0.000 1.267 156 I HN 0.302 nan 8.210 nan 0.000 0.431 157 I N 6.306 126.833 120.570 -0.071 0.000 2.315 157 I HA 0.371 4.541 4.170 0.001 0.000 0.291 157 I C 0.079 176.228 176.117 0.054 0.000 1.006 157 I CA -0.520 60.835 61.300 0.091 0.000 1.265 157 I CB 1.214 39.276 38.000 0.103 0.000 1.387 157 I HN 0.323 nan 8.210 nan 0.000 0.475 158 I N 6.209 126.825 120.570 0.077 0.000 2.325 158 I HA 0.157 4.328 4.170 0.001 0.000 0.291 158 I C 0.296 176.459 176.117 0.077 0.000 1.019 158 I CA -0.654 60.686 61.300 0.066 0.000 1.302 158 I CB 0.652 38.706 38.000 0.090 0.000 1.401 158 I HN 0.465 nan 8.210 nan 0.000 0.485 159 E N 5.048 125.285 120.200 0.062 0.000 2.354 159 E HA 0.106 4.457 4.350 0.001 0.000 0.269 159 E C 0.021 176.664 176.600 0.072 0.000 1.036 159 E CA -0.228 56.205 56.400 0.055 0.000 0.876 159 E CB 0.269 29.989 29.700 0.034 0.000 1.009 159 E HN 0.540 nan 8.360 nan 0.000 0.416 160 N N 0.263 118.999 118.700 0.060 0.000 2.714 160 N HA -0.212 4.529 4.740 0.001 0.000 0.252 160 N C -0.831 174.731 175.510 0.086 0.000 1.014 160 N CA 0.841 53.929 53.050 0.063 0.000 0.735 160 N CB -0.567 37.955 38.487 0.058 0.000 0.924 160 N HN 0.267 nan 8.380 nan 0.000 0.540 161 S N -0.790 114.967 115.700 0.095 0.000 2.536 161 S HA 0.428 4.899 4.470 0.001 0.000 0.271 161 S C -0.033 174.632 174.600 0.108 0.000 1.134 161 S CA -0.882 57.391 58.200 0.122 0.000 0.897 161 S CB 1.009 64.318 63.200 0.180 0.000 1.094 161 S HN 0.238 nan 8.310 nan 0.000 0.473 162 N N 1.854 120.615 118.700 0.101 0.000 2.383 162 N HA 0.073 4.814 4.740 0.001 0.000 0.192 162 N C 0.242 175.816 175.510 0.106 0.000 1.141 162 N CA 0.316 53.418 53.050 0.088 0.000 0.851 162 N CB 0.367 38.893 38.487 0.066 0.000 0.976 162 N HN 0.756 nan 8.380 nan 0.000 0.465 163 T N -1.122 113.519 114.554 0.144 0.000 2.799 163 T HA 0.384 4.735 4.350 0.001 0.000 0.286 163 T C 0.445 175.260 174.700 0.193 0.000 0.973 163 T CA -0.782 61.417 62.100 0.165 0.000 1.035 163 T CB 1.286 70.279 68.868 0.209 0.000 0.932 163 T HN 0.077 nan 8.240 nan 0.000 0.469 164 T N 1.559 116.212 114.554 0.165 0.000 2.909 164 T HA 0.356 4.707 4.350 0.001 0.000 0.289 164 T C 0.952 175.758 174.700 0.177 0.000 1.005 164 T CA -0.994 61.221 62.100 0.190 0.000 1.084 164 T CB 0.614 69.564 68.868 0.137 0.000 0.975 164 T HN 0.691 nan 8.240 nan 0.000 0.509 165 F N 1.375 121.344 119.950 0.031 0.000 2.451 165 F HA 0.210 4.738 4.527 0.001 0.000 0.299 165 F C 1.263 177.038 175.800 -0.041 0.000 1.101 165 F CA 0.508 58.475 58.000 -0.055 0.000 1.436 165 F CB -0.546 38.208 39.000 -0.410 0.000 1.074 165 F HN 0.396 nan 8.300 nan 0.000 0.553 166 L N 0.645 121.381 121.223 -0.811 0.000 2.591 166 L HA 0.107 4.447 4.340 0.001 0.000 0.228 166 L C 0.553 177.235 176.870 -0.314 0.000 1.133 166 L CA -0.107 54.252 54.840 -0.801 0.000 0.880 166 L CB -0.836 40.532 42.059 -1.151 0.000 1.033 166 L HN 0.044 nan 8.230 nan 0.000 0.450 167 T N 1.696 116.173 114.554 -0.129 0.000 2.916 167 T HA 0.121 4.472 4.350 0.001 0.000 0.303 167 T C -2.218 172.489 174.700 0.012 0.000 1.025 167 T CA -0.898 61.188 62.100 -0.024 0.000 1.142 167 T CB 0.680 69.569 68.868 0.034 0.000 0.947 167 T HN -0.092 nan 8.240 nan 0.000 0.544 168 P HA 0.049 nan 4.420 nan 0.000 0.266 168 P C 0.112 177.401 177.300 -0.019 0.000 1.193 168 P CA -0.478 62.620 63.100 -0.004 0.000 0.770 168 P CB 0.169 31.850 31.700 -0.032 0.000 0.836 169 V N 0.077 119.963 119.914 -0.046 0.000 3.083 169 V HA 0.170 4.291 4.120 0.001 0.000 0.303 169 V C 0.466 176.487 176.094 -0.122 0.000 1.151 169 V CA -0.727 61.522 62.300 -0.085 0.000 1.275 169 V CB -1.005 30.752 31.823 -0.109 0.000 0.950 169 V HN 0.661 nan 8.190 nan 0.000 0.506 170 A N 4.091 126.829 122.820 -0.137 0.000 2.488 170 A HA 0.601 4.922 4.320 0.001 0.000 0.249 170 A C 0.704 178.204 177.584 -0.140 0.000 1.083 170 A CA 0.416 52.375 52.037 -0.129 0.000 0.768 170 A CB -0.346 18.567 19.000 -0.145 0.000 1.017 170 A HN 1.751 nan 8.150 nan 0.000 0.496 178 D N 1.318 121.720 120.400 0.004 0.000 2.363 178 D HA 0.135 4.775 4.640 0.001 0.000 0.220 178 D C 0.895 177.216 176.300 0.036 0.000 0.994 178 D CA 1.207 55.224 54.000 0.029 0.000 0.890 178 D CB 0.274 41.076 40.800 0.005 0.000 0.906 178 D HN 0.620 nan 8.370 nan 0.000 0.530 179 G N -0.792 108.007 108.800 -0.001 0.000 2.461 179 G HA2 0.533 4.493 3.960 0.001 0.000 0.329 179 G HA3 0.533 4.493 3.960 0.001 0.000 0.329 179 G C 0.378 175.360 174.900 0.136 0.000 1.170 179 G CA -0.286 44.816 45.100 0.003 0.000 0.935 179 G HN 0.109 nan 8.290 nan 0.000 0.492 180 G N -1.126 107.779 108.800 0.175 0.000 3.019 180 G HA2 0.452 4.413 3.960 0.001 0.000 0.152 180 G HA3 0.452 4.413 3.960 0.001 0.000 0.152 180 G C -0.230 174.913 174.900 0.406 0.000 1.320 180 G CA -0.353 44.984 45.100 0.395 0.000 1.013 180 G HN 0.363 nan 8.290 nan 0.000 0.593 181 F N 0.908 120.933 119.950 0.125 0.000 2.724 181 F HA 0.534 5.062 4.527 0.001 0.000 0.306 181 F C 1.596 177.470 175.800 0.123 0.000 1.100 181 F CA -0.445 57.642 58.000 0.145 0.000 1.255 181 F CB 0.167 39.284 39.000 0.195 0.000 1.072 181 F HN 0.362 nan 8.300 nan 0.000 0.589 182 A N -0.044 122.906 122.820 0.215 0.000 2.332 182 A HA 0.328 4.649 4.320 0.001 0.000 0.258 182 A C -0.361 177.318 177.584 0.159 0.000 1.087 182 A CA -0.405 51.730 52.037 0.163 0.000 0.802 182 A CB -0.165 18.872 19.000 0.061 0.000 1.042 182 A HN 0.050 nan 8.150 nan 0.000 0.489 183 F N 2.007 121.935 119.950 -0.037 0.000 2.623 183 F HA 0.141 4.668 4.527 0.001 0.000 0.386 183 F C -1.305 174.392 175.800 -0.171 0.000 1.068 183 F CA -0.715 57.202 58.000 -0.138 0.000 1.265 183 F CB 0.197 39.101 39.000 -0.161 0.000 1.026 183 F HN 0.346 nan 8.300 nan 0.000 0.568 184 P HA 0.109 nan 4.420 nan 0.000 0.272 184 P C -2.635 174.590 177.300 -0.125 0.000 1.240 184 P CA -1.384 61.564 63.100 -0.253 0.000 0.791 184 P CB -0.262 31.183 31.700 -0.424 0.000 0.978 185 P HA 0.041 nan 4.420 nan 0.000 0.265 185 P C -0.188 177.082 177.300 -0.050 0.000 1.193 185 P CA 0.540 63.611 63.100 -0.049 0.000 0.765 185 P CB 0.053 31.722 31.700 -0.051 0.000 0.823 186 T N -0.754 113.792 114.554 -0.012 0.000 2.930 186 T HA 0.495 4.846 4.350 0.001 0.000 0.290 186 T C -0.578 174.118 174.700 -0.007 0.000 1.052 186 T CA -0.812 61.288 62.100 -0.000 0.000 1.017 186 T CB 2.121 71.022 68.868 0.055 0.000 1.137 186 T HN 0.294 nan 8.240 nan 0.000 0.511 187 E N 1.936 122.136 120.200 -0.000 0.000 2.220 187 E HA 0.444 4.795 4.350 0.001 0.000 0.256 187 E C -2.463 174.148 176.600 0.019 0.000 0.881 187 E CA -1.683 54.718 56.400 0.002 0.000 0.766 187 E CB 1.371 31.070 29.700 -0.002 0.000 1.187 187 E HN 0.600 nan 8.360 nan 0.000 0.419 188 P HA 0.140 nan 4.420 nan 0.000 0.272 188 P C -0.449 176.834 177.300 -0.028 0.000 1.230 188 P CA -0.666 62.435 63.100 0.003 0.000 0.788 188 P CB 0.435 32.149 31.700 0.024 0.000 0.949 189 L N 2.353 123.550 121.223 -0.044 0.000 2.530 189 L HA 0.017 4.358 4.340 0.001 0.000 0.273 189 L C 0.963 177.771 176.870 -0.103 0.000 1.141 189 L CA 0.718 55.524 54.840 -0.056 0.000 0.905 189 L CB 0.056 42.084 42.059 -0.053 0.000 1.202 189 L HN 0.352 nan 8.230 nan 0.000 0.473 190 M N 1.899 121.443 119.600 -0.094 0.000 2.501 190 M HA 0.173 4.654 4.480 0.001 0.000 0.261 190 M C 0.531 176.783 176.300 -0.080 0.000 1.129 190 M CA 0.469 55.690 55.300 -0.131 0.000 1.126 190 M CB -0.396 32.089 32.600 -0.192 0.000 1.359 190 M HN 0.691 nan 8.290 nan 0.000 0.471 191 S N 0.980 116.622 115.700 -0.096 0.000 2.533 191 S HA 0.577 5.048 4.470 0.001 0.000 0.271 191 S C -2.769 171.790 174.600 -0.067 0.000 1.143 191 S CA -1.111 57.025 58.200 -0.107 0.000 0.891 191 S CB 2.076 65.180 63.200 -0.160 0.000 1.105 191 S HN -0.053 nan 8.310 nan 0.000 0.468 192 P HA 0.307 nan 4.420 nan 0.000 0.272 192 P C -1.009 176.170 177.300 -0.201 0.000 1.230 192 P CA -0.458 62.479 63.100 -0.271 0.000 0.788 192 P CB 0.496 31.957 31.700 -0.398 0.000 0.949 193 M N 1.484 120.960 119.600 -0.207 0.000 2.271 193 M HA 0.250 4.731 4.480 0.001 0.000 0.285 193 M C -0.230 175.994 176.300 -0.126 0.000 1.059 193 M CA -0.417 54.790 55.300 -0.155 0.000 0.940 193 M CB 2.196 34.688 32.600 -0.180 0.000 1.636 193 M HN 0.428 nan 8.290 nan 0.000 0.460 194 T N 1.047 115.545 114.554 -0.093 0.000 2.860 194 T HA 0.201 4.552 4.350 0.001 0.000 0.299 194 T C 1.265 175.981 174.700 0.028 0.000 1.045 194 T CA -0.764 61.314 62.100 -0.037 0.000 1.071 194 T CB 0.887 69.737 68.868 -0.029 0.000 0.985 194 T HN 0.827 nan 8.240 nan 0.000 0.537 195 L N 0.365 121.654 121.223 0.110 0.000 1.997 195 L HA -0.191 4.149 4.340 0.001 0.000 0.216 195 L C 2.298 179.221 176.870 0.089 0.000 1.074 195 L CA 2.168 57.093 54.840 0.142 0.000 0.763 195 L CB -0.586 41.584 42.059 0.185 0.000 0.890 195 L HN 0.765 nan 8.230 nan 0.000 0.434 196 D N -0.456 119.985 120.400 0.067 0.000 2.117 196 D HA -0.186 4.455 4.640 0.001 0.000 0.197 196 D C 2.127 178.467 176.300 0.067 0.000 0.987 196 D CA 1.104 55.140 54.000 0.060 0.000 0.829 196 D CB -0.009 40.812 40.800 0.034 0.000 0.961 196 D HN 0.415 nan 8.370 nan 0.000 0.460 197 E N -0.233 119.987 120.200 0.032 0.000 2.077 197 E HA -0.119 4.232 4.350 0.001 0.000 0.193 197 E C 2.207 178.833 176.600 0.044 0.000 0.989 197 E CA 0.647 57.063 56.400 0.027 0.000 0.800 197 E CB -0.033 29.641 29.700 -0.043 0.000 0.746 197 E HN 0.285 nan 8.360 nan 0.000 0.452 198 M N 0.213 119.814 119.600 0.002 0.000 2.086 198 M HA -0.174 4.306 4.480 0.001 0.000 0.261 198 M C 2.319 178.741 176.300 0.203 0.000 1.067 198 M CA 1.505 56.823 55.300 0.031 0.000 1.116 198 M CB -0.265 32.352 32.600 0.030 0.000 1.348 198 M HN 0.028 nan 8.290 nan 0.000 0.407 199 R N -1.040 119.560 120.500 0.166 0.000 2.091 199 R HA -0.207 4.133 4.340 0.001 0.000 0.238 199 R C 2.113 178.503 176.300 0.150 0.000 1.136 199 R CA 1.855 58.054 56.100 0.165 0.000 0.959 199 R CB -0.859 29.512 30.300 0.118 0.000 0.856 199 R HN 0.483 nan 8.270 nan 0.000 0.437 200 H N 0.093 119.198 119.070 0.059 0.000 2.357 200 H HA -0.131 4.426 4.556 0.002 0.000 0.301 200 H C 1.779 177.112 175.328 0.009 0.000 1.082 200 H CA 1.606 57.672 56.048 0.031 0.000 1.342 200 H CB -0.246 29.530 29.762 0.024 0.000 1.389 200 H HN 0.125 nan 8.280 nan 0.000 0.511 201 F N 0.115 119.952 119.950 -0.188 0.000 2.126 201 F HA -0.201 4.328 4.527 0.003 0.000 0.299 201 F C 0.869 176.352 175.800 -0.529 0.000 1.096 201 F CA 1.228 58.978 58.000 -0.416 0.000 1.255 201 F CB -0.316 38.349 39.000 -0.557 0.000 0.997 201 F HN 0.201 nan 8.300 nan 0.000 0.479 202 Y N 1.095 121.356 120.300 -0.065 0.000 2.583 202 Y HA 0.149 4.699 4.550 0.001 0.000 0.294 202 Y C 1.908 177.736 175.900 -0.119 0.000 1.170 202 Y CA -0.269 57.765 58.100 -0.110 0.000 1.265 202 Y CB -1.032 37.437 38.460 0.014 0.000 1.119 202 Y HN 0.132 nan 8.280 nan 0.000 0.522 203 K N -0.730 119.615 120.400 -0.092 0.000 2.152 203 K HA -0.195 4.125 4.320 0.001 0.000 0.206 203 K C 0.417 176.971 176.600 -0.076 0.000 1.048 203 K CA 2.087 58.322 56.287 -0.087 0.000 0.933 203 K CB -0.054 32.342 32.500 -0.173 0.000 0.721 203 K HN 0.121 nan 8.250 nan 0.000 0.447 204 D N 0.754 121.095 120.400 -0.098 0.000 2.355 204 D HA -0.037 4.603 4.640 0.001 0.000 0.218 204 D C -0.115 176.157 176.300 -0.046 0.000 1.004 204 D CA 0.483 54.436 54.000 -0.079 0.000 0.880 204 D CB -0.072 40.669 40.800 -0.099 0.000 0.911 204 D HN 0.192 nan 8.370 nan 0.000 0.528 205 N N 1.273 119.969 118.700 -0.007 0.000 2.609 205 N HA 0.008 4.749 4.740 0.001 0.000 0.234 205 N C 0.918 176.399 175.510 -0.049 0.000 1.001 205 N CA -0.162 52.896 53.050 0.014 0.000 0.926 205 N CB 1.000 39.550 38.487 0.104 0.000 1.130 205 N HN -0.129 nan 8.380 nan 0.000 0.510 206 K N 2.724 123.010 120.400 -0.190 0.000 2.127 206 K HA -0.207 4.113 4.320 0.001 0.000 0.208 206 K C 0.481 176.896 176.600 -0.308 0.000 1.047 206 K CA 1.720 57.812 56.287 -0.325 0.000 0.927 206 K CB 0.009 32.177 32.500 -0.555 0.000 0.716 206 K HN 0.583 nan 8.250 nan 0.000 0.450 207 Y N -0.821 119.471 120.300 -0.013 0.000 2.544 207 Y HA -0.040 4.509 4.550 -0.000 0.000 0.286 207 Y C 1.824 177.701 175.900 -0.038 0.000 1.141 207 Y CA 0.027 58.114 58.100 -0.022 0.000 1.299 207 Y CB 0.570 39.016 38.460 -0.023 0.000 1.030 207 Y HN -0.109 nan 8.280 nan 0.000 0.543 208 V N -0.170 119.781 119.914 0.062 0.000 3.219 208 V HA -0.114 4.007 4.120 0.001 0.000 0.240 208 V C 2.029 178.116 176.094 -0.012 0.000 1.222 208 V CA 0.817 63.100 62.300 -0.028 0.000 1.181 208 V CB 0.131 31.851 31.823 -0.171 0.000 0.941 208 V HN 0.267 nan 8.190 nan 0.000 0.471 209 K N 1.372 121.787 120.400 0.026 0.000 2.160 209 K HA -0.180 4.141 4.320 0.001 0.000 0.206 209 K C 0.964 177.588 176.600 0.041 0.000 1.047 209 K CA 2.451 58.774 56.287 0.060 0.000 0.930 209 K CB -0.371 32.154 32.500 0.042 0.000 0.720 209 K HN 0.527 nan 8.250 nan 0.000 0.450 210 N N 0.363 119.074 118.700 0.019 0.000 2.234 210 N HA 0.235 4.976 4.740 0.001 0.000 0.227 210 N C -0.724 174.797 175.510 0.018 0.000 1.151 210 N CA -0.431 52.630 53.050 0.017 0.000 0.865 210 N CB 0.433 38.922 38.487 0.004 0.000 1.066 210 N HN 0.012 nan 8.380 nan 0.000 0.515 211 L N 1.298 122.533 121.223 0.019 0.000 2.483 211 L HA 0.035 4.376 4.340 0.001 0.000 0.275 211 L C 0.580 177.469 176.870 0.031 0.000 1.220 211 L CA -0.244 54.610 54.840 0.024 0.000 0.833 211 L CB 0.169 42.237 42.059 0.014 0.000 1.102 211 L HN 0.348 nan 8.230 nan 0.000 0.490 212 D N -0.276 120.156 120.400 0.053 0.000 2.400 212 D HA -0.067 4.574 4.640 0.001 0.000 0.238 212 D C 1.074 177.401 176.300 0.046 0.000 1.157 212 D CA -0.234 53.814 54.000 0.080 0.000 0.889 212 D CB 0.563 41.447 40.800 0.139 0.000 1.199 212 D HN 0.698 nan 8.370 nan 0.000 0.436 213 E N 1.590 121.782 120.200 -0.014 0.000 2.130 213 E HA -0.276 4.074 4.350 0.001 0.000 0.196 213 E C 1.706 178.037 176.600 -0.448 0.000 0.998 213 E CA 1.076 57.333 56.400 -0.239 0.000 0.806 213 E CB -0.394 29.115 29.700 -0.319 0.000 0.738 213 E HN 0.615 nan 8.360 nan 0.000 0.459 214 L N 0.914 121.979 121.223 -0.263 0.000 2.023 214 L HA -0.103 4.238 4.340 0.001 0.000 0.205 214 L C 2.715 179.480 176.870 -0.174 0.000 1.073 214 L CA 1.755 56.408 54.840 -0.313 0.000 0.745 214 L CB -0.793 41.041 42.059 -0.377 0.000 0.900 214 L HN 0.206 nan 8.230 nan 0.000 0.435 215 T N 0.596 115.154 114.554 0.006 0.000 2.720 215 T HA -0.205 4.146 4.350 0.001 0.000 0.268 215 T C 1.837 176.522 174.700 -0.024 0.000 1.037 215 T CA 1.339 63.458 62.100 0.033 0.000 1.144 215 T CB -0.312 68.642 68.868 0.143 0.000 0.864 215 T HN 0.097 nan 8.240 nan 0.000 0.444 216 L N 1.117 122.317 121.223 -0.038 0.000 1.989 216 L HA -0.069 4.271 4.340 0.001 0.000 0.211 216 L C 2.719 179.577 176.870 -0.021 0.000 1.071 216 L CA 1.555 56.367 54.840 -0.048 0.000 0.749 216 L CB -1.245 40.796 42.059 -0.030 0.000 0.890 216 L HN 0.429 nan 8.230 nan 0.000 0.431 217 c N -1.325 117.246 118.600 -0.049 0.000 2.413 217 c HA -0.188 4.383 4.570 0.001 0.000 0.276 217 c C 3.288 177.383 174.090 0.008 0.000 1.248 217 c CA 1.501 57.845 56.329 0.026 0.000 1.742 217 c CB -1.135 41.390 42.510 0.024 0.000 2.017 217 c HN 0.792 nan 8.230 nan 0.000 0.481 218 S N 0.060 115.728 115.700 -0.053 0.000 2.359 218 S HA -0.161 4.310 4.470 0.001 0.000 0.224 218 S C 2.136 176.712 174.600 -0.040 0.000 1.035 218 S CA 1.385 59.547 58.200 -0.063 0.000 1.018 218 S CB -0.405 62.747 63.200 -0.081 0.000 0.876 218 S HN 0.669 nan 8.310 nan 0.000 0.448 219 R N 0.155 120.633 120.500 -0.036 0.000 2.092 219 R HA -0.019 4.322 4.340 0.001 0.000 0.231 219 R C 2.212 178.505 176.300 -0.012 0.000 1.119 219 R CA 1.651 57.719 56.100 -0.052 0.000 0.970 219 R CB -1.696 28.537 30.300 -0.111 0.000 0.864 219 R HN 0.669 nan 8.270 nan 0.000 0.440 220 H N 1.182 120.210 119.070 -0.069 0.000 2.293 220 H HA 0.005 4.561 4.556 0.000 0.000 0.300 220 H C 1.790 177.131 175.328 0.022 0.000 1.082 220 H CA 2.096 58.183 56.048 0.064 0.000 1.308 220 H CB -0.274 29.572 29.762 0.139 0.000 1.375 220 H HN 0.174 nan 8.280 nan 0.000 0.495 221 A N 0.041 122.772 122.820 -0.148 0.000 1.917 221 A HA -0.128 4.192 4.320 0.001 0.000 0.219 221 A C 2.697 180.228 177.584 -0.088 0.000 1.182 221 A CA 1.723 53.631 52.037 -0.214 0.000 0.633 221 A CB -1.469 17.458 19.000 -0.122 0.000 0.819 221 A HN 0.617 nan 8.150 nan 0.000 0.448 222 G N -0.720 108.059 108.800 -0.036 0.000 2.559 222 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 222 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 222 G C 1.128 176.051 174.900 0.039 0.000 1.126 222 G CA 0.834 45.936 45.100 0.003 0.000 0.778 222 G HN 0.544 nan 8.290 nan 0.000 0.543 223 N N 0.174 118.899 118.700 0.042 0.000 2.412 223 N HA 0.073 4.814 4.740 0.001 0.000 0.184 223 N C 0.657 176.228 175.510 0.102 0.000 1.101 223 N CA 0.203 53.316 53.050 0.104 0.000 0.881 223 N CB 0.060 38.679 38.487 0.221 0.000 0.969 223 N HN 0.175 nan 8.380 nan 0.000 0.459 224 M N 1.551 121.190 119.600 0.064 0.000 2.184 224 M HA 0.148 4.629 4.480 0.001 0.000 0.351 224 M C 0.012 176.485 176.300 0.289 0.000 1.395 224 M CA -0.302 55.085 55.300 0.145 0.000 1.117 224 M CB 0.305 32.941 32.600 0.060 0.000 1.708 224 M HN -0.194 nan 8.290 nan 0.000 0.468 225 I N 7.239 127.961 120.570 0.253 0.000 2.416 225 I HA 0.225 4.395 4.170 0.001 0.000 0.288 225 I C -1.662 174.646 176.117 0.318 0.000 1.051 225 I CA -2.481 58.959 61.300 0.234 0.000 1.375 225 I CB 0.397 38.492 38.000 0.160 0.000 1.407 225 I HN 0.365 nan 8.210 nan 0.000 0.516 226 P HA 0.159 nan 4.420 nan 0.000 0.282 226 P C -0.425 176.946 177.300 0.119 0.000 1.262 226 P CA -0.070 63.175 63.100 0.241 0.000 0.773 226 P CB 0.795 32.448 31.700 -0.078 0.000 0.879 227 D N 1.973 122.453 120.400 0.132 0.000 2.837 227 D HA -0.184 4.457 4.640 0.001 0.000 0.230 227 D C -0.029 176.305 176.300 0.057 0.000 1.152 227 D CA 0.506 54.543 54.000 0.063 0.000 0.736 227 D CB -1.458 39.339 40.800 -0.004 0.000 1.084 227 D HN 0.529 nan 8.370 nan 0.000 0.429 228 N N 0.050 118.798 118.700 0.079 0.000 2.693 228 N HA -0.203 4.538 4.740 0.001 0.000 0.249 228 N C -0.423 175.122 175.510 0.057 0.000 1.119 228 N CA 1.346 54.435 53.050 0.066 0.000 0.717 228 N CB -0.685 37.831 38.487 0.049 0.000 1.071 228 N HN 0.517 nan 8.380 nan 0.000 0.555 229 D N 0.409 120.846 120.400 0.061 0.000 2.441 229 D HA 0.342 4.983 4.640 0.001 0.000 0.221 229 D C 1.302 177.639 176.300 0.062 0.000 1.156 229 D CA 0.415 54.448 54.000 0.054 0.000 0.896 229 D CB 0.707 41.535 40.800 0.047 0.000 1.028 229 D HN 0.361 nan 8.370 nan 0.000 0.509 230 K N 3.594 124.027 120.400 0.054 0.000 2.074 230 K HA -0.217 4.104 4.320 0.001 0.000 0.209 230 K C 1.372 178.005 176.600 0.054 0.000 1.048 230 K CA 2.028 58.348 56.287 0.054 0.000 0.926 230 K CB -1.202 31.325 32.500 0.044 0.000 0.713 230 K HN 0.811 nan 8.250 nan 0.000 0.444 231 N N -0.609 118.121 118.700 0.049 0.000 2.273 231 N HA 0.114 4.855 4.740 0.001 0.000 0.231 231 N C 0.149 175.691 175.510 0.053 0.000 1.134 231 N CA -0.075 53.003 53.050 0.046 0.000 0.856 231 N CB 0.749 39.258 38.487 0.037 0.000 1.068 231 N HN 0.205 nan 8.380 nan 0.000 0.510 232 S N 0.424 116.164 115.700 0.066 0.000 2.564 232 S HA 0.129 4.600 4.470 0.001 0.000 0.278 232 S C 0.619 175.270 174.600 0.085 0.000 1.333 232 S CA -0.457 57.793 58.200 0.083 0.000 1.048 232 S CB 0.472 63.730 63.200 0.097 0.000 0.900 232 S HN 0.446 nan 8.310 nan 0.000 0.505 233 N N 1.815 120.566 118.700 0.085 0.000 2.280 233 N HA 0.092 4.833 4.740 0.001 0.000 0.192 233 N C -0.718 174.826 175.510 0.057 0.000 1.109 233 N CA -0.111 52.974 53.050 0.058 0.000 0.855 233 N CB 0.140 38.649 38.487 0.037 0.000 0.974 233 N HN 0.679 nan 8.380 nan 0.000 0.482 234 Y N 2.474 122.755 120.300 -0.031 0.000 2.526 234 Y HA 0.061 4.612 4.550 0.001 0.000 0.330 234 Y C -0.379 175.435 175.900 -0.144 0.000 1.156 234 Y CA 0.212 58.258 58.100 -0.089 0.000 1.419 234 Y CB 0.346 38.738 38.460 -0.113 0.000 1.250 234 Y HN -0.188 nan 8.280 nan 0.000 0.540 235 K N 6.164 126.304 120.400 -0.432 0.000 2.471 235 K HA 0.225 4.546 4.320 0.001 0.000 0.252 235 K C -1.600 174.803 176.600 -0.329 0.000 0.938 235 K CA -0.786 55.365 56.287 -0.226 0.000 0.796 235 K CB 1.668 34.095 32.500 -0.121 0.000 1.161 235 K HN 0.549 nan 8.250 nan 0.000 0.425 236 Y N 3.217 123.532 120.300 0.024 0.000 2.480 236 Y HA 0.058 4.608 4.550 0.000 0.000 0.338 236 Y C -1.516 174.345 175.900 -0.064 0.000 1.220 236 Y CA -0.892 57.247 58.100 0.065 0.000 1.430 236 Y CB 0.177 38.769 38.460 0.219 0.000 1.311 236 Y HN 0.441 nan 8.280 nan 0.000 0.575 237 P HA 0.519 nan 4.420 nan 0.000 0.282 237 P C -1.353 175.878 177.300 -0.114 0.000 1.287 237 P CA -0.389 62.654 63.100 -0.095 0.000 0.792 237 P CB 1.567 33.157 31.700 -0.183 0.000 1.163 238 A N -0.771 121.891 122.820 -0.265 0.000 2.609 238 A HA 0.637 4.957 4.320 0.001 0.000 0.291 238 A C -1.539 175.893 177.584 -0.254 0.000 1.096 238 A CA -0.571 51.355 52.037 -0.185 0.000 0.684 238 A CB 1.280 20.217 19.000 -0.104 0.000 1.282 238 A HN 0.237 nan 8.150 nan 0.000 0.412 239 V N 1.009 120.850 119.914 -0.121 0.000 2.531 239 V HA 0.430 4.551 4.120 0.001 0.000 0.301 239 V C -1.321 174.784 176.094 0.018 0.000 1.034 239 V CA -0.409 61.836 62.300 -0.092 0.000 0.865 239 V CB 1.450 33.178 31.823 -0.158 0.000 0.995 239 V HN 0.824 nan 8.190 nan 0.000 0.424 240 Y N 3.483 123.744 120.300 -0.066 0.000 2.330 240 Y HA 0.594 5.145 4.550 0.001 0.000 0.336 240 Y C -0.207 175.736 175.900 0.071 0.000 1.036 240 Y CA -0.791 57.309 58.100 -0.000 0.000 1.125 240 Y CB 1.513 39.966 38.460 -0.012 0.000 1.194 240 Y HN 0.702 nan 8.280 nan 0.000 0.469 241 D N 4.383 124.499 120.400 -0.475 0.000 2.392 241 D HA 0.122 4.763 4.640 0.001 0.000 0.228 241 D C 0.087 176.170 176.300 -0.361 0.000 1.074 241 D CA -0.132 53.770 54.000 -0.163 0.000 0.838 241 D CB 1.053 41.839 40.800 -0.023 0.000 1.067 241 D HN 0.700 nan 8.370 nan 0.000 0.511 242 D N 2.861 123.264 120.400 0.005 0.000 2.277 242 D HA -0.086 4.555 4.640 0.001 0.000 0.208 242 D C 1.486 177.844 176.300 0.096 0.000 0.962 242 D CA 0.589 54.668 54.000 0.131 0.000 0.865 242 D CB 0.465 41.437 40.800 0.287 0.000 0.939 242 D HN 0.472 nan 8.370 nan 0.000 0.510 243 K N 0.299 120.752 120.400 0.088 0.000 2.031 243 K HA -0.086 4.235 4.320 0.001 0.000 0.205 243 K C 1.054 177.680 176.600 0.043 0.000 1.049 243 K CA 1.151 57.485 56.287 0.078 0.000 0.939 243 K CB 0.272 32.826 32.500 0.090 0.000 0.717 243 K HN -0.165 nan 8.250 nan 0.000 0.438 244 D N 0.413 120.822 120.400 0.014 0.000 2.349 244 D HA 0.021 4.661 4.640 0.001 0.000 0.214 244 D C -0.464 175.802 176.300 -0.057 0.000 1.063 244 D CA 0.284 54.281 54.000 -0.006 0.000 0.847 244 D CB 0.498 41.306 40.800 0.014 0.000 0.933 244 D HN 0.071 nan 8.370 nan 0.000 0.513 245 K N 0.740 121.066 120.400 -0.123 0.000 3.257 245 K HA -0.211 4.109 4.320 0.001 0.000 0.270 245 K C -0.395 176.089 176.600 -0.194 0.000 0.984 245 K CA 0.637 56.843 56.287 -0.135 0.000 0.739 245 K CB -1.656 30.892 32.500 0.080 0.000 1.351 245 K HN 0.340 nan 8.250 nan 0.000 0.463 246 K N -0.113 120.034 120.400 -0.421 0.000 2.324 246 K HA 0.348 4.668 4.320 0.001 0.000 0.253 246 K C -0.353 176.017 176.600 -0.383 0.000 0.932 246 K CA -0.677 55.413 56.287 -0.328 0.000 0.799 246 K CB 2.401 34.715 32.500 -0.309 0.000 1.154 246 K HN 0.313 nan 8.250 nan 0.000 0.425 247 c N 4.468 122.964 118.600 -0.174 0.000 2.285 247 c HA 0.365 4.936 4.570 0.001 0.000 0.335 247 c C -0.405 173.525 174.090 -0.268 0.000 1.267 247 c CA -0.412 55.910 56.329 -0.011 0.000 1.762 247 c CB -0.670 41.942 42.510 0.170 0.000 2.365 247 c HN 0.720 nan 8.230 nan 0.000 0.527 248 H N 6.773 125.787 119.070 -0.094 0.000 2.638 248 H HA 0.332 4.889 4.556 0.002 0.000 0.303 248 H C -0.063 175.188 175.328 -0.127 0.000 1.034 248 H CA -0.113 55.851 56.048 -0.139 0.000 1.225 248 H CB 0.885 30.502 29.762 -0.241 0.000 1.394 248 H HN 0.641 nan 8.280 nan 0.000 0.477 249 I N 4.447 124.965 120.570 -0.086 0.000 2.556 249 I HA -0.016 4.155 4.170 0.001 0.000 0.284 249 I C 0.463 176.627 176.117 0.078 0.000 1.114 249 I CA -0.026 61.174 61.300 -0.168 0.000 1.418 249 I CB 0.618 38.226 38.000 -0.653 0.000 1.394 249 I HN 0.284 nan 8.210 nan 0.000 0.552 250 L N 6.537 127.853 121.223 0.155 0.000 2.276 250 L HA 0.149 4.490 4.340 0.001 0.000 0.286 250 L C 0.528 177.667 176.870 0.448 0.000 1.061 250 L CA -0.418 54.603 54.840 0.302 0.000 0.807 250 L CB 0.764 42.981 42.059 0.263 0.000 1.177 250 L HN 0.602 nan 8.230 nan 0.000 0.429 251 Y N 4.335 124.766 120.300 0.218 0.000 2.395 251 Y HA 0.178 4.729 4.550 0.001 0.000 0.293 251 Y C 0.835 176.832 175.900 0.163 0.000 1.123 251 Y CA 0.552 58.617 58.100 -0.059 0.000 1.227 251 Y CB 0.358 38.587 38.460 -0.384 0.000 1.012 251 Y HN 0.342 nan 8.280 nan 0.000 0.552 252 I N 0.719 121.390 120.570 0.168 0.000 2.330 252 I HA 0.263 4.433 4.170 0.001 0.000 0.289 252 I C 0.732 176.971 176.117 0.203 0.000 1.001 252 I CA -0.232 61.089 61.300 0.035 0.000 1.193 252 I CB 1.577 39.424 38.000 -0.255 0.000 1.345 252 I HN 0.058 nan 8.210 nan 0.000 0.461 253 A N 5.152 128.065 122.820 0.155 0.000 2.238 253 A HA 0.457 4.777 4.320 0.001 0.000 0.210 253 A C 1.312 178.980 177.584 0.140 0.000 1.179 253 A CA 0.094 52.256 52.037 0.208 0.000 0.827 253 A CB 0.011 19.124 19.000 0.188 0.000 0.856 253 A HN 0.737 nan 8.150 nan 0.000 0.488 254 A N -0.393 122.401 122.820 -0.043 0.000 2.555 254 A HA 0.315 4.635 4.320 0.001 0.000 0.233 254 A C 0.677 178.443 177.584 0.303 0.000 1.060 254 A CA 0.592 52.579 52.037 -0.083 0.000 0.759 254 A CB 0.100 18.663 19.000 -0.729 0.000 0.995 254 A HN 0.545 nan 8.150 nan 0.000 0.506 255 Q N -0.445 119.528 119.800 0.289 0.000 2.210 255 Q HA 0.211 4.552 4.340 0.001 0.000 0.252 255 Q C -0.115 176.051 176.000 0.278 0.000 0.811 255 Q CA 0.331 56.269 55.803 0.225 0.000 0.953 255 Q CB 0.986 29.701 28.738 -0.039 0.000 1.136 255 Q HN 0.875 nan 8.270 nan 0.000 0.491 256 E N 0.964 121.242 120.200 0.130 0.000 2.304 256 E HA 0.290 4.641 4.350 0.001 0.000 0.277 256 E C -1.623 174.672 176.600 -0.509 0.000 0.898 256 E CA -0.396 55.883 56.400 -0.202 0.000 0.764 256 E CB 1.096 30.709 29.700 -0.147 0.000 1.216 256 E HN 0.066 nan 8.360 nan 0.000 0.419 257 N N 4.283 122.415 118.700 -0.946 0.000 2.732 257 N HA 0.146 4.886 4.740 0.001 0.000 0.247 257 N C -1.880 173.340 175.510 -0.482 0.000 1.305 257 N CA -0.151 52.497 53.050 -0.671 0.000 0.762 257 N CB 0.231 38.275 38.487 -0.739 0.000 1.361 257 N HN 0.628 nan 8.380 nan 0.000 0.545 258 N N 0.576 119.115 118.700 -0.269 0.000 2.711 258 N HA 0.231 4.971 4.740 0.001 0.000 0.263 258 N C -0.092 175.359 175.510 -0.099 0.000 1.667 258 N CA -0.800 52.155 53.050 -0.158 0.000 0.785 258 N CB 0.996 39.405 38.487 -0.131 0.000 1.231 258 N HN 0.201 nan 8.380 nan 0.000 0.503 259 G N 1.062 109.814 108.800 -0.079 0.000 2.467 259 G HA2 0.251 4.211 3.960 0.001 0.000 0.257 259 G HA3 0.251 4.211 3.960 0.001 0.000 0.257 259 G C -1.276 173.606 174.900 -0.029 0.000 1.227 259 G CA -1.347 43.722 45.100 -0.051 0.000 0.835 259 G HN 0.108 nan 8.290 nan 0.000 0.556 260 P HA -0.213 nan 4.420 nan 0.000 0.219 260 P C 2.356 179.660 177.300 0.008 0.000 1.145 260 P CA 2.144 65.239 63.100 -0.008 0.000 0.813 260 P CB 0.064 31.759 31.700 -0.008 0.000 0.771 261 R N -0.852 119.658 120.500 0.018 0.000 2.369 261 R HA -0.206 4.135 4.340 0.001 0.000 0.208 261 R C 2.302 178.621 176.300 0.032 0.000 1.030 261 R CA 2.591 58.719 56.100 0.046 0.000 0.812 261 R CB -2.433 27.904 30.300 0.062 0.000 0.765 261 R HN 0.355 nan 8.270 nan 0.000 0.441 262 Y N -0.773 119.542 120.300 0.024 0.000 2.746 262 Y HA 0.539 5.090 4.550 0.001 0.000 0.312 262 Y C 0.741 176.655 175.900 0.024 0.000 1.117 262 Y CA -0.673 57.441 58.100 0.023 0.000 1.324 262 Y CB -0.951 37.525 38.460 0.026 0.000 1.173 262 Y HN 0.690 nan 8.280 nan 0.000 0.529 275 c N 4.292 122.954 118.600 0.104 0.000 2.358 275 c HA 0.885 5.456 4.570 0.001 0.000 0.342 275 c C -0.419 173.692 174.090 0.035 0.000 1.234 275 c CA -0.448 55.878 56.329 -0.004 0.000 1.969 275 c CB 0.242 42.749 42.510 -0.006 0.000 2.346 275 c HN 0.661 nan 8.230 nan 0.000 0.525 276 F N 0.622 120.517 119.950 -0.092 0.000 2.719 276 F HA 0.815 5.343 4.527 0.001 0.000 0.309 276 F C -0.856 174.901 175.800 -0.072 0.000 1.138 276 F CA -1.227 56.710 58.000 -0.105 0.000 0.943 276 F CB 1.208 40.133 39.000 -0.126 0.000 1.304 276 F HN 0.680 nan 8.300 nan 0.000 0.445 277 R N 0.721 121.293 120.500 0.121 0.000 2.643 277 R HA 0.689 5.030 4.340 0.001 0.000 0.269 277 R C -3.573 172.734 176.300 0.012 0.000 1.037 277 R CA -1.963 54.151 56.100 0.022 0.000 0.894 277 R CB 2.420 32.708 30.300 -0.020 0.000 1.238 277 R HN 0.414 nan 8.270 nan 0.000 0.459 278 P HA 0.389 nan 4.420 nan 0.000 0.278 278 P C -1.188 176.233 177.300 0.201 0.000 1.238 278 P CA -0.260 62.850 63.100 0.017 0.000 0.794 278 P CB 1.661 33.380 31.700 0.032 0.000 0.955 279 A N 1.771 124.693 122.820 0.170 0.000 2.608 279 A HA 0.525 4.846 4.320 0.001 0.000 0.292 279 A C -1.185 176.360 177.584 -0.065 0.000 1.066 279 A CA -0.779 51.349 52.037 0.151 0.000 0.676 279 A CB 1.259 20.335 19.000 0.127 0.000 1.277 279 A HN 0.386 nan 8.150 nan 0.000 0.413 280 K N 1.186 121.469 120.400 -0.195 0.000 2.130 280 K HA 0.573 4.894 4.320 0.001 0.000 0.268 280 K C -1.393 175.234 176.600 0.045 0.000 0.983 280 K CA -0.464 55.756 56.287 -0.111 0.000 0.893 280 K CB 1.712 34.054 32.500 -0.262 0.000 1.066 280 K HN 0.774 nan 8.250 nan 0.000 0.450 281 D N 2.122 122.533 120.400 0.019 0.000 2.654 281 D HA 0.078 4.719 4.640 0.001 0.000 0.231 281 D C 0.622 176.759 176.300 -0.271 0.000 1.239 281 D CA -0.552 53.262 54.000 -0.309 0.000 0.790 281 D CB 2.073 42.384 40.800 -0.814 0.000 1.480 281 D HN 0.477 nan 8.370 nan 0.000 0.442 282 I N 1.988 122.257 120.570 -0.502 0.000 2.194 282 I HA -0.292 3.879 4.170 0.001 0.000 0.246 282 I C 1.687 177.659 176.117 -0.243 0.000 1.093 282 I CA 1.611 62.661 61.300 -0.415 0.000 1.355 282 I CB 0.128 37.833 38.000 -0.490 0.000 1.046 282 I HN 0.265 nan 8.210 nan 0.000 0.413 283 S N 0.345 115.822 115.700 -0.372 0.000 2.440 283 S HA -0.135 4.335 4.470 0.001 0.000 0.238 283 S C 1.402 175.847 174.600 -0.259 0.000 1.010 283 S CA 1.364 59.376 58.200 -0.314 0.000 0.972 283 S CB -0.462 62.515 63.200 -0.372 0.000 0.774 283 S HN 0.561 nan 8.310 nan 0.000 0.501 284 F N 1.501 121.266 119.950 -0.309 0.000 2.664 284 F HA 0.117 4.645 4.527 0.002 0.000 0.303 284 F C 2.244 177.828 175.800 -0.360 0.000 1.092 284 F CA -0.617 57.073 58.000 -0.515 0.000 1.305 284 F CB -0.119 38.789 39.000 -0.153 0.000 1.054 284 F HN 0.269 nan 8.300 nan 0.000 0.565 285 Q N 0.174 119.953 119.800 -0.036 0.000 2.226 285 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 285 Q C 0.769 176.799 176.000 0.050 0.000 0.975 285 Q CA 1.309 57.114 55.803 0.003 0.000 0.866 285 Q CB -0.336 28.493 28.738 0.152 0.000 0.915 285 Q HN 0.275 nan 8.270 nan 0.000 0.440 286 N N -0.444 118.281 118.700 0.042 0.000 2.270 286 N HA 0.064 4.805 4.740 0.001 0.000 0.198 286 N C -0.843 174.874 175.510 0.345 0.000 1.117 286 N CA 0.178 53.349 53.050 0.202 0.000 0.845 286 N CB 0.340 38.928 38.487 0.168 0.000 0.980 286 N HN 0.201 nan 8.380 nan 0.000 0.486 287 Y N 0.748 121.144 120.300 0.161 0.000 2.376 287 Y HA 0.426 4.977 4.550 0.002 0.000 0.325 287 Y C 0.807 176.766 175.900 0.098 0.000 1.199 287 Y CA -1.128 57.042 58.100 0.117 0.000 1.206 287 Y CB 0.954 39.469 38.460 0.093 0.000 1.229 287 Y HN -0.303 nan 8.280 nan 0.000 0.480 288 T N 2.252 116.938 114.554 0.220 0.000 2.881 288 T HA 0.250 4.601 4.350 0.001 0.000 0.290 288 T C -1.627 173.069 174.700 -0.006 0.000 1.000 288 T CA -0.658 61.432 62.100 -0.016 0.000 0.978 288 T CB 0.862 69.591 68.868 -0.231 0.000 0.997 288 T HN 0.405 nan 8.240 nan 0.000 0.443 289 Y N 3.674 123.888 120.300 -0.144 0.000 2.341 289 Y HA 0.633 5.184 4.550 0.002 0.000 0.340 289 Y C -0.957 174.865 175.900 -0.129 0.000 0.997 289 Y CA -0.880 57.166 58.100 -0.090 0.000 1.149 289 Y CB 0.466 38.883 38.460 -0.071 0.000 1.171 289 Y HN 0.503 nan 8.280 nan 0.000 0.494 290 L N 6.818 127.838 121.223 -0.339 0.000 2.343 290 L HA 0.399 4.740 4.340 0.001 0.000 0.278 290 L C 0.082 176.810 176.870 -0.236 0.000 0.996 290 L CA -0.830 53.867 54.840 -0.237 0.000 0.831 290 L CB 1.624 43.550 42.059 -0.222 0.000 1.232 290 L HN 0.692 nan 8.230 nan 0.000 0.413 291 S N 2.152 117.794 115.700 -0.096 0.000 2.608 291 S HA 0.125 4.596 4.470 0.001 0.000 0.261 291 S C 1.173 175.715 174.600 -0.097 0.000 1.314 291 S CA -0.315 57.837 58.200 -0.081 0.000 0.992 291 S CB 0.880 64.061 63.200 -0.031 0.000 0.935 291 S HN 0.804 nan 8.310 nan 0.000 0.564 292 K N 0.759 121.100 120.400 -0.100 0.000 2.360 292 K HA -0.101 4.220 4.320 0.001 0.000 0.201 292 K C 0.518 177.077 176.600 -0.067 0.000 1.046 292 K CA 1.468 57.702 56.287 -0.088 0.000 0.940 292 K CB -0.505 31.929 32.500 -0.110 0.000 0.748 292 K HN 0.462 nan 8.250 nan 0.000 0.465 293 N N 1.009 119.671 118.700 -0.063 0.000 2.280 293 N HA 0.065 4.806 4.740 0.001 0.000 0.192 293 N C -0.562 174.935 175.510 -0.022 0.000 1.109 293 N CA -0.094 52.929 53.050 -0.045 0.000 0.855 293 N CB 0.509 38.963 38.487 -0.055 0.000 0.974 293 N HN -0.061 nan 8.380 nan 0.000 0.482 294 V N 2.525 122.422 119.914 -0.029 0.000 2.625 294 V HA -0.067 4.054 4.120 0.001 0.000 0.305 294 V C 0.880 177.006 176.094 0.053 0.000 1.055 294 V CA -0.220 62.076 62.300 -0.008 0.000 1.209 294 V CB -0.078 31.692 31.823 -0.088 0.000 0.877 294 V HN 0.064 nan 8.190 nan 0.000 0.489 295 V N 2.647 122.634 119.914 0.121 0.000 2.732 295 V HA 0.314 4.435 4.120 0.001 0.000 0.297 295 V C 1.148 177.376 176.094 0.224 0.000 1.060 295 V CA -0.196 62.188 62.300 0.140 0.000 1.038 295 V CB 1.170 33.067 31.823 0.123 0.000 1.003 295 V HN 0.879 nan 8.190 nan 0.000 0.481 296 D N 2.336 122.818 120.400 0.136 0.000 2.309 296 D HA -0.190 4.451 4.640 0.001 0.000 0.212 296 D C 1.080 177.409 176.300 0.047 0.000 0.968 296 D CA 1.731 55.805 54.000 0.124 0.000 0.882 296 D CB -0.712 40.124 40.800 0.059 0.000 0.918 296 D HN 0.926 nan 8.370 nan 0.000 0.503 297 N N -0.271 118.441 118.700 0.020 0.000 2.275 297 N HA 0.044 4.785 4.740 0.001 0.000 0.236 297 N C 1.421 176.858 175.510 -0.121 0.000 1.154 297 N CA -0.771 52.218 53.050 -0.102 0.000 0.866 297 N CB -0.310 38.142 38.487 -0.058 0.000 1.093 297 N HN 0.338 nan 8.380 nan 0.000 0.515 298 W N 1.657 122.973 121.300 0.028 0.000 2.313 298 W HA -0.186 4.475 4.660 0.000 0.000 0.293 298 W C 0.584 177.138 176.519 0.059 0.000 1.216 298 W CA 0.934 58.309 57.345 0.050 0.000 1.223 298 W CB -0.587 28.915 29.460 0.069 0.000 1.138 298 W HN 0.222 nan 8.180 nan 0.000 0.535 299 E N 1.713 121.354 120.200 -0.932 0.000 2.085 299 E HA -0.243 4.107 4.350 0.001 0.000 0.194 299 E C 2.079 178.513 176.600 -0.277 0.000 0.994 299 E CA 2.202 58.131 56.400 -0.785 0.000 0.801 299 E CB -0.460 28.643 29.700 -0.996 0.000 0.743 299 E HN 0.528 nan 8.360 nan 0.000 0.453 300 K N 1.020 121.284 120.400 -0.228 0.000 2.243 300 K HA -0.020 4.301 4.320 0.001 0.000 0.201 300 K C 1.929 178.479 176.600 -0.083 0.000 1.051 300 K CA 1.216 57.424 56.287 -0.132 0.000 0.970 300 K CB 0.216 32.646 32.500 -0.117 0.000 0.755 300 K HN 0.183 nan 8.250 nan 0.000 0.465 301 V N -2.143 117.752 119.914 -0.031 0.000 3.605 301 V HA 0.351 4.471 4.120 0.001 0.000 0.284 301 V C 0.116 176.224 176.094 0.024 0.000 1.386 301 V CA -0.755 61.541 62.300 -0.007 0.000 1.053 301 V CB -0.355 31.481 31.823 0.022 0.000 0.857 301 V HN 0.297 nan 8.190 nan 0.000 0.436 302 c N 1.449 120.107 118.600 0.097 0.000 2.614 302 c HA 0.736 5.307 4.570 0.001 0.000 0.320 302 c C -2.601 171.570 174.090 0.135 0.000 1.200 302 c CA -1.210 55.215 56.329 0.159 0.000 1.700 302 c CB 1.830 44.540 42.510 0.333 0.000 2.275 302 c HN 0.350 nan 8.230 nan 0.000 0.492 303 P HA 0.326 nan 4.420 nan 0.000 0.271 303 P C 0.070 177.528 177.300 0.263 0.000 1.218 303 P CA 0.040 63.243 63.100 0.171 0.000 0.780 303 P CB 0.866 32.740 31.700 0.290 0.000 0.901 304 R N 1.246 121.843 120.500 0.162 0.000 4.126 304 R HA 0.175 4.516 4.340 0.001 0.000 0.128 304 R C -0.183 176.076 176.300 -0.069 0.000 0.687 304 R CA -0.049 56.001 56.100 -0.083 0.000 1.049 304 R CB 0.363 30.543 30.300 -0.199 0.000 1.559 304 R HN 0.266 nan 8.270 nan 0.000 0.455 305 K N 2.060 122.461 120.400 0.001 0.000 2.185 305 K HA 0.231 4.552 4.320 0.001 0.000 0.271 305 K C -0.578 176.083 176.600 0.101 0.000 1.013 305 K CA -0.491 55.806 56.287 0.017 0.000 0.943 305 K CB 0.783 33.288 32.500 0.008 0.000 0.998 305 K HN 0.212 nan 8.250 nan 0.000 0.468 306 N N 1.956 120.701 118.700 0.075 0.000 2.503 306 N HA 0.148 4.889 4.740 0.001 0.000 0.267 306 N C -0.329 175.223 175.510 0.070 0.000 1.214 306 N CA -0.113 52.986 53.050 0.082 0.000 0.959 306 N CB 0.738 39.261 38.487 0.060 0.000 1.142 306 N HN 0.282 nan 8.380 nan 0.000 0.455 307 L N 1.878 123.118 121.223 0.029 0.000 2.264 307 L HA 0.282 4.622 4.340 0.001 0.000 0.287 307 L C 0.676 177.555 176.870 0.014 0.000 1.039 307 L CA -0.441 54.416 54.840 0.028 0.000 0.829 307 L CB 0.696 42.737 42.059 -0.030 0.000 1.211 307 L HN 0.359 nan 8.230 nan 0.000 0.427 308 Q N 3.340 123.168 119.800 0.047 0.000 2.340 308 Q HA 0.114 4.454 4.340 0.001 0.000 0.249 308 Q C 0.208 176.235 176.000 0.044 0.000 0.957 308 Q CA -0.090 55.743 55.803 0.050 0.000 0.882 308 Q CB 0.568 29.337 28.738 0.053 0.000 1.235 308 Q HN 0.559 nan 8.270 nan 0.000 0.439 309 N N 0.170 118.900 118.700 0.050 0.000 2.754 309 N HA -0.224 4.517 4.740 0.001 0.000 0.248 309 N C -1.676 173.856 175.510 0.037 0.000 1.093 309 N CA 1.154 54.234 53.050 0.050 0.000 0.699 309 N CB -1.388 37.126 38.487 0.044 0.000 1.016 309 N HN 0.559 nan 8.380 nan 0.000 0.552 310 A N -0.115 122.714 122.820 0.015 0.000 2.520 310 A HA 0.685 5.005 4.320 0.001 0.000 0.298 310 A C -0.511 177.002 177.584 -0.118 0.000 1.051 310 A CA -0.775 51.225 52.037 -0.063 0.000 0.690 310 A CB 2.150 21.088 19.000 -0.102 0.000 1.281 310 A HN 0.161 nan 8.150 nan 0.000 0.402 311 K N 2.301 122.580 120.400 -0.201 0.000 2.376 311 K HA 0.594 4.915 4.320 0.001 0.000 0.257 311 K C -1.296 175.140 176.600 -0.274 0.000 0.939 311 K CA -0.545 55.563 56.287 -0.298 0.000 0.809 311 K CB 0.853 33.056 32.500 -0.493 0.000 1.121 311 K HN 0.602 nan 8.250 nan 0.000 0.425 312 F N 1.790 121.649 119.950 -0.153 0.000 2.602 312 F HA 0.165 4.693 4.527 0.001 0.000 0.367 312 F C 1.386 176.988 175.800 -0.330 0.000 1.126 312 F CA 0.738 58.622 58.000 -0.193 0.000 1.321 312 F CB 0.862 39.880 39.000 0.031 0.000 1.094 312 F HN 0.689 nan 8.300 nan 0.000 0.594 313 G N 2.805 111.538 108.800 -0.112 0.000 2.921 313 G HA2 0.695 4.656 3.960 0.001 0.000 0.291 313 G HA3 0.695 4.656 3.960 0.001 0.000 0.291 313 G C -1.890 172.893 174.900 -0.196 0.000 1.370 313 G CA -0.937 44.030 45.100 -0.222 0.000 0.847 313 G HN 0.475 nan 8.290 nan 0.000 0.532 314 L N 0.466 121.587 121.223 -0.169 0.000 2.362 314 L HA 0.401 4.742 4.340 0.001 0.000 0.275 314 L C -0.670 176.201 176.870 0.001 0.000 0.998 314 L CA -0.777 54.008 54.840 -0.092 0.000 0.820 314 L CB 2.406 44.381 42.059 -0.139 0.000 1.270 314 L HN 0.577 nan 8.230 nan 0.000 0.415 315 W N 5.394 126.636 121.300 -0.096 0.000 2.419 315 W HA 0.437 5.098 4.660 0.001 0.000 0.312 315 W C -1.510 174.989 176.519 -0.033 0.000 1.323 315 W CA -0.198 57.122 57.345 -0.041 0.000 1.293 315 W CB 1.231 30.707 29.460 0.027 0.000 1.324 315 W HN 0.151 nan 8.180 nan 0.000 0.512 316 V N 6.588 126.248 119.914 -0.425 0.000 2.488 316 V HA 0.016 4.137 4.120 0.001 0.000 0.293 316 V C -0.136 175.696 176.094 -0.436 0.000 1.027 316 V CA -0.681 61.437 62.300 -0.304 0.000 0.862 316 V CB 1.332 33.029 31.823 -0.210 0.000 1.008 316 V HN 0.635 nan 8.190 nan 0.000 0.428 317 D N 4.353 124.579 120.400 -0.290 0.000 2.705 317 D HA -0.115 4.525 4.640 0.001 0.000 0.240 317 D C 1.170 177.289 176.300 -0.302 0.000 1.137 317 D CA 1.972 55.848 54.000 -0.207 0.000 0.677 317 D CB -0.876 39.833 40.800 -0.152 0.000 1.049 317 D HN 1.563 nan 8.370 nan 0.000 0.427 318 G N -0.204 108.354 108.800 -0.404 0.000 2.160 318 G HA2 -0.336 3.624 3.960 0.001 0.000 0.251 318 G HA3 -0.336 3.624 3.960 0.001 0.000 0.251 318 G C 0.058 174.465 174.900 -0.822 0.000 1.008 318 G CA 0.230 45.146 45.100 -0.306 0.000 0.724 318 G HN 0.619 nan 8.290 nan 0.000 0.514 319 N N -1.249 116.580 118.700 -1.452 0.000 2.264 319 N HA 0.367 5.108 4.740 0.001 0.000 0.288 319 N C -0.732 174.158 175.510 -1.033 0.000 1.094 319 N CA -0.141 52.279 53.050 -1.051 0.000 0.817 319 N CB 1.927 40.122 38.487 -0.487 0.000 1.604 319 N HN 0.181 nan 8.380 nan 0.000 0.473 320 c N 2.290 120.630 118.600 -0.433 0.000 2.349 320 c HA 0.357 4.928 4.570 0.001 0.000 0.348 320 c C 0.472 174.453 174.090 -0.181 0.000 1.223 320 c CA -0.085 56.171 56.329 -0.121 0.000 1.746 320 c CB -1.199 41.334 42.510 0.039 0.000 2.360 320 c HN 0.619 nan 8.230 nan 0.000 0.533 321 E N 3.342 123.423 120.200 -0.198 0.000 2.227 321 E HA 0.365 4.716 4.350 0.001 0.000 0.268 321 E C -0.322 176.157 176.600 -0.202 0.000 0.990 321 E CA -0.392 55.890 56.400 -0.196 0.000 0.856 321 E CB 0.851 30.430 29.700 -0.201 0.000 1.159 321 E HN 0.634 nan 8.360 nan 0.000 0.401 322 D N 1.827 122.105 120.400 -0.204 0.000 2.423 322 D HA 0.044 4.684 4.640 0.001 0.000 0.238 322 D C 0.164 176.298 176.300 -0.278 0.000 1.142 322 D CA 0.035 53.891 54.000 -0.239 0.000 0.884 322 D CB 0.489 41.166 40.800 -0.205 0.000 1.199 322 D HN 0.340 nan 8.370 nan 0.000 0.438 323 I N 3.849 124.199 120.570 -0.367 0.000 2.662 323 I HA -0.043 4.128 4.170 0.001 0.000 0.285 323 I C -1.081 174.839 176.117 -0.328 0.000 1.161 323 I CA -1.218 59.821 61.300 -0.434 0.000 1.415 323 I CB 0.062 37.599 38.000 -0.773 0.000 1.385 323 I HN 0.181 nan 8.210 nan 0.000 0.552 324 P HA -0.111 nan 4.420 nan 0.000 0.215 324 P C 0.047 177.048 177.300 -0.499 0.000 1.157 324 P CA 1.638 64.449 63.100 -0.483 0.000 0.868 324 P CB 0.159 31.448 31.700 -0.685 0.000 0.788 325 H N -0.949 118.104 119.070 -0.029 0.000 2.708 325 H HA 0.421 4.978 4.556 0.001 0.000 0.320 325 H C -0.237 175.157 175.328 0.111 0.000 0.991 325 H CA -0.978 55.094 56.048 0.040 0.000 1.243 325 H CB 1.416 31.217 29.762 0.065 0.000 1.446 325 H HN -0.127 nan 8.280 nan 0.000 0.502 326 V N 1.038 121.082 119.914 0.216 0.000 2.864 326 V HA 0.559 4.680 4.120 0.001 0.000 0.314 326 V C -0.137 176.081 176.094 0.207 0.000 1.073 326 V CA -1.074 61.388 62.300 0.269 0.000 0.956 326 V CB 2.487 34.441 31.823 0.218 0.000 1.023 326 V HN 0.480 nan 8.190 nan 0.000 0.435 327 N N 2.347 121.183 118.700 0.227 0.000 2.408 327 N HA 0.404 5.144 4.740 0.001 0.000 0.280 327 N C -0.801 174.602 175.510 -0.178 0.000 1.002 327 N CA -0.258 52.784 53.050 -0.013 0.000 0.907 327 N CB 2.047 40.557 38.487 0.037 0.000 1.161 327 N HN 0.984 nan 8.380 nan 0.000 0.488 328 E N 2.239 122.202 120.200 -0.395 0.000 2.191 328 E HA 0.454 4.804 4.350 0.001 0.000 0.278 328 E C -1.194 175.012 176.600 -0.656 0.000 0.972 328 E CA -0.353 55.871 56.400 -0.294 0.000 0.804 328 E CB 0.734 30.373 29.700 -0.102 0.000 1.110 328 E HN 0.304 nan 8.360 nan 0.000 0.394 329 F N 3.187 123.202 119.950 0.108 0.000 2.588 329 F HA 0.395 4.922 4.527 0.001 0.000 0.310 329 F C -2.219 173.643 175.800 0.102 0.000 1.082 329 F CA -2.385 55.667 58.000 0.086 0.000 0.929 329 F CB 1.773 40.820 39.000 0.078 0.000 1.254 329 F HN 0.344 nan 8.300 nan 0.000 0.455 330 P HA 0.348 nan 4.420 nan 0.000 0.268 330 P C -1.295 176.133 177.300 0.213 0.000 1.204 330 P CA -0.093 63.124 63.100 0.195 0.000 0.768 330 P CB 0.759 32.540 31.700 0.135 0.000 0.842 331 A N 3.261 126.221 122.820 0.233 0.000 2.466 331 A HA 0.296 4.616 4.320 0.001 0.000 0.284 331 A C 0.579 178.294 177.584 0.218 0.000 1.049 331 A CA -0.491 51.664 52.037 0.197 0.000 0.760 331 A CB 0.323 19.443 19.000 0.200 0.000 1.274 331 A HN 0.630 nan 8.150 nan 0.000 0.412 332 I N 0.864 121.501 120.570 0.111 0.000 2.493 332 I HA -0.046 4.125 4.170 0.001 0.000 0.254 332 I C 0.380 176.577 176.117 0.132 0.000 1.160 332 I CA 1.876 63.242 61.300 0.111 0.000 1.445 332 I CB 0.040 38.069 38.000 0.048 0.000 1.086 332 I HN 0.837 nan 8.210 nan 0.000 0.433 333 D N -1.994 118.410 120.400 0.006 0.000 2.677 333 D HA 0.044 4.684 4.640 0.001 0.000 0.298 333 D C 0.344 176.331 176.300 -0.522 0.000 1.250 333 D CA -0.656 53.293 54.000 -0.084 0.000 0.888 333 D CB 0.581 41.393 40.800 0.020 0.000 1.397 333 D HN -0.138 nan 8.370 nan 0.000 0.461 334 L N -0.100 120.879 121.223 -0.406 0.000 2.079 334 L HA 0.097 4.437 4.340 0.001 0.000 0.210 334 L C 1.932 178.676 176.870 -0.209 0.000 1.081 334 L CA 1.585 56.163 54.840 -0.436 0.000 0.752 334 L CB -0.856 41.140 42.059 -0.104 0.000 0.896 334 L HN 0.578 nan 8.230 nan 0.000 0.433 335 F N 0.013 119.852 119.950 -0.186 0.000 2.095 335 F HA -0.242 4.285 4.527 0.001 0.000 0.298 335 F C 2.454 178.164 175.800 -0.150 0.000 1.104 335 F CA 1.576 59.495 58.000 -0.135 0.000 1.232 335 F CB 0.069 39.006 39.000 -0.106 0.000 0.987 335 F HN 0.144 nan 8.300 nan 0.000 0.475 336 E N -0.425 119.845 120.200 0.116 0.000 2.077 336 E HA -0.261 4.090 4.350 0.001 0.000 0.193 336 E C 2.376 178.962 176.600 -0.024 0.000 0.989 336 E CA 1.223 57.642 56.400 0.032 0.000 0.800 336 E CB -1.240 28.452 29.700 -0.015 0.000 0.746 336 E HN 0.506 nan 8.360 nan 0.000 0.452 337 c N 1.889 120.401 118.600 -0.147 0.000 2.413 337 c HA -0.131 4.439 4.570 0.001 0.000 0.277 337 c C 2.582 176.663 174.090 -0.015 0.000 1.228 337 c CA 1.278 57.555 56.329 -0.086 0.000 1.731 337 c CB -1.241 41.142 42.510 -0.213 0.000 2.042 337 c HN 0.475 nan 8.230 nan 0.000 0.468 338 N N 0.256 118.923 118.700 -0.055 0.000 2.104 338 N HA -0.176 4.565 4.740 0.001 0.000 0.190 338 N C 1.832 177.344 175.510 0.004 0.000 1.024 338 N CA 1.536 54.560 53.050 -0.042 0.000 0.853 338 N CB -0.333 38.059 38.487 -0.159 0.000 1.008 338 N HN 0.628 nan 8.380 nan 0.000 0.424 339 K N 0.500 120.916 120.400 0.026 0.000 2.063 339 K HA -0.098 4.222 4.320 0.001 0.000 0.208 339 K C 2.270 178.922 176.600 0.087 0.000 1.048 339 K CA 0.984 57.320 56.287 0.080 0.000 0.928 339 K CB -0.135 32.426 32.500 0.101 0.000 0.713 339 K HN 0.232 nan 8.250 nan 0.000 0.442 340 L N 0.504 121.737 121.223 0.017 0.000 2.056 340 L HA -0.182 4.159 4.340 0.001 0.000 0.207 340 L C 2.385 179.226 176.870 -0.049 0.000 1.078 340 L CA 0.804 55.605 54.840 -0.066 0.000 0.749 340 L CB -0.502 41.477 42.059 -0.133 0.000 0.901 340 L HN -0.021 nan 8.230 nan 0.000 0.433 341 V N -0.251 119.676 119.914 0.023 0.000 2.287 341 V HA -0.336 3.785 4.120 0.001 0.000 0.248 341 V C 2.289 178.394 176.094 0.019 0.000 1.053 341 V CA 2.092 64.413 62.300 0.035 0.000 1.027 341 V CB -0.651 31.210 31.823 0.063 0.000 0.646 341 V HN 0.342 nan 8.190 nan 0.000 0.447 342 F N 1.277 121.174 119.950 -0.087 0.000 2.091 342 F HA -0.209 4.318 4.527 0.001 0.000 0.299 342 F C 2.534 178.274 175.800 -0.099 0.000 1.103 342 F CA 2.090 60.030 58.000 -0.101 0.000 1.228 342 F CB -0.291 38.654 39.000 -0.090 0.000 0.984 342 F HN 0.170 nan 8.300 nan 0.000 0.477 343 E N 0.322 120.492 120.200 -0.049 0.000 2.153 343 E HA -0.176 4.175 4.350 0.001 0.000 0.194 343 E C 2.212 178.683 176.600 -0.215 0.000 0.988 343 E CA 1.372 57.673 56.400 -0.165 0.000 0.811 343 E CB -0.420 29.235 29.700 -0.075 0.000 0.746 343 E HN 0.482 nan 8.360 nan 0.000 0.466 344 L N 1.408 122.530 121.223 -0.169 0.000 2.592 344 L HA 0.039 4.380 4.340 0.001 0.000 0.227 344 L C 1.345 178.173 176.870 -0.070 0.000 1.127 344 L CA -0.288 54.474 54.840 -0.130 0.000 0.884 344 L CB -0.065 41.916 42.059 -0.129 0.000 1.065 344 L HN -0.037 nan 8.230 nan 0.000 0.457 345 S N 0.422 116.021 115.700 -0.168 0.000 2.617 345 S HA 0.472 4.942 4.470 0.001 0.000 0.259 345 S C 0.633 175.126 174.600 -0.177 0.000 1.301 345 S CA -0.465 57.624 58.200 -0.185 0.000 0.984 345 S CB 1.090 64.125 63.200 -0.275 0.000 0.954 345 S HN 0.148 nan 8.310 nan 0.000 0.572 346 A N 0.952 123.675 122.820 -0.163 0.000 2.584 346 A HA 0.411 4.731 4.320 0.001 0.000 0.239 346 A C 0.486 177.990 177.584 -0.134 0.000 1.043 346 A CA 0.341 52.313 52.037 -0.108 0.000 0.756 346 A CB -0.753 18.199 19.000 -0.080 0.000 0.963 346 A HN 1.159 nan 8.150 nan 0.000 0.511 347 S N 0.901 116.540 115.700 -0.102 0.000 2.571 347 S HA 0.481 4.951 4.470 0.001 0.000 0.284 347 S C -0.471 174.084 174.600 -0.075 0.000 1.128 347 S CA -0.760 57.370 58.200 -0.117 0.000 0.970 347 S CB 1.133 64.253 63.200 -0.134 0.000 1.039 347 S HN 0.594 nan 8.310 nan 0.000 0.485 348 D N 2.350 122.705 120.400 -0.075 0.000 2.342 348 D HA 0.117 4.758 4.640 0.001 0.000 0.221 348 D C 0.399 176.674 176.300 -0.041 0.000 1.101 348 D CA 0.143 54.116 54.000 -0.045 0.000 0.837 348 D CB 0.242 41.010 40.800 -0.053 0.000 0.938 348 D HN 0.508 nan 8.370 nan 0.000 0.508 349 Q N 1.887 121.642 119.800 -0.074 0.000 2.364 349 Q HA 0.174 4.515 4.340 0.001 0.000 0.267 349 Q C -2.435 173.494 176.000 -0.118 0.000 0.999 349 Q CA -1.314 54.425 55.803 -0.106 0.000 0.886 349 Q CB 0.786 29.455 28.738 -0.115 0.000 1.243 349 Q HN -0.091 nan 8.270 nan 0.000 0.415 350 P HA 0.024 nan 4.420 nan 0.000 0.268 350 P C -0.787 176.428 177.300 -0.141 0.000 1.204 350 P CA 0.163 63.074 63.100 -0.315 0.000 0.768 350 P CB 0.662 32.021 31.700 -0.568 0.000 0.842 351 K N 1.647 122.020 120.400 -0.045 0.000 2.418 351 K HA -0.033 4.287 4.320 0.001 0.000 0.195 351 K C 1.815 178.391 176.600 -0.040 0.000 1.035 351 K CA 0.636 56.906 56.287 -0.028 0.000 1.003 351 K CB -0.263 32.245 32.500 0.014 0.000 0.793 351 K HN 0.509 nan 8.250 nan 0.000 0.494 352 Q N 0.575 120.339 119.800 -0.061 0.000 2.185 352 Q HA -0.029 4.312 4.340 0.001 0.000 0.179 352 Q C 0.177 176.120 176.000 -0.096 0.000 0.810 352 Q CA 0.673 56.432 55.803 -0.072 0.000 1.021 352 Q CB -2.026 26.647 28.738 -0.109 0.000 1.244 352 Q HN 0.556 nan 8.270 nan 0.000 0.404 353 Y N 0.734 120.987 120.300 -0.078 0.000 2.754 353 Y HA 0.405 4.956 4.550 0.001 0.000 0.349 353 Y C 0.426 176.291 175.900 -0.057 0.000 1.179 353 Y CA 0.170 58.229 58.100 -0.069 0.000 1.538 353 Y CB -0.546 37.877 38.460 -0.060 0.000 1.200 353 Y HN 0.699 nan 8.280 nan 0.000 0.522 354 E N 1.924 122.088 120.200 -0.061 0.000 2.493 354 E HA 0.551 4.902 4.350 0.001 0.000 0.243 354 E C 1.509 178.073 176.600 -0.060 0.000 0.875 354 E CA -0.051 56.311 56.400 -0.063 0.000 0.872 354 E CB 0.407 30.063 29.700 -0.073 0.000 1.476 354 E HN 0.698 nan 8.360 nan 0.000 0.394 355 Q N 0.684 120.423 119.800 -0.102 0.000 1.565 355 Q HA -0.084 4.257 4.340 0.001 0.000 0.499 355 Q C 0.637 176.621 176.000 -0.027 0.000 0.982 355 Q CA 1.766 57.484 55.803 -0.142 0.000 0.894 355 Q CB -1.353 27.167 28.738 -0.363 0.000 0.939 355 Q HN 0.500 nan 8.270 nan 0.000 0.381 356 H N -1.169 117.895 119.070 -0.009 0.000 2.508 356 H HA 0.525 5.081 4.556 0.001 0.000 0.358 356 H C -0.529 174.794 175.328 -0.008 0.000 1.212 356 H CA -1.422 54.623 56.048 -0.006 0.000 1.356 356 H CB 0.530 30.294 29.762 0.002 0.000 1.525 356 H HN 0.444 nan 8.280 nan 0.000 0.578 357 L N 2.425 123.725 121.223 0.128 0.000 2.385 357 L HA 0.140 4.481 4.340 0.001 0.000 0.285 357 L C 0.532 177.441 176.870 0.064 0.000 1.125 357 L CA -0.155 54.720 54.840 0.058 0.000 0.890 357 L CB -0.594 41.477 42.059 0.019 0.000 1.251 357 L HN 0.776 nan 8.230 nan 0.000 0.445 358 T N -0.591 114.009 114.554 0.077 0.000 2.847 358 T HA 0.239 4.589 4.350 0.001 0.000 0.279 358 T C 0.880 175.650 174.700 0.115 0.000 0.984 358 T CA -0.578 61.587 62.100 0.109 0.000 0.988 358 T CB 0.909 69.862 68.868 0.143 0.000 1.040 358 T HN 0.499 nan 8.240 nan 0.000 0.528 359 D N -0.511 119.974 120.400 0.143 0.000 2.123 359 D HA -0.097 4.544 4.640 0.001 0.000 0.196 359 D C 1.451 177.895 176.300 0.239 0.000 0.992 359 D CA 1.288 55.380 54.000 0.154 0.000 0.833 359 D CB -0.451 40.433 40.800 0.140 0.000 0.954 359 D HN 0.647 nan 8.370 nan 0.000 0.455 360 Y N 1.961 122.339 120.300 0.130 0.000 2.181 360 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 360 Y C 1.992 177.949 175.900 0.095 0.000 1.146 360 Y CA 1.252 59.433 58.100 0.135 0.000 1.164 360 Y CB -0.122 38.449 38.460 0.185 0.000 0.982 360 Y HN -0.119 nan 8.280 nan 0.000 0.515 361 E N 0.518 120.732 120.200 0.023 0.000 2.077 361 E HA -0.180 4.171 4.350 0.001 0.000 0.193 361 E C 2.134 178.747 176.600 0.021 0.000 0.989 361 E CA 1.266 57.611 56.400 -0.092 0.000 0.800 361 E CB -0.254 29.421 29.700 -0.042 0.000 0.746 361 E HN 0.528 nan 8.360 nan 0.000 0.452 362 K N 0.378 120.849 120.400 0.118 0.000 2.063 362 K HA -0.091 4.229 4.320 0.001 0.000 0.208 362 K C 2.338 179.153 176.600 0.358 0.000 1.048 362 K CA 1.098 57.548 56.287 0.273 0.000 0.928 362 K CB -0.248 32.315 32.500 0.105 0.000 0.713 362 K HN 0.113 nan 8.250 nan 0.000 0.442 363 I N 1.326 122.048 120.570 0.254 0.000 2.286 363 I HA -0.273 3.898 4.170 0.001 0.000 0.248 363 I C 1.987 178.188 176.117 0.139 0.000 1.115 363 I CA 1.346 62.803 61.300 0.262 0.000 1.392 363 I CB -0.149 38.002 38.000 0.252 0.000 1.065 363 I HN 0.089 nan 8.210 nan 0.000 0.418 364 K N 0.582 120.974 120.400 -0.014 0.000 2.280 364 K HA -0.141 4.180 4.320 0.001 0.000 0.202 364 K C 1.592 178.118 176.600 -0.123 0.000 1.047 364 K CA 1.011 57.197 56.287 -0.168 0.000 0.942 364 K CB -0.055 32.174 32.500 -0.452 0.000 0.739 364 K HN 0.394 nan 8.250 nan 0.000 0.457 365 E N -0.692 119.504 120.200 -0.006 0.000 2.479 365 E HA 0.027 4.377 4.350 0.001 0.000 0.193 365 E C 0.723 177.292 176.600 -0.051 0.000 1.049 365 E CA 0.352 56.747 56.400 -0.009 0.000 0.870 365 E CB 0.616 30.377 29.700 0.102 0.000 0.944 365 E HN 0.473 nan 8.360 nan 0.000 0.492 366 G N 1.083 109.901 108.800 0.029 0.000 2.163 366 G HA2 -0.246 3.715 3.960 0.001 0.000 0.213 366 G HA3 -0.246 3.715 3.960 0.001 0.000 0.213 366 G C 0.011 174.911 174.900 -0.001 0.000 0.991 366 G CA -0.455 44.660 45.100 0.026 0.000 0.653 366 G HN 0.159 nan 8.290 nan 0.000 0.518 367 F N 0.235 120.271 119.950 0.144 0.000 2.410 367 F HA 0.570 5.098 4.527 0.001 0.000 0.334 367 F C 1.522 177.338 175.800 0.026 0.000 1.134 367 F CA 0.888 58.934 58.000 0.078 0.000 1.227 367 F CB 1.299 40.350 39.000 0.085 0.000 1.194 367 F HN 0.045 nan 8.300 nan 0.000 0.571 368 K N 0.203 120.616 120.400 0.021 0.000 2.556 368 K HA 0.199 4.520 4.320 0.001 0.000 0.201 368 K C -0.315 176.088 176.600 -0.327 0.000 1.423 368 K CA 0.033 56.023 56.287 -0.494 0.000 1.010 368 K CB 0.479 32.449 32.500 -0.885 0.000 1.409 368 K HN 0.559 nan 8.250 nan 0.000 0.538 369 N N 1.612 120.212 118.700 -0.166 0.000 2.292 369 N HA 0.209 4.949 4.740 0.001 0.000 0.303 369 N C -1.617 173.878 175.510 -0.025 0.000 1.140 369 N CA -0.514 52.479 53.050 -0.095 0.000 0.788 369 N CB 2.002 40.434 38.487 -0.092 0.000 1.361 369 N HN 0.098 nan 8.380 nan 0.000 0.489 370 K N -1.449 118.938 120.400 -0.021 0.000 2.764 370 K HA 0.353 4.673 4.320 0.001 0.000 0.239 370 K C -0.248 176.336 176.600 -0.027 0.000 1.048 370 K CA -0.575 55.690 56.287 -0.036 0.000 1.057 370 K CB -0.278 32.194 32.500 -0.048 0.000 1.251 370 K HN 0.636 nan 8.250 nan 0.000 0.524 371 N N 2.185 120.868 118.700 -0.027 0.000 2.696 371 N HA -0.053 4.687 4.740 0.001 0.000 0.256 371 N C 0.772 176.267 175.510 -0.025 0.000 1.031 371 N CA 1.068 54.097 53.050 -0.034 0.000 0.730 371 N CB -1.955 36.505 38.487 -0.045 0.000 0.894 371 N HN 2.095 nan 8.380 nan 0.000 0.544 372 A N -3.271 119.539 122.820 -0.017 0.000 3.300 372 A HA 0.390 4.711 4.320 0.001 0.000 0.234 372 A C 0.952 178.532 177.584 -0.007 0.000 1.310 372 A CA 1.695 53.724 52.037 -0.015 0.000 1.123 372 A CB -1.954 17.034 19.000 -0.020 0.000 1.143 372 A HN 2.812 nan 8.150 nan 0.000 0.853 373 S N -1.356 114.342 115.700 -0.003 0.000 2.615 373 S HA 0.847 5.318 4.470 0.001 0.000 0.269 373 S C -0.371 174.232 174.600 0.005 0.000 1.161 373 S CA -0.796 57.407 58.200 0.004 0.000 0.817 373 S CB 0.934 64.138 63.200 0.007 0.000 1.131 373 S HN 0.815 nan 8.310 nan 0.000 0.467 374 M N 1.564 121.175 119.600 0.019 0.000 2.241 374 M HA 0.408 4.889 4.480 0.001 0.000 0.335 374 M C -0.101 176.251 176.300 0.086 0.000 1.122 374 M CA -0.219 55.102 55.300 0.035 0.000 1.164 374 M CB -0.310 32.351 32.600 0.101 0.000 1.459 374 M HN 0.672 nan 8.290 nan 0.000 0.461 375 I N 2.385 123.037 120.570 0.136 0.000 2.496 375 I HA 0.159 4.330 4.170 0.001 0.000 0.285 375 I C 0.432 176.688 176.117 0.232 0.000 1.080 375 I CA 0.135 61.542 61.300 0.179 0.000 1.404 375 I CB 0.338 38.465 38.000 0.211 0.000 1.403 375 I HN 0.514 nan 8.210 nan 0.000 0.539 376 K N 3.894 124.372 120.400 0.130 0.000 2.443 376 K HA 0.705 5.025 4.320 0.001 0.000 0.251 376 K C -1.096 175.533 176.600 0.049 0.000 0.972 376 K CA -0.853 55.476 56.287 0.070 0.000 0.833 376 K CB 2.417 34.937 32.500 0.033 0.000 1.317 376 K HN 0.513 nan 8.250 nan 0.000 0.441 377 S N -0.164 115.534 115.700 -0.002 0.000 2.562 377 S HA 0.426 4.896 4.470 0.001 0.000 0.274 377 S C -0.118 174.371 174.600 -0.185 0.000 1.160 377 S CA -0.318 57.854 58.200 -0.047 0.000 0.933 377 S CB 1.580 64.830 63.200 0.083 0.000 1.100 377 S HN 0.708 nan 8.310 nan 0.000 0.468 378 A N 3.450 126.053 122.820 -0.362 0.000 2.067 378 A HA 0.171 4.492 4.320 0.001 0.000 0.219 378 A C 1.149 178.419 177.584 -0.522 0.000 1.158 378 A CA 1.061 52.816 52.037 -0.470 0.000 0.661 378 A CB -0.669 17.958 19.000 -0.622 0.000 0.801 378 A HN 0.811 nan 8.150 nan 0.000 0.452 379 F N -0.343 119.412 119.950 -0.325 0.000 2.710 379 F HA 0.208 4.736 4.527 0.001 0.000 0.298 379 F C 0.742 176.163 175.800 -0.632 0.000 1.137 379 F CA -0.125 57.553 58.000 -0.536 0.000 1.444 379 F CB -0.107 38.413 39.000 -0.799 0.000 1.111 379 F HN -0.008 nan 8.300 nan 0.000 0.580 380 L N 3.095 124.133 121.223 -0.308 0.000 2.534 380 L HA 0.097 4.438 4.340 0.001 0.000 0.271 380 L C -1.978 174.887 176.870 -0.009 0.000 1.178 380 L CA -1.785 53.024 54.840 -0.051 0.000 0.907 380 L CB 0.167 42.248 42.059 0.037 0.000 1.164 380 L HN -0.181 nan 8.230 nan 0.000 0.482 381 P HA 0.258 nan 4.420 nan 0.000 0.275 381 P C -0.517 176.799 177.300 0.027 0.000 1.228 381 P CA -0.258 62.868 63.100 0.043 0.000 0.786 381 P CB 1.192 32.936 31.700 0.074 0.000 0.927 389 R N 0.263 120.622 120.500 -0.235 0.000 2.148 389 R HA -0.064 4.277 4.340 0.001 0.000 0.227 389 R C 0.639 176.679 176.300 -0.434 0.000 1.103 389 R CA 1.119 56.986 56.100 -0.389 0.000 0.983 389 R CB -0.559 29.392 30.300 -0.581 0.000 0.874 389 R HN 0.300 nan 8.270 nan 0.000 0.451 390 Y N 1.089 121.370 120.300 -0.032 0.000 2.607 390 Y HA 0.373 4.923 4.550 0.001 0.000 0.266 390 Y C -0.087 175.753 175.900 -0.100 0.000 1.178 390 Y CA -0.723 57.342 58.100 -0.058 0.000 1.226 390 Y CB 0.632 39.058 38.460 -0.057 0.000 1.144 390 Y HN -0.159 nan 8.280 nan 0.000 0.528 391 K N 0.604 120.960 120.400 -0.072 0.000 2.240 391 K HA 0.194 4.515 4.320 0.001 0.000 0.271 391 K C 0.883 177.312 176.600 -0.285 0.000 1.018 391 K CA -0.076 56.048 56.287 -0.272 0.000 0.874 391 K CB 1.554 33.720 32.500 -0.557 0.000 1.098 391 K HN 0.133 nan 8.250 nan 0.000 0.458 392 S N 2.039 117.616 115.700 -0.205 0.000 2.436 392 S HA -0.134 4.337 4.470 0.001 0.000 0.228 392 S C 0.702 175.296 174.600 -0.012 0.000 1.014 392 S CA 0.421 58.573 58.200 -0.080 0.000 0.950 392 S CB -0.309 62.863 63.200 -0.046 0.000 0.784 392 S HN 0.795 nan 8.310 nan 0.000 0.504 393 H N 1.062 120.135 119.070 0.004 0.000 2.884 393 H HA -0.186 4.370 4.556 0.001 0.000 0.289 393 H C 1.341 176.680 175.328 0.017 0.000 1.142 393 H CA 1.035 57.084 56.048 0.001 0.000 1.158 393 H CB -1.939 27.826 29.762 0.005 0.000 1.325 393 H HN 0.978 nan 8.280 nan 0.000 0.366 394 G N -0.421 108.428 108.800 0.082 0.000 2.176 394 G HA2 -0.282 3.679 3.960 0.001 0.000 0.232 394 G HA3 -0.282 3.679 3.960 0.001 0.000 0.232 394 G C 0.228 175.158 174.900 0.050 0.000 0.986 394 G CA 0.272 45.422 45.100 0.083 0.000 0.643 394 G HN 0.445 nan 8.290 nan 0.000 0.522 395 K N 0.825 121.264 120.400 0.066 0.000 2.339 395 K HA 0.553 4.873 4.320 0.001 0.000 0.286 395 K C 0.675 177.284 176.600 0.016 0.000 1.050 395 K CA 0.601 56.928 56.287 0.066 0.000 0.956 395 K CB 1.193 33.741 32.500 0.080 0.000 0.990 395 K HN 0.819 nan 8.250 nan 0.000 0.475 396 G N 1.593 110.389 108.800 -0.007 0.000 2.320 396 G HA2 0.062 4.023 3.960 0.001 0.000 0.296 396 G HA3 0.062 4.023 3.960 0.001 0.000 0.296 396 G C -1.839 173.017 174.900 -0.074 0.000 1.306 396 G CA -0.935 44.150 45.100 -0.024 0.000 0.836 396 G HN 0.419 nan 8.290 nan 0.000 0.517 397 Y N 2.091 122.375 120.300 -0.028 0.000 2.570 397 Y HA 0.229 4.780 4.550 0.001 0.000 0.336 397 Y C 1.575 177.365 175.900 -0.184 0.000 1.284 397 Y CA -0.319 57.780 58.100 -0.002 0.000 1.761 397 Y CB 0.246 38.731 38.460 0.042 0.000 1.724 397 Y HN 0.355 nan 8.280 nan 0.000 0.455 398 N N 0.635 119.093 118.700 -0.403 0.000 2.325 398 N HA -0.019 4.722 4.740 0.001 0.000 0.182 398 N C -0.403 174.610 175.510 -0.829 0.000 1.088 398 N CA 0.420 52.959 53.050 -0.851 0.000 0.879 398 N CB 0.404 37.912 38.487 -1.631 0.000 0.983 398 N HN 0.452 nan 8.380 nan 0.000 0.471 399 W N 0.366 121.449 121.300 -0.361 0.000 2.781 399 W HA 0.658 5.319 4.660 0.001 0.000 0.345 399 W C 0.122 176.408 176.519 -0.388 0.000 1.085 399 W CA -1.003 56.044 57.345 -0.495 0.000 1.198 399 W CB 1.702 30.454 29.460 -1.181 0.000 1.423 399 W HN -0.240 nan 8.180 nan 0.000 0.532 400 G N 1.707 110.668 108.800 0.269 0.000 2.682 400 G HA2 0.316 4.277 3.960 0.001 0.000 0.300 400 G HA3 0.316 4.277 3.960 0.001 0.000 0.300 400 G C -1.344 173.887 174.900 0.551 0.000 1.391 400 G CA -0.716 44.623 45.100 0.399 0.000 0.990 400 G HN 0.291 nan 8.290 nan 0.000 0.501 401 N N 0.479 119.528 118.700 0.581 0.000 2.444 401 N HA 0.252 4.993 4.740 0.001 0.000 0.262 401 N C -1.518 174.319 175.510 0.546 0.000 0.974 401 N CA -0.385 52.951 53.050 0.477 0.000 0.933 401 N CB 1.872 40.548 38.487 0.316 0.000 1.137 401 N HN 0.500 nan 8.380 nan 0.000 0.498 402 Y N 2.618 123.116 120.300 0.330 0.000 2.367 402 Y HA 0.252 4.802 4.550 0.001 0.000 0.342 402 Y C 0.039 175.951 175.900 0.020 0.000 0.979 402 Y CA -0.945 57.271 58.100 0.194 0.000 1.161 402 Y CB 0.416 38.948 38.460 0.121 0.000 1.155 402 Y HN 0.368 nan 8.280 nan 0.000 0.503 403 N N 4.082 122.338 118.700 -0.741 0.000 2.415 403 N HA -0.004 4.737 4.740 0.001 0.000 0.246 403 N C 0.814 175.655 175.510 -1.116 0.000 1.078 403 N CA 0.538 52.914 53.050 -1.123 0.000 0.942 403 N CB 1.073 39.020 38.487 -0.901 0.000 1.140 403 N HN 0.871 nan 8.380 nan 0.000 0.501 404 T N 0.313 114.360 114.554 -0.845 0.000 3.072 404 T HA 0.011 4.361 4.350 0.001 0.000 0.266 404 T C 0.936 175.456 174.700 -0.300 0.000 1.127 404 T CA 0.891 62.684 62.100 -0.511 0.000 1.107 404 T CB 0.092 68.852 68.868 -0.179 0.000 0.910 404 T HN 0.514 nan 8.240 nan 0.000 0.513 405 E N 1.246 121.254 120.200 -0.320 0.000 2.276 405 E HA 0.008 4.359 4.350 0.001 0.000 0.193 405 E C 2.004 178.507 176.600 -0.161 0.000 0.983 405 E CA 1.317 57.603 56.400 -0.190 0.000 0.861 405 E CB 0.139 29.740 29.700 -0.165 0.000 0.817 405 E HN 0.796 nan 8.360 nan 0.000 0.485 406 T N -2.555 111.869 114.554 -0.217 0.000 3.010 406 T HA 0.087 4.437 4.350 0.001 0.000 0.257 406 T C 0.234 174.871 174.700 -0.106 0.000 1.020 406 T CA -0.281 61.737 62.100 -0.136 0.000 0.938 406 T CB 0.322 69.116 68.868 -0.124 0.000 1.049 406 T HN -0.143 nan 8.240 nan 0.000 0.522 407 Q N 1.216 120.914 119.800 -0.170 0.000 2.459 407 Q HA -0.099 4.241 4.340 0.001 0.000 0.322 407 Q C -0.953 175.099 176.000 0.087 0.000 1.427 407 Q CA 0.683 56.483 55.803 -0.006 0.000 0.861 407 Q CB -1.361 27.431 28.738 0.090 0.000 1.137 407 Q HN 0.418 nan 8.270 nan 0.000 0.394 408 K N -0.021 120.371 120.400 -0.015 0.000 2.443 408 K HA 0.592 4.913 4.320 0.001 0.000 0.252 408 K C -0.765 175.987 176.600 0.253 0.000 0.933 408 K CA -0.704 55.656 56.287 0.121 0.000 0.792 408 K CB 2.145 34.673 32.500 0.045 0.000 1.185 408 K HN 0.260 nan 8.250 nan 0.000 0.425 409 c N 3.057 121.895 118.600 0.397 0.000 2.264 409 c HA 0.395 4.966 4.570 0.001 0.000 0.324 409 c C -0.390 173.953 174.090 0.422 0.000 1.267 409 c CA -0.368 56.251 56.329 0.483 0.000 1.618 409 c CB -0.580 42.189 42.510 0.431 0.000 2.278 409 c HN 0.729 nan 8.230 nan 0.000 0.499 410 E N 5.908 126.359 120.200 0.418 0.000 2.073 410 E HA 0.480 4.831 4.350 0.001 0.000 0.269 410 E C -0.712 176.193 176.600 0.508 0.000 0.917 410 E CA 0.008 56.642 56.400 0.389 0.000 0.757 410 E CB 1.101 31.004 29.700 0.337 0.000 1.111 410 E HN 0.658 nan 8.360 nan 0.000 0.410 411 I N 4.336 125.210 120.570 0.506 0.000 2.460 411 I HA 0.504 4.675 4.170 0.001 0.000 0.298 411 I C -0.340 176.167 176.117 0.650 0.000 0.989 411 I CA -0.971 60.636 61.300 0.513 0.000 1.173 411 I CB 0.610 38.885 38.000 0.459 0.000 1.338 411 I HN 0.425 nan 8.210 nan 0.000 0.456 412 F N 2.818 123.068 119.950 0.499 0.000 2.685 412 F HA 0.527 5.055 4.527 0.001 0.000 0.315 412 F C -0.187 175.780 175.800 0.278 0.000 1.126 412 F CA -1.015 57.209 58.000 0.374 0.000 0.950 412 F CB 1.081 40.194 39.000 0.188 0.000 1.360 412 F HN 0.429 nan 8.300 nan 0.000 0.469 413 N N 0.244 118.989 118.700 0.074 0.000 2.299 413 N HA 0.209 4.950 4.740 0.001 0.000 0.246 413 N C -1.226 174.345 175.510 0.102 0.000 1.254 413 N CA 0.191 53.163 53.050 -0.130 0.000 0.879 413 N CB 0.582 38.438 38.487 -1.052 0.000 1.214 413 N HN 0.706 nan 8.380 nan 0.000 0.510 414 V N -1.480 118.460 119.914 0.043 0.000 2.604 414 V HA 0.599 4.719 4.120 0.001 0.000 0.305 414 V C 0.111 175.796 176.094 -0.682 0.000 1.043 414 V CA -1.358 60.843 62.300 -0.165 0.000 0.888 414 V CB 1.451 33.229 31.823 -0.075 0.000 0.995 414 V HN 0.246 nan 8.190 nan 0.000 0.429 415 K N 4.412 124.389 120.400 -0.706 0.000 2.448 415 K HA 0.414 4.734 4.320 0.001 0.000 0.278 415 K C -2.428 173.802 176.600 -0.615 0.000 1.009 415 K CA -0.907 54.815 56.287 -0.941 0.000 0.995 415 K CB 0.400 32.718 32.500 -0.305 0.000 0.917 415 K HN 0.618 nan 8.250 nan 0.000 0.481 416 P HA 0.039 nan 4.420 nan 0.000 0.281 416 P C -0.271 176.919 177.300 -0.185 0.000 1.249 416 P CA -0.438 62.412 63.100 -0.416 0.000 0.810 416 P CB 1.384 32.736 31.700 -0.580 0.000 1.008 417 T N -2.298 112.205 114.554 -0.086 0.000 3.170 417 T HA 0.374 4.725 4.350 0.001 0.000 0.288 417 T C 0.476 175.205 174.700 0.048 0.000 0.992 417 T CA -0.224 61.893 62.100 0.028 0.000 0.909 417 T CB -1.263 67.639 68.868 0.057 0.000 1.133 417 T HN 0.736 nan 8.240 nan 0.000 0.530 418 c N -0.173 118.370 118.600 -0.095 0.000 3.259 418 c HA 0.786 5.356 4.570 0.001 0.000 0.344 418 c C -1.632 172.068 174.090 -0.649 0.000 1.401 418 c CA -1.550 54.462 56.329 -0.529 0.000 1.219 418 c CB 0.584 42.856 42.510 -0.396 0.000 1.521 418 c HN 0.389 nan 8.230 nan 0.000 0.455 419 L N 1.229 121.621 121.223 -1.385 0.000 2.346 419 L HA 0.690 5.031 4.340 0.001 0.000 0.274 419 L C -0.612 175.919 176.870 -0.564 0.000 1.007 419 L CA -0.714 53.617 54.840 -0.848 0.000 0.818 419 L CB 1.656 43.184 42.059 -0.885 0.000 1.284 419 L HN 0.630 nan 8.230 nan 0.000 0.424 420 I N 1.755 122.143 120.570 -0.303 0.000 2.377 420 I HA 0.176 4.346 4.170 0.001 0.000 0.293 420 I C 0.390 176.447 176.117 -0.100 0.000 0.987 420 I CA -0.287 60.914 61.300 -0.165 0.000 1.185 420 I CB 1.474 39.369 38.000 -0.175 0.000 1.341 420 I HN 0.611 nan 8.210 nan 0.000 0.455 421 N N 5.862 124.552 118.700 -0.017 0.000 2.406 421 N HA 0.000 4.741 4.740 0.001 0.000 0.269 421 N C -0.735 174.784 175.510 0.015 0.000 1.210 421 N CA 0.018 53.079 53.050 0.019 0.000 0.966 421 N CB 0.182 38.703 38.487 0.057 0.000 1.293 421 N HN 0.511 nan 8.380 nan 0.000 0.491 422 N N 1.619 120.334 118.700 0.025 0.000 2.533 422 N HA 0.015 4.755 4.740 0.001 0.000 0.289 422 N C 0.467 176.038 175.510 0.102 0.000 1.103 422 N CA -0.463 52.630 53.050 0.072 0.000 0.877 422 N CB 1.671 40.219 38.487 0.103 0.000 1.419 422 N HN 0.483 nan 8.380 nan 0.000 0.517 423 S N 1.353 117.094 115.700 0.068 0.000 2.500 423 S HA -0.063 4.408 4.470 0.001 0.000 0.239 423 S C 1.213 175.828 174.600 0.024 0.000 0.989 423 S CA 0.802 59.028 58.200 0.044 0.000 0.951 423 S CB -0.001 63.214 63.200 0.025 0.000 0.759 423 S HN 0.392 nan 8.310 nan 0.000 0.523 424 S N -0.006 115.712 115.700 0.030 0.000 2.558 424 S HA 0.316 4.786 4.470 0.001 0.000 0.217 424 S C -0.386 174.031 174.600 -0.305 0.000 0.975 424 S CA -0.104 58.019 58.200 -0.128 0.000 0.912 424 S CB -0.144 62.952 63.200 -0.173 0.000 0.776 424 S HN 0.631 nan 8.310 nan 0.000 0.526 425 Y N 0.046 120.313 120.300 -0.056 0.000 2.549 425 Y HA 0.632 5.183 4.550 0.001 0.000 0.339 425 Y C -0.166 175.724 175.900 -0.016 0.000 1.053 425 Y CA -1.140 56.930 58.100 -0.051 0.000 1.105 425 Y CB 1.127 39.555 38.460 -0.053 0.000 1.258 425 Y HN -0.076 nan 8.280 nan 0.000 0.478 426 I N 1.861 122.554 120.570 0.205 0.000 2.498 426 I HA 0.601 4.771 4.170 0.001 0.000 0.290 426 I C -0.825 175.355 176.117 0.105 0.000 1.032 426 I CA -1.052 60.332 61.300 0.141 0.000 1.073 426 I CB 1.947 40.057 38.000 0.184 0.000 1.251 426 I HN 0.651 nan 8.210 nan 0.000 0.426 427 A N 4.155 126.915 122.820 -0.100 0.000 2.260 427 A HA 0.728 5.048 4.320 0.001 0.000 0.308 427 A C -0.267 177.227 177.584 -0.150 0.000 1.254 427 A CA -0.298 51.518 52.037 -0.368 0.000 0.874 427 A CB 1.078 19.353 19.000 -1.209 0.000 1.153 427 A HN 0.661 nan 8.150 nan 0.000 0.527 428 T N 0.748 115.382 114.554 0.132 0.000 2.916 428 T HA 0.807 5.157 4.350 0.001 0.000 0.292 428 T C -0.082 174.838 174.700 0.367 0.000 1.064 428 T CA 0.276 62.508 62.100 0.220 0.000 1.011 428 T CB 1.536 70.490 68.868 0.144 0.000 1.152 428 T HN 1.304 nan 8.240 nan 0.000 0.510 429 T N -0.524 114.182 114.554 0.253 0.000 2.865 429 T HA 0.701 5.052 4.350 0.001 0.000 0.294 429 T C 1.400 176.121 174.700 0.035 0.000 1.119 429 T CA -0.091 62.079 62.100 0.117 0.000 1.007 429 T CB 1.102 70.028 68.868 0.097 0.000 1.225 429 T HN 0.643 nan 8.240 nan 0.000 0.515 430 A N 0.535 123.314 122.820 -0.069 0.000 2.019 430 A HA 0.121 4.442 4.320 0.001 0.000 0.219 430 A C 2.182 179.808 177.584 0.070 0.000 1.164 430 A CA 1.239 53.290 52.037 0.023 0.000 0.644 430 A CB -1.075 17.884 19.000 -0.068 0.000 0.805 430 A HN 0.806 nan 8.150 nan 0.000 0.449 431 L N -0.234 120.988 121.223 -0.002 0.000 2.291 431 L HA -0.016 4.324 4.340 0.001 0.000 0.214 431 L C 0.869 177.854 176.870 0.192 0.000 1.120 431 L CA -0.005 54.857 54.840 0.038 0.000 0.799 431 L CB -0.334 41.712 42.059 -0.021 0.000 0.925 431 L HN 0.189 nan 8.230 nan 0.000 0.446 432 S N -1.177 114.618 115.700 0.159 0.000 2.585 432 S HA 0.052 4.523 4.470 0.001 0.000 0.273 432 S C 0.206 174.872 174.600 0.110 0.000 1.339 432 S CA -0.498 57.803 58.200 0.169 0.000 1.028 432 S CB 0.396 63.687 63.200 0.151 0.000 0.906 432 S HN 0.189 nan 8.310 nan 0.000 0.528 433 H N 3.782 122.822 119.070 -0.049 0.000 3.001 433 H HA 0.012 4.569 4.556 0.001 0.000 0.334 433 H C -1.706 173.503 175.328 -0.198 0.000 1.034 433 H CA -0.958 55.024 56.048 -0.109 0.000 1.420 433 H CB 0.883 30.515 29.762 -0.217 0.000 1.405 433 H HN 0.329 nan 8.280 nan 0.000 0.593 434 P HA 0.002 nan 4.420 nan 0.000 0.237 434 P C 0.944 177.952 177.300 -0.487 0.000 1.178 434 P CA 0.899 63.551 63.100 -0.747 0.000 0.766 434 P CB 0.536 31.213 31.700 -1.705 0.000 0.876 435 I N -1.597 118.970 120.570 -0.005 0.000 4.046 435 I HA 0.133 4.304 4.170 0.001 0.000 0.285 435 I C 0.731 176.904 176.117 0.094 0.000 1.183 435 I CA -0.138 61.225 61.300 0.105 0.000 1.337 435 I CB 0.006 38.132 38.000 0.210 0.000 1.478 435 I HN -0.236 nan 8.210 nan 0.000 0.452 436 E N 2.851 123.098 120.200 0.079 0.000 2.465 436 E HA 0.157 4.507 4.350 0.001 0.000 0.260 436 E C -0.686 175.896 176.600 -0.030 0.000 0.980 436 E CA -0.003 56.326 56.400 -0.117 0.000 0.927 436 E CB 1.055 30.529 29.700 -0.377 0.000 0.934 436 E HN 0.134 nan 8.360 nan 0.000 0.459 437 V N 0.406 120.311 119.914 -0.016 0.000 2.864 437 V HA 0.674 4.794 4.120 0.001 0.000 0.314 437 V C -0.268 175.839 176.094 0.022 0.000 1.073 437 V CA -0.822 61.489 62.300 0.018 0.000 0.956 437 V CB 1.788 33.631 31.823 0.035 0.000 1.023 437 V HN 0.855 nan 8.190 nan 0.000 0.435 438 E N 0.000 120.229 120.200 0.048 0.000 2.725 438 E HA 0.000 4.351 4.350 0.001 0.000 0.291 438 E CA 0.000 56.438 56.400 0.064 0.000 0.976 438 E CB 0.000 29.746 29.700 0.077 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440