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 1v0z_1_A DATA FIRST_RESID 88 DATA SEQUENCE RTFLNLTKPL cEVNSWHILS KDNAIRIGED AHILVTREPY LScDPQGcRM DATA SEQUENCE FALSQGTTLR GRHANGTIHD RSPFRALISW EMGQAPSPYN TRVEcIGWSS DATA SEQUENCE TScHDGMSRM SIcMSGPNNN ASAVVWYGGR PITEIPSWAG NILRTQESEc DATA SEQUENCE VcHKGVcPVV MTDGPANNRA ATKIIYFKEG KIQKIEELAG NAQHIEEcSc DATA SEQUENCE YGAGGVIKcI cRDNWKGANR PVITIDPEMM THTSKYLcSK VLTDTSRPND DATA SEQUENCE PTNGNcDAPI TGGSPDPGVK GFAFLDGENS WLGRTISKDS RSGYEMLKVP DATA SEQUENCE NAETDIQSGP ISNQVIVNNQ NWSGYSGAFI DYWANKEcFN PcFYVELIRG DATA SEQUENCE RPKESSVLWT SNSIVALcGS KKRLGSWSWH DGAEIIYFE 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 88 R HA 0.000 nan 4.340 nan 0.000 0.208 88 R C 0.000 176.299 176.300 -0.001 0.000 0.893 88 R CA 0.000 56.113 56.100 0.021 0.000 0.921 88 R CB 0.000 30.305 30.300 0.008 0.000 0.687 89 T N -1.492 113.091 114.554 0.047 0.000 2.883 89 T HA 0.573 4.922 4.350 -0.002 0.000 0.296 89 T C -0.283 174.470 174.700 0.087 0.000 1.117 89 T CA -0.789 61.316 62.100 0.009 0.000 1.006 89 T CB 0.967 69.882 68.868 0.079 0.000 1.191 89 T HN 0.276 nan 8.240 nan 0.000 0.508 90 F N 1.294 121.329 119.950 0.141 0.000 2.578 90 F HA 0.265 4.791 4.527 -0.002 0.000 0.376 90 F C 0.951 176.837 175.800 0.143 0.000 1.085 90 F CA -1.021 57.066 58.000 0.144 0.000 1.260 90 F CB 0.485 39.526 39.000 0.069 0.000 1.095 90 F HN 0.461 nan 8.300 nan 0.000 0.573 91 L N 5.243 126.714 121.223 0.413 0.000 2.490 91 L HA 0.092 4.431 4.340 -0.002 0.000 0.274 91 L C -0.233 176.678 176.870 0.068 0.000 1.201 91 L CA 0.009 54.973 54.840 0.206 0.000 0.869 91 L CB 0.177 42.295 42.059 0.099 0.000 1.123 91 L HN 0.730 nan 8.230 nan 0.000 0.484 92 N N 3.396 122.128 118.700 0.055 0.000 2.381 92 N HA 0.437 5.176 4.740 -0.002 0.000 0.294 92 N C -0.693 175.003 175.510 0.310 0.000 1.216 92 N CA -0.833 52.248 53.050 0.052 0.000 0.803 92 N CB 0.962 39.404 38.487 -0.074 0.000 1.372 92 N HN 0.581 nan 8.380 nan 0.000 0.500 93 L N 0.337 121.896 121.223 0.561 0.000 2.928 93 L HA 0.224 4.562 4.340 -0.002 0.000 0.246 93 L C 1.344 178.471 176.870 0.427 0.000 1.239 93 L CA -0.135 55.011 54.840 0.509 0.000 1.035 93 L CB -0.550 41.663 42.059 0.256 0.000 1.360 93 L HN 0.876 nan 8.230 nan 0.000 0.529 94 T N -3.327 111.399 114.554 0.287 0.000 2.867 94 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 94 T C 1.022 175.713 174.700 -0.016 0.000 1.057 94 T CA 0.500 62.675 62.100 0.126 0.000 1.136 94 T CB -0.150 68.782 68.868 0.107 0.000 0.874 94 T HN 0.226 nan 8.240 nan 0.000 0.466 95 K N 2.985 123.233 120.400 -0.252 0.000 2.380 95 K HA 0.209 4.528 4.320 -0.002 0.000 0.267 95 K C -2.372 174.016 176.600 -0.353 0.000 0.990 95 K CA -1.486 54.474 56.287 -0.544 0.000 0.946 95 K CB 0.159 31.923 32.500 -1.227 0.000 0.937 95 K HN 0.277 nan 8.250 nan 0.000 0.491 96 P HA 0.124 nan 4.420 nan 0.000 0.278 96 P C -0.426 176.875 177.300 0.002 0.000 1.266 96 P CA -0.433 62.644 63.100 -0.038 0.000 0.807 96 P CB 0.618 32.302 31.700 -0.026 0.000 1.094 97 L N 0.684 121.981 121.223 0.124 0.000 2.426 97 L HA 0.110 4.449 4.340 -0.002 0.000 0.271 97 L C 0.716 177.602 176.870 0.027 0.000 1.169 97 L CA -0.324 54.590 54.840 0.124 0.000 0.836 97 L CB 0.171 42.326 42.059 0.159 0.000 1.112 97 L HN 0.427 nan 8.230 nan 0.000 0.465 98 c N 2.341 120.929 118.600 -0.019 0.000 2.679 98 c HA 0.011 4.580 4.570 -0.002 0.000 0.417 98 c C 0.928 174.982 174.090 -0.059 0.000 1.302 98 c CA -0.583 55.713 56.329 -0.055 0.000 1.973 98 c CB -0.156 42.300 42.510 -0.090 0.000 2.715 98 c HN 0.730 nan 8.230 nan 0.000 0.628 99 E N 0.947 121.121 120.200 -0.043 0.000 2.414 99 E HA 0.273 4.622 4.350 -0.002 0.000 0.263 99 E C -1.148 175.403 176.600 -0.082 0.000 1.000 99 E CA 0.038 56.423 56.400 -0.025 0.000 0.914 99 E CB 0.516 30.209 29.700 -0.012 0.000 0.948 99 E HN 0.522 nan 8.360 nan 0.000 0.444 100 V N 5.722 125.613 119.914 -0.039 0.000 2.483 100 V HA 0.185 4.304 4.120 -0.002 0.000 0.297 100 V C 0.182 176.342 176.094 0.110 0.000 1.027 100 V CA -0.795 61.384 62.300 -0.201 0.000 0.855 100 V CB 1.551 32.992 31.823 -0.637 0.000 0.995 100 V HN 0.741 nan 8.190 nan 0.000 0.424 101 N N 1.971 120.662 118.700 -0.015 0.000 2.332 101 N HA 0.132 4.870 4.740 -0.002 0.000 0.190 101 N C 0.528 176.139 175.510 0.168 0.000 1.117 101 N CA 0.607 53.765 53.050 0.181 0.000 0.883 101 N CB 1.203 39.740 38.487 0.085 0.000 1.089 101 N HN 0.781 nan 8.380 nan 0.000 0.480 102 S N -1.160 114.413 115.700 -0.212 0.000 2.727 102 S HA 0.613 5.082 4.470 -0.002 0.000 0.278 102 S C -2.128 172.076 174.600 -0.660 0.000 1.186 102 S CA -0.947 57.105 58.200 -0.247 0.000 0.836 102 S CB 1.165 64.390 63.200 0.042 0.000 1.186 102 S HN 0.139 nan 8.310 nan 0.000 0.499 103 W N 1.317 122.574 121.300 -0.072 0.000 2.683 103 W HA 0.603 5.262 4.660 -0.003 0.000 0.329 103 W C -0.194 176.330 176.519 0.009 0.000 1.037 103 W CA -0.340 56.951 57.345 -0.090 0.000 1.232 103 W CB 1.076 30.524 29.460 -0.020 0.000 1.390 103 W HN 0.993 nan 8.180 nan 0.000 0.465 104 H N 0.720 119.859 119.070 0.115 0.000 2.472 104 H HA 0.595 5.150 4.556 -0.002 0.000 0.335 104 H C -0.460 174.866 175.328 -0.003 0.000 1.136 104 H CA -1.221 54.868 56.048 0.068 0.000 1.264 104 H CB 1.191 30.955 29.762 0.003 0.000 1.486 104 H HN 0.406 nan 8.280 nan 0.000 0.517 105 I N 3.819 124.452 120.570 0.106 0.000 2.598 105 I HA -0.031 4.137 4.170 -0.002 0.000 0.284 105 I C 0.285 176.371 176.117 -0.050 0.000 1.140 105 I CA 0.077 61.246 61.300 -0.218 0.000 1.420 105 I CB 0.112 37.826 38.000 -0.477 0.000 1.387 105 I HN 0.829 nan 8.210 nan 0.000 0.553 106 L N 5.896 126.996 121.223 -0.205 0.000 2.349 106 L HA 0.429 4.767 4.340 -0.002 0.000 0.200 106 L C 0.557 177.378 176.870 -0.083 0.000 1.064 106 L CA 0.857 55.658 54.840 -0.065 0.000 0.821 106 L CB 0.017 42.031 42.059 -0.075 0.000 1.027 106 L HN 0.659 nan 8.230 nan 0.000 0.476 107 S N -0.968 114.635 115.700 -0.162 0.000 2.565 107 S HA 0.545 5.014 4.470 -0.002 0.000 0.269 107 S C -1.521 172.979 174.600 -0.166 0.000 1.153 107 S CA -0.788 57.337 58.200 -0.125 0.000 0.835 107 S CB 1.120 64.273 63.200 -0.078 0.000 1.122 107 S HN 0.151 nan 8.310 nan 0.000 0.462 108 K N 1.376 121.723 120.400 -0.089 0.000 2.550 108 K HA 0.312 4.631 4.320 -0.002 0.000 0.252 108 K C -0.904 175.716 176.600 0.033 0.000 0.943 108 K CA -0.480 55.786 56.287 -0.035 0.000 0.806 108 K CB 1.168 33.656 32.500 -0.020 0.000 1.289 108 K HN 0.704 nan 8.250 nan 0.000 0.435 109 D N 2.512 122.953 120.400 0.067 0.000 2.389 109 D HA -0.039 4.599 4.640 -0.002 0.000 0.206 109 D C -0.266 176.081 176.300 0.079 0.000 1.055 109 D CA 0.172 54.230 54.000 0.096 0.000 0.856 109 D CB 0.051 40.956 40.800 0.175 0.000 0.957 109 D HN 0.646 nan 8.370 nan 0.000 0.509 110 N N 0.460 119.210 118.700 0.083 0.000 2.721 110 N HA -0.221 4.517 4.740 -0.002 0.000 0.249 110 N C 1.023 176.573 175.510 0.067 0.000 1.072 110 N CA 0.734 53.833 53.050 0.082 0.000 0.710 110 N CB -1.176 37.358 38.487 0.079 0.000 0.993 110 N HN 0.471 nan 8.380 nan 0.000 0.547 111 A N 0.261 123.114 122.820 0.054 0.000 1.902 111 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 111 A C 2.197 179.788 177.584 0.011 0.000 1.181 111 A CA 1.139 53.177 52.037 0.003 0.000 0.623 111 A CB -0.037 18.946 19.000 -0.027 0.000 0.818 111 A HN 0.335 nan 8.150 nan 0.000 0.443 112 I N -0.471 120.132 120.570 0.055 0.000 2.286 112 I HA -0.150 4.018 4.170 -0.002 0.000 0.245 112 I C 2.522 178.781 176.117 0.236 0.000 1.104 112 I CA 1.174 62.532 61.300 0.097 0.000 1.397 112 I CB -1.422 36.641 38.000 0.106 0.000 1.072 112 I HN 0.346 nan 8.210 nan 0.000 0.417 113 R N 0.793 121.411 120.500 0.197 0.000 2.094 113 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 113 R C 2.377 178.750 176.300 0.123 0.000 1.137 113 R CA 1.602 57.815 56.100 0.189 0.000 0.943 113 R CB -0.399 29.985 30.300 0.140 0.000 0.850 113 R HN 0.297 nan 8.270 nan 0.000 0.433 114 I N -0.326 120.288 120.570 0.074 0.000 2.202 114 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 114 I C 2.436 178.559 176.117 0.011 0.000 1.091 114 I CA 1.448 62.762 61.300 0.024 0.000 1.368 114 I CB -0.570 37.431 38.000 0.001 0.000 1.058 114 I HN 0.337 nan 8.210 nan 0.000 0.410 115 G N 0.004 108.818 108.800 0.024 0.000 2.586 115 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.215 115 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.215 115 G C 1.513 176.460 174.900 0.078 0.000 1.128 115 G CA 0.191 45.297 45.100 0.009 0.000 0.774 115 G HN 0.318 nan 8.290 nan 0.000 0.543 116 E N 0.568 120.838 120.200 0.117 0.000 2.209 116 E HA -0.146 4.202 4.350 -0.002 0.000 0.196 116 E C 0.993 177.512 176.600 -0.136 0.000 0.993 116 E CA 1.187 57.516 56.400 -0.119 0.000 0.819 116 E CB 0.098 29.596 29.700 -0.336 0.000 0.745 116 E HN 0.385 nan 8.360 nan 0.000 0.477 117 D N -1.596 118.757 120.400 -0.077 0.000 2.497 117 D HA 0.240 4.878 4.640 -0.002 0.000 0.256 117 D C -0.695 175.553 176.300 -0.087 0.000 1.273 117 D CA 0.322 54.271 54.000 -0.084 0.000 0.812 117 D CB 0.780 41.516 40.800 -0.108 0.000 1.190 117 D HN 0.121 nan 8.370 nan 0.000 0.524 118 A N -0.404 122.370 122.820 -0.077 0.000 2.346 118 A HA 0.599 4.917 4.320 -0.002 0.000 0.313 118 A C -0.806 176.748 177.584 -0.051 0.000 1.140 118 A CA -0.571 51.388 52.037 -0.131 0.000 0.826 118 A CB 0.489 19.429 19.000 -0.100 0.000 1.332 118 A HN 0.262 nan 8.150 nan 0.000 0.457 119 H N 0.857 119.905 119.070 -0.038 0.000 3.109 119 H HA 0.309 4.864 4.556 -0.002 0.000 0.266 119 H C -0.687 174.517 175.328 -0.206 0.000 1.334 119 H CA -0.247 55.736 56.048 -0.108 0.000 1.456 119 H CB -0.025 29.683 29.762 -0.089 0.000 1.587 119 H HN 0.245 nan 8.280 nan 0.000 0.500 120 I N 4.168 124.685 120.570 -0.089 0.000 2.433 120 I HA 0.132 4.301 4.170 -0.002 0.000 0.292 120 I C 0.242 176.224 176.117 -0.225 0.000 1.001 120 I CA -0.745 60.438 61.300 -0.194 0.000 1.119 120 I CB 1.785 39.681 38.000 -0.173 0.000 1.289 120 I HN 0.467 nan 8.210 nan 0.000 0.438 121 L N 5.373 126.426 121.223 -0.283 0.000 2.453 121 L HA 0.196 4.535 4.340 -0.002 0.000 0.272 121 L C 0.161 176.894 176.870 -0.229 0.000 1.182 121 L CA -0.459 54.229 54.840 -0.253 0.000 0.858 121 L CB 0.703 42.594 42.059 -0.280 0.000 1.120 121 L HN 0.241 nan 8.230 nan 0.000 0.474 122 V N 2.526 122.331 119.914 -0.182 0.000 2.585 122 V HA 0.187 4.305 4.120 -0.002 0.000 0.296 122 V C 0.666 176.704 176.094 -0.093 0.000 1.035 122 V CA 0.050 62.261 62.300 -0.149 0.000 1.084 122 V CB 0.777 32.539 31.823 -0.102 0.000 0.953 122 V HN 0.999 nan 8.190 nan 0.000 0.483 123 T N 3.583 118.096 114.554 -0.068 0.000 2.831 123 T HA 0.843 5.191 4.350 -0.002 0.000 0.287 123 T C -0.539 174.170 174.700 0.014 0.000 1.070 123 T CA -1.003 61.087 62.100 -0.017 0.000 1.010 123 T CB 2.705 71.568 68.868 -0.008 0.000 1.264 123 T HN 0.600 nan 8.240 nan 0.000 0.532 124 R N -0.768 119.752 120.500 0.033 0.000 2.764 124 R HA 0.393 4.731 4.340 -0.002 0.000 0.276 124 R C -1.324 175.004 176.300 0.045 0.000 1.021 124 R CA -0.772 55.338 56.100 0.016 0.000 0.870 124 R CB 0.972 31.253 30.300 -0.032 0.000 1.293 124 R HN 0.878 nan 8.270 nan 0.000 0.469 125 E N -0.029 120.181 120.200 0.016 0.000 2.252 125 E HA -0.150 4.199 4.350 -0.002 0.000 0.218 125 E C -2.508 174.224 176.600 0.219 0.000 1.253 125 E CA 0.621 57.108 56.400 0.146 0.000 0.705 125 E CB -1.170 28.643 29.700 0.188 0.000 1.172 125 E HN 0.259 nan 8.360 nan 0.000 0.369 126 P HA 0.377 nan 4.420 nan 0.000 0.279 126 P C -0.534 176.620 177.300 -0.244 0.000 1.276 126 P CA -0.239 62.835 63.100 -0.043 0.000 0.801 126 P CB 0.755 32.418 31.700 -0.061 0.000 1.127 127 Y N -2.851 117.062 120.300 -0.646 0.000 2.895 127 Y HA 0.615 5.164 4.550 -0.002 0.000 0.339 127 Y C -1.803 173.659 175.900 -0.729 0.000 1.363 127 Y CA -1.343 56.094 58.100 -1.106 0.000 1.085 127 Y CB 0.319 38.414 38.460 -0.609 0.000 1.500 127 Y HN 0.088 nan 8.280 nan 0.000 0.442 128 L N 1.606 122.479 121.223 -0.583 0.000 2.354 128 L HA 0.801 5.140 4.340 -0.002 0.000 0.264 128 L C -0.643 175.973 176.870 -0.424 0.000 1.008 128 L CA -0.936 53.501 54.840 -0.672 0.000 0.819 128 L CB 1.985 43.224 42.059 -1.367 0.000 1.339 128 L HN 0.827 nan 8.230 nan 0.000 0.420 129 S N 0.198 115.781 115.700 -0.195 0.000 2.536 129 S HA 0.654 5.123 4.470 -0.002 0.000 0.271 129 S C -0.945 173.736 174.600 0.136 0.000 1.134 129 S CA -0.360 57.830 58.200 -0.017 0.000 0.897 129 S CB 1.453 64.499 63.200 -0.256 0.000 1.094 129 S HN 0.674 nan 8.310 nan 0.000 0.473 130 c N 2.613 121.375 118.600 0.270 0.000 2.505 130 c HA 0.958 5.527 4.570 -0.002 0.000 0.358 130 c C -0.436 173.664 174.090 0.016 0.000 1.226 130 c CA -0.442 56.026 56.329 0.233 0.000 1.900 130 c CB 1.082 43.834 42.510 0.403 0.000 2.306 130 c HN 1.033 nan 8.230 nan 0.000 0.512 131 D N -1.295 118.854 120.400 -0.419 0.000 2.664 131 D HA 0.381 5.020 4.640 -0.002 0.000 0.292 131 D C -2.679 172.873 176.300 -1.247 0.000 1.214 131 D CA -1.213 51.981 54.000 -1.343 0.000 0.932 131 D CB -0.041 40.051 40.800 -1.180 0.000 1.420 131 D HN 0.070 nan 8.370 nan 0.000 0.471 132 P HA -0.113 nan 4.420 nan 0.000 0.220 132 P C 0.846 177.957 177.300 -0.315 0.000 1.144 132 P CA 1.537 64.175 63.100 -0.769 0.000 0.800 132 P CB 0.234 31.597 31.700 -0.562 0.000 0.772 133 Q N -1.679 117.927 119.800 -0.323 0.000 2.376 133 Q HA 0.331 4.670 4.340 -0.002 0.000 0.206 133 Q C 1.191 177.127 176.000 -0.106 0.000 0.921 133 Q CA 0.821 56.524 55.803 -0.167 0.000 0.911 133 Q CB 0.254 28.898 28.738 -0.157 0.000 1.032 133 Q HN 0.217 nan 8.270 nan 0.000 0.510 134 G N -1.965 106.765 108.800 -0.117 0.000 2.399 134 G HA2 0.277 4.235 3.960 -0.002 0.000 0.256 134 G HA3 0.277 4.235 3.960 -0.002 0.000 0.256 134 G C -1.520 173.364 174.900 -0.026 0.000 1.236 134 G CA -0.469 44.606 45.100 -0.042 0.000 0.914 134 G HN 0.053 nan 8.290 nan 0.000 0.482 135 c N -0.267 118.325 118.600 -0.014 0.000 2.707 135 c HA 0.943 5.512 4.570 -0.002 0.000 0.313 135 c C 0.184 174.217 174.090 -0.096 0.000 1.209 135 c CA -0.644 55.680 56.329 -0.008 0.000 1.635 135 c CB 1.549 44.089 42.510 0.050 0.000 2.206 135 c HN 0.797 nan 8.230 nan 0.000 0.485 136 R N 1.026 121.458 120.500 -0.114 0.000 2.807 136 R HA 0.679 5.018 4.340 -0.002 0.000 0.276 136 R C -1.019 175.015 176.300 -0.443 0.000 0.979 136 R CA -0.631 55.289 56.100 -0.299 0.000 0.928 136 R CB 1.582 31.670 30.300 -0.353 0.000 1.191 136 R HN 0.628 nan 8.270 nan 0.000 0.471 137 M N 1.741 120.805 119.600 -0.894 0.000 2.314 137 M HA 0.410 4.889 4.480 -0.002 0.000 0.342 137 M C -1.096 174.268 176.300 -1.559 0.000 1.171 137 M CA 0.085 54.659 55.300 -1.210 0.000 1.098 137 M CB 0.751 32.358 32.600 -1.656 0.000 1.559 137 M HN 0.328 nan 8.290 nan 0.000 0.459 138 F N 0.879 120.062 119.950 -1.277 0.000 2.588 138 F HA 0.864 5.390 4.527 -0.002 0.000 0.314 138 F C -0.114 175.234 175.800 -0.754 0.000 1.069 138 F CA -0.720 56.648 58.000 -1.052 0.000 0.931 138 F CB 2.066 40.185 39.000 -1.469 0.000 1.260 138 F HN 0.636 nan 8.300 nan 0.000 0.465 139 A N 1.443 124.192 122.820 -0.118 0.000 2.586 139 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 139 A C -2.131 175.512 177.584 0.098 0.000 1.062 139 A CA -0.833 51.236 52.037 0.053 0.000 0.666 139 A CB 1.053 20.186 19.000 0.221 0.000 1.281 139 A HN 0.678 nan 8.150 nan 0.000 0.421 140 L N 2.015 123.303 121.223 0.108 0.000 2.295 140 L HA 0.405 4.744 4.340 -0.002 0.000 0.288 140 L C 0.988 177.896 176.870 0.064 0.000 1.079 140 L CA -0.281 54.617 54.840 0.096 0.000 0.830 140 L CB 1.129 43.264 42.059 0.128 0.000 1.200 140 L HN 0.731 nan 8.230 nan 0.000 0.438 141 S N 1.865 117.586 115.700 0.034 0.000 2.573 141 S HA 0.038 4.507 4.470 -0.002 0.000 0.277 141 S C 0.896 175.518 174.600 0.037 0.000 1.346 141 S CA -0.296 57.903 58.200 -0.001 0.000 1.034 141 S CB 0.767 63.943 63.200 -0.040 0.000 0.879 141 S HN 0.612 nan 8.310 nan 0.000 0.528 142 Q N 1.923 121.741 119.800 0.028 0.000 2.282 142 Q HA 0.178 4.517 4.340 -0.002 0.000 0.206 142 Q C 1.136 177.187 176.000 0.085 0.000 0.878 142 Q CA 0.588 56.439 55.803 0.079 0.000 0.944 142 Q CB 0.353 29.134 28.738 0.073 0.000 1.100 142 Q HN 1.144 nan 8.270 nan 0.000 0.509 143 G N 2.025 110.841 108.800 0.026 0.000 2.295 143 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.287 143 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.287 143 G C 0.020 174.877 174.900 -0.071 0.000 1.055 143 G CA 1.078 46.174 45.100 -0.008 0.000 0.922 143 G HN 0.346 nan 8.290 nan 0.000 0.503 144 T N -1.269 113.239 114.554 -0.077 0.000 2.886 144 T HA 0.669 5.017 4.350 -0.002 0.000 0.330 144 T C 0.365 175.000 174.700 -0.108 0.000 1.488 144 T CA 0.788 62.840 62.100 -0.080 0.000 1.054 144 T CB 1.064 69.933 68.868 0.003 0.000 1.348 144 T HN 1.336 nan 8.240 nan 0.000 0.489 145 T N 1.956 116.440 114.554 -0.116 0.000 2.868 145 T HA 0.396 4.745 4.350 -0.002 0.000 0.292 145 T C 1.477 176.088 174.700 -0.149 0.000 1.028 145 T CA -0.594 61.422 62.100 -0.140 0.000 1.059 145 T CB 0.809 69.601 68.868 -0.127 0.000 0.991 145 T HN 0.482 nan 8.240 nan 0.000 0.531 146 L N 0.584 121.681 121.223 -0.211 0.000 2.046 146 L HA 0.067 4.406 4.340 -0.002 0.000 0.208 146 L C 2.529 179.230 176.870 -0.282 0.000 1.077 146 L CA 1.628 56.243 54.840 -0.374 0.000 0.747 146 L CB -0.584 41.211 42.059 -0.440 0.000 0.896 146 L HN 0.551 nan 8.230 nan 0.000 0.432 147 R N 0.169 120.615 120.500 -0.091 0.000 2.275 147 R HA 0.234 4.572 4.340 -0.002 0.000 0.199 147 R C 0.792 177.102 176.300 0.016 0.000 0.989 147 R CA 0.515 56.626 56.100 0.017 0.000 1.016 147 R CB -0.943 29.386 30.300 0.049 0.000 0.918 147 R HN 0.428 nan 8.270 nan 0.000 0.473 148 G N 0.008 108.798 108.800 -0.017 0.000 2.594 148 G HA2 0.025 3.984 3.960 -0.002 0.000 0.243 148 G HA3 0.025 3.984 3.960 -0.002 0.000 0.243 148 G C 0.608 175.508 174.900 -0.000 0.000 1.229 148 G CA -0.486 44.611 45.100 -0.004 0.000 0.843 148 G HN 0.168 nan 8.290 nan 0.000 0.578 149 R N -0.564 119.905 120.500 -0.052 0.000 2.148 149 R HA -0.054 4.285 4.340 -0.002 0.000 0.227 149 R C 1.691 177.891 176.300 -0.167 0.000 1.103 149 R CA 0.872 56.900 56.100 -0.121 0.000 0.983 149 R CB -0.083 30.096 30.300 -0.202 0.000 0.874 149 R HN 0.644 nan 8.270 nan 0.000 0.451 150 H N -0.275 118.779 119.070 -0.027 0.000 2.559 150 H HA 0.082 4.637 4.556 -0.002 0.000 0.273 150 H C 1.745 177.074 175.328 0.001 0.000 1.000 150 H CA 0.840 56.867 56.048 -0.035 0.000 1.195 150 H CB 0.206 29.918 29.762 -0.085 0.000 1.368 150 H HN 0.265 nan 8.280 nan 0.000 0.592 151 A N 1.369 124.245 122.820 0.093 0.000 2.067 151 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 151 A C 1.404 179.094 177.584 0.178 0.000 1.158 151 A CA 0.154 52.255 52.037 0.106 0.000 0.661 151 A CB -0.443 18.572 19.000 0.025 0.000 0.801 151 A HN 0.250 nan 8.150 nan 0.000 0.452 152 N N 0.475 119.255 118.700 0.134 0.000 2.411 152 N HA 0.283 5.022 4.740 -0.002 0.000 0.265 152 N C 0.904 176.466 175.510 0.087 0.000 1.266 152 N CA 1.461 54.573 53.050 0.104 0.000 0.889 152 N CB -0.026 38.489 38.487 0.047 0.000 1.069 152 N HN 0.711 nan 8.380 nan 0.000 0.476 153 G N 2.113 110.964 108.800 0.084 0.000 2.159 153 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.227 153 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.227 153 G C 0.713 175.682 174.900 0.115 0.000 0.986 153 G CA 0.516 45.660 45.100 0.073 0.000 0.651 153 G HN 0.800 nan 8.290 nan 0.000 0.523 154 T N -1.037 113.599 114.554 0.136 0.000 3.160 154 T HA 0.250 4.598 4.350 -0.002 0.000 0.257 154 T C 2.151 176.919 174.700 0.114 0.000 1.147 154 T CA 0.974 63.160 62.100 0.144 0.000 1.064 154 T CB 0.162 69.118 68.868 0.146 0.000 0.949 154 T HN 0.539 nan 8.240 nan 0.000 0.526 155 I N 1.675 122.298 120.570 0.088 0.000 2.335 155 I HA -0.063 4.106 4.170 -0.002 0.000 0.251 155 I C 0.953 177.106 176.117 0.059 0.000 1.129 155 I CA 0.528 61.855 61.300 0.045 0.000 1.402 155 I CB -0.679 37.329 38.000 0.013 0.000 1.069 155 I HN 0.379 nan 8.210 nan 0.000 0.424 156 H N 1.152 120.221 119.070 -0.002 0.000 3.004 156 H HA -0.004 4.550 4.556 -0.002 0.000 0.316 156 H C 1.126 176.438 175.328 -0.027 0.000 1.014 156 H CA 0.650 56.687 56.048 -0.019 0.000 1.454 156 H CB 0.352 30.113 29.762 -0.001 0.000 1.472 156 H HN 0.250 nan 8.280 nan 0.000 0.571 157 D N 4.381 124.538 120.400 -0.405 0.000 2.162 157 D HA -0.032 4.607 4.640 -0.002 0.000 0.203 157 D C 0.119 176.243 176.300 -0.293 0.000 0.967 157 D CA 1.130 54.960 54.000 -0.284 0.000 0.840 157 D CB 0.362 40.986 40.800 -0.293 0.000 0.972 157 D HN 0.504 nan 8.370 nan 0.000 0.482 158 R N -0.018 120.166 120.500 -0.527 0.000 2.513 158 R HA 0.475 4.814 4.340 -0.002 0.000 0.301 158 R C -0.606 175.613 176.300 -0.135 0.000 0.968 158 R CA -0.372 55.431 56.100 -0.494 0.000 0.872 158 R CB 2.296 31.875 30.300 -1.201 0.000 1.177 158 R HN -0.022 nan 8.270 nan 0.000 0.444 159 S N 1.106 116.832 115.700 0.043 0.000 2.596 159 S HA 0.456 4.925 4.470 -0.002 0.000 0.270 159 S C -2.559 171.915 174.600 -0.209 0.000 1.155 159 S CA -1.276 56.863 58.200 -0.102 0.000 0.827 159 S CB 2.116 65.253 63.200 -0.105 0.000 1.130 159 S HN 0.283 nan 8.310 nan 0.000 0.467 160 P HA 0.246 nan 4.420 nan 0.000 0.242 160 P C 0.070 177.130 177.300 -0.400 0.000 1.197 160 P CA 0.472 63.281 63.100 -0.485 0.000 0.765 160 P CB -0.444 30.970 31.700 -0.478 0.000 0.936 161 F N -1.328 118.673 119.950 0.084 0.000 2.678 161 F HA 0.250 4.776 4.527 -0.002 0.000 0.305 161 F C 1.269 177.090 175.800 0.036 0.000 1.090 161 F CA -0.679 57.342 58.000 0.034 0.000 1.272 161 F CB 0.099 39.104 39.000 0.008 0.000 1.060 161 F HN -0.323 nan 8.300 nan 0.000 0.576 162 R N 1.569 122.147 120.500 0.130 0.000 2.457 162 R HA 0.784 5.123 4.340 -0.002 0.000 0.284 162 R C -0.455 175.878 176.300 0.056 0.000 1.024 162 R CA -0.401 55.767 56.100 0.113 0.000 1.025 162 R CB 1.391 31.789 30.300 0.163 0.000 1.063 162 R HN 0.134 nan 8.270 nan 0.000 0.493 163 A N 1.915 124.755 122.820 0.033 0.000 2.594 163 A HA 0.362 4.681 4.320 -0.002 0.000 0.295 163 A C -1.616 175.963 177.584 -0.008 0.000 1.071 163 A CA -0.789 51.239 52.037 -0.014 0.000 0.685 163 A CB 1.437 20.412 19.000 -0.040 0.000 1.285 163 A HN 0.547 nan 8.150 nan 0.000 0.405 164 L N 2.716 123.920 121.223 -0.031 0.000 2.313 164 L HA 0.659 4.998 4.340 -0.002 0.000 0.282 164 L C -0.280 176.563 176.870 -0.045 0.000 1.092 164 L CA 0.127 54.967 54.840 0.000 0.000 0.831 164 L CB -0.097 41.978 42.059 0.026 0.000 1.159 164 L HN 0.542 nan 8.230 nan 0.000 0.442 165 I N 2.250 122.811 120.570 -0.016 0.000 2.603 165 I HA 0.847 5.015 4.170 -0.002 0.000 0.300 165 I C -0.253 175.800 176.117 -0.108 0.000 1.017 165 I CA -0.545 60.733 61.300 -0.036 0.000 1.098 165 I CB 2.075 40.080 38.000 0.008 0.000 1.279 165 I HN 0.655 nan 8.210 nan 0.000 0.437 166 S N 3.237 118.782 115.700 -0.259 0.000 2.599 166 S HA 0.881 5.350 4.470 -0.002 0.000 0.294 166 S C -1.249 173.245 174.600 -0.177 0.000 1.094 166 S CA -0.621 57.170 58.200 -0.681 0.000 0.931 166 S CB 1.526 63.886 63.200 -1.400 0.000 1.093 166 S HN 1.037 nan 8.310 nan 0.000 0.488 167 W N -0.144 120.852 121.300 -0.507 0.000 3.005 167 W HA 0.651 5.309 4.660 -0.002 0.000 0.343 167 W C -1.035 175.326 176.519 -0.263 0.000 1.243 167 W CA -0.919 56.238 57.345 -0.314 0.000 1.186 167 W CB 0.404 29.720 29.460 -0.241 0.000 1.453 167 W HN 0.828 nan 8.180 nan 0.000 0.575 168 E N 2.811 123.013 120.200 0.004 0.000 2.480 168 E HA 0.009 4.358 4.350 -0.002 0.000 0.258 168 E C 0.234 176.778 176.600 -0.094 0.000 0.984 168 E CA -0.366 55.994 56.400 -0.067 0.000 0.930 168 E CB 0.559 30.260 29.700 0.002 0.000 0.936 168 E HN 0.632 nan 8.360 nan 0.000 0.466 169 M N 4.940 124.432 119.600 -0.179 0.000 2.290 169 M HA -0.007 4.471 4.480 -0.002 0.000 0.356 169 M C 0.938 177.208 176.300 -0.051 0.000 1.448 169 M CA 1.842 57.031 55.300 -0.186 0.000 0.993 169 M CB -0.045 32.463 32.600 -0.153 0.000 1.934 169 M HN 0.888 nan 8.290 nan 0.000 0.461 170 G N 2.872 111.670 108.800 -0.004 0.000 2.308 170 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.221 170 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.221 170 G C 0.007 174.977 174.900 0.117 0.000 1.032 170 G CA 0.118 45.248 45.100 0.050 0.000 0.623 170 G HN 0.679 nan 8.290 nan 0.000 0.506 171 Q N 1.005 120.908 119.800 0.170 0.000 2.474 171 Q HA 0.556 4.895 4.340 -0.002 0.000 0.256 171 Q C 0.657 176.765 176.000 0.181 0.000 1.048 171 Q CA 0.270 56.169 55.803 0.160 0.000 0.922 171 Q CB 0.816 29.647 28.738 0.155 0.000 1.288 171 Q HN 0.872 nan 8.270 nan 0.000 0.484 172 A N 2.550 125.355 122.820 -0.026 0.000 2.302 172 A HA 0.486 4.805 4.320 -0.002 0.000 0.285 172 A C -2.248 174.965 177.584 -0.618 0.000 1.105 172 A CA -1.562 50.356 52.037 -0.198 0.000 0.816 172 A CB 0.145 19.063 19.000 -0.137 0.000 1.067 172 A HN 0.467 nan 8.150 nan 0.000 0.489 173 P HA 0.206 nan 4.420 nan 0.000 0.286 173 P C -0.368 176.523 177.300 -0.682 0.000 1.321 173 P CA 0.141 62.439 63.100 -1.337 0.000 0.790 173 P CB 0.903 31.480 31.700 -1.873 0.000 0.897 174 S N 3.644 119.034 115.700 -0.517 0.000 2.726 174 S HA 0.628 5.097 4.470 -0.002 0.000 0.308 174 S C -2.109 172.217 174.600 -0.455 0.000 1.115 174 S CA -1.856 56.091 58.200 -0.422 0.000 0.965 174 S CB 1.264 64.281 63.200 -0.305 0.000 1.145 174 S HN 0.044 nan 8.310 nan 0.000 0.532 175 P HA 0.074 nan 4.420 nan 0.000 0.230 175 P C 0.106 177.185 177.300 -0.369 0.000 1.158 175 P CA 0.987 63.766 63.100 -0.536 0.000 0.769 175 P CB -0.294 31.003 31.700 -0.672 0.000 0.807 176 Y N -1.015 119.234 120.300 -0.084 0.000 2.481 176 Y HA 0.164 4.713 4.550 -0.002 0.000 0.258 176 Y C 1.647 177.505 175.900 -0.069 0.000 1.103 176 Y CA -0.212 57.850 58.100 -0.063 0.000 1.287 176 Y CB -0.227 38.206 38.460 -0.044 0.000 1.108 176 Y HN 0.058 nan 8.280 nan 0.000 0.529 177 N N 0.033 118.730 118.700 -0.004 0.000 2.197 177 N HA 0.033 4.771 4.740 -0.002 0.000 0.228 177 N C -0.513 174.978 175.510 -0.031 0.000 1.212 177 N CA 0.105 53.147 53.050 -0.012 0.000 0.883 177 N CB -0.155 38.323 38.487 -0.014 0.000 1.107 177 N HN 0.069 nan 8.380 nan 0.000 0.519 178 T N -1.695 112.814 114.554 -0.074 0.000 2.855 178 T HA 0.478 4.827 4.350 -0.002 0.000 0.281 178 T C -0.301 174.360 174.700 -0.065 0.000 1.007 178 T CA -0.927 61.136 62.100 -0.061 0.000 1.009 178 T CB 2.481 71.262 68.868 -0.146 0.000 0.983 178 T HN 0.189 nan 8.240 nan 0.000 0.455 179 R N 2.093 122.548 120.500 -0.074 0.000 2.294 179 R HA 0.540 4.879 4.340 -0.002 0.000 0.319 179 R C -1.062 175.156 176.300 -0.135 0.000 0.984 179 R CA -0.700 55.335 56.100 -0.107 0.000 0.861 179 R CB 0.960 31.183 30.300 -0.128 0.000 1.104 179 R HN 0.602 nan 8.270 nan 0.000 0.451 180 V N 5.719 125.549 119.914 -0.140 0.000 2.415 180 V HA 0.024 4.143 4.120 -0.002 0.000 0.267 180 V C 1.005 176.933 176.094 -0.277 0.000 1.042 180 V CA 0.049 62.242 62.300 -0.178 0.000 1.000 180 V CB 1.160 32.890 31.823 -0.154 0.000 1.015 180 V HN 0.892 nan 8.190 nan 0.000 0.478 181 E N 2.893 122.920 120.200 -0.290 0.000 2.086 181 E HA 0.027 4.375 4.350 -0.002 0.000 0.190 181 E C 0.549 176.678 176.600 -0.785 0.000 0.975 181 E CA 1.119 57.287 56.400 -0.386 0.000 0.813 181 E CB 0.368 29.973 29.700 -0.159 0.000 0.768 181 E HN 0.928 nan 8.360 nan 0.000 0.457 182 c N -1.159 117.081 118.600 -0.600 0.000 3.231 182 c HA 0.511 5.080 4.570 -0.002 0.000 0.343 182 c C -0.994 172.949 174.090 -0.245 0.000 1.349 182 c CA -1.401 54.546 56.329 -0.637 0.000 1.209 182 c CB 0.598 42.741 42.510 -0.612 0.000 1.475 182 c HN 0.018 nan 8.230 nan 0.000 0.460 183 I N 2.449 122.957 120.570 -0.103 0.000 2.336 183 I HA 0.800 4.968 4.170 -0.002 0.000 0.292 183 I C 0.845 176.896 176.117 -0.111 0.000 0.991 183 I CA 1.068 62.330 61.300 -0.063 0.000 1.227 183 I CB 0.379 38.376 38.000 -0.005 0.000 1.366 183 I HN 1.502 nan 8.210 nan 0.000 0.466 184 G N 6.567 115.288 108.800 -0.133 0.000 2.352 184 G HA2 0.093 4.051 3.960 -0.002 0.000 0.283 184 G HA3 0.093 4.051 3.960 -0.002 0.000 0.283 184 G C -1.017 173.807 174.900 -0.127 0.000 1.308 184 G CA -0.416 44.506 45.100 -0.297 0.000 0.892 184 G HN 0.632 nan 8.290 nan 0.000 0.504 185 W N -0.223 121.077 121.300 0.000 0.000 2.499 185 W HA 0.640 5.298 4.660 -0.002 0.000 0.362 185 W C -0.037 176.493 176.519 0.018 0.000 0.945 185 W CA 0.145 57.490 57.345 0.001 0.000 1.721 185 W CB 0.383 29.826 29.460 -0.029 0.000 1.156 185 W HN 0.935 nan 8.180 nan 0.000 0.547 186 S N 1.872 117.697 115.700 0.207 0.000 2.533 186 S HA 0.614 5.083 4.470 -0.002 0.000 0.271 186 S C -0.753 173.887 174.600 0.067 0.000 1.143 186 S CA -0.005 58.322 58.200 0.212 0.000 0.891 186 S CB 1.678 65.058 63.200 0.301 0.000 1.105 186 S HN 0.269 nan 8.310 nan 0.000 0.468 187 S N 1.986 117.748 115.700 0.104 0.000 2.625 187 S HA 0.870 5.339 4.470 -0.002 0.000 0.271 187 S C -0.736 173.878 174.600 0.023 0.000 1.161 187 S CA -0.474 57.774 58.200 0.080 0.000 0.820 187 S CB 1.639 64.934 63.200 0.159 0.000 1.137 187 S HN 0.944 nan 8.310 nan 0.000 0.470 188 T N -0.157 114.393 114.554 -0.007 0.000 2.816 188 T HA 0.803 5.151 4.350 -0.002 0.000 0.299 188 T C -1.584 173.091 174.700 -0.040 0.000 1.230 188 T CA -0.168 61.858 62.100 -0.124 0.000 1.007 188 T CB 1.588 70.376 68.868 -0.134 0.000 1.289 188 T HN 1.334 nan 8.240 nan 0.000 0.508 189 S N -0.102 115.538 115.700 -0.101 0.000 2.543 189 S HA 0.733 5.201 4.470 -0.002 0.000 0.274 189 S C -1.515 173.034 174.600 -0.085 0.000 1.149 189 S CA -0.313 57.836 58.200 -0.086 0.000 0.866 189 S CB 0.285 63.375 63.200 -0.185 0.000 1.111 189 S HN 1.441 nan 8.310 nan 0.000 0.457 190 c N 2.537 121.142 118.600 0.009 0.000 3.284 190 c HA 0.667 5.236 4.570 -0.002 0.000 0.338 190 c C -1.203 173.005 174.090 0.197 0.000 1.237 190 c CA -0.875 55.522 56.329 0.114 0.000 1.276 190 c CB 0.861 43.441 42.510 0.117 0.000 1.601 190 c HN 1.001 nan 8.230 nan 0.000 0.494 191 H N 1.614 120.816 119.070 0.220 0.000 2.459 191 H HA 0.360 4.914 4.556 -0.002 0.000 0.332 191 H C -0.100 175.462 175.328 0.390 0.000 1.094 191 H CA 0.479 56.656 56.048 0.215 0.000 1.224 191 H CB 1.993 31.769 29.762 0.023 0.000 1.449 191 H HN 0.959 nan 8.280 nan 0.000 0.484 192 D N 2.255 122.826 120.400 0.285 0.000 2.328 192 D HA 0.109 4.748 4.640 -0.002 0.000 0.221 192 D C 1.448 178.137 176.300 0.649 0.000 1.072 192 D CA 0.577 54.847 54.000 0.450 0.000 0.850 192 D CB 0.314 41.362 40.800 0.413 0.000 0.922 192 D HN 0.880 nan 8.370 nan 0.000 0.516 193 G N -0.110 109.193 108.800 0.839 0.000 2.279 193 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.223 193 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.223 193 G C 1.004 176.160 174.900 0.427 0.000 1.015 193 G CA 0.481 46.020 45.100 0.733 0.000 0.621 193 G HN 0.211 nan 8.290 nan 0.000 0.506 194 M N 0.167 119.910 119.600 0.238 0.000 2.751 194 M HA 0.407 4.886 4.480 -0.002 0.000 0.252 194 M C 1.032 177.268 176.300 -0.106 0.000 1.264 194 M CA 1.380 56.709 55.300 0.047 0.000 1.237 194 M CB -0.450 32.120 32.600 -0.049 0.000 1.242 194 M HN 0.203 nan 8.290 nan 0.000 0.525 195 S N -0.686 114.745 115.700 -0.450 0.000 2.651 195 S HA 0.549 5.018 4.470 -0.002 0.000 0.279 195 S C -0.629 173.355 174.600 -1.026 0.000 1.148 195 S CA -0.836 56.888 58.200 -0.793 0.000 0.837 195 S CB 3.087 65.684 63.200 -1.005 0.000 1.138 195 S HN 0.239 nan 8.310 nan 0.000 0.478 196 R N 1.400 121.521 120.500 -0.631 0.000 2.297 196 R HA 0.479 4.818 4.340 -0.002 0.000 0.308 196 R C -0.555 175.678 176.300 -0.113 0.000 1.029 196 R CA -0.236 55.721 56.100 -0.238 0.000 0.929 196 R CB 0.569 30.890 30.300 0.035 0.000 1.046 196 R HN 0.716 nan 8.270 nan 0.000 0.461 197 M N 3.498 123.141 119.600 0.072 0.000 2.157 197 M HA 0.277 4.756 4.480 -0.002 0.000 0.354 197 M C -1.250 175.094 176.300 0.073 0.000 1.170 197 M CA 0.032 55.424 55.300 0.154 0.000 1.060 197 M CB 1.457 34.153 32.600 0.160 0.000 1.615 197 M HN 0.596 nan 8.290 nan 0.000 0.460 198 S N 5.805 121.562 115.700 0.094 0.000 2.521 198 S HA 0.719 5.187 4.470 -0.002 0.000 0.295 198 S C -0.886 173.754 174.600 0.066 0.000 1.098 198 S CA -0.694 57.537 58.200 0.052 0.000 0.999 198 S CB 1.530 64.740 63.200 0.016 0.000 1.034 198 S HN 0.707 nan 8.310 nan 0.000 0.483 199 I N 1.660 122.238 120.570 0.014 0.000 2.499 199 I HA 0.472 4.640 4.170 -0.002 0.000 0.288 199 I C -1.036 175.083 176.117 0.004 0.000 1.048 199 I CA -0.480 60.828 61.300 0.014 0.000 1.062 199 I CB 1.780 39.733 38.000 -0.077 0.000 1.238 199 I HN 0.499 nan 8.210 nan 0.000 0.426 200 c N 6.135 124.737 118.600 0.004 0.000 2.441 200 c HA 0.630 5.199 4.570 -0.002 0.000 0.318 200 c C -0.027 173.957 174.090 -0.176 0.000 1.222 200 c CA -0.619 55.661 56.329 -0.081 0.000 1.474 200 c CB 1.460 43.916 42.510 -0.090 0.000 2.125 200 c HN 0.609 nan 8.230 nan 0.000 0.479 201 M N 3.226 122.621 119.600 -0.342 0.000 2.233 201 M HA 0.562 5.041 4.480 -0.002 0.000 0.355 201 M C 0.448 176.044 176.300 -1.174 0.000 1.191 201 M CA 0.596 55.524 55.300 -0.620 0.000 1.101 201 M CB 1.320 33.530 32.600 -0.649 0.000 1.592 201 M HN 0.855 nan 8.290 nan 0.000 0.461 202 S N 1.033 116.176 115.700 -0.928 0.000 2.720 202 S HA 1.024 5.492 4.470 -0.002 0.000 0.287 202 S C -0.205 174.235 174.600 -0.268 0.000 1.168 202 S CA -0.163 57.492 58.200 -0.909 0.000 0.832 202 S CB 1.561 64.502 63.200 -0.432 0.000 1.166 202 S HN 1.578 nan 8.310 nan 0.000 0.493 203 G N 0.369 109.240 108.800 0.117 0.000 2.498 203 G HA2 0.179 4.138 3.960 -0.002 0.000 0.651 203 G HA3 0.179 4.138 3.960 -0.002 0.000 0.651 203 G C -3.418 171.689 174.900 0.344 0.000 1.284 203 G CA -0.360 44.854 45.100 0.191 0.000 0.950 203 G HN 0.828 nan 8.290 nan 0.000 0.511 204 P HA 0.296 nan 4.420 nan 0.000 0.276 204 P C 0.546 177.907 177.300 0.102 0.000 1.252 204 P CA -0.495 62.671 63.100 0.110 0.000 0.802 204 P CB 0.652 32.386 31.700 0.057 0.000 1.035 205 N N 1.292 119.996 118.700 0.006 0.000 2.149 205 N HA -0.168 4.570 4.740 -0.002 0.000 0.188 205 N C 1.185 176.694 175.510 -0.001 0.000 1.019 205 N CA 1.487 54.516 53.050 -0.035 0.000 0.857 205 N CB -0.852 37.582 38.487 -0.089 0.000 0.997 205 N HN 0.572 nan 8.380 nan 0.000 0.426 206 N N -0.569 118.134 118.700 0.004 0.000 2.398 206 N HA 0.000 4.739 4.740 -0.002 0.000 0.188 206 N C -0.182 175.333 175.510 0.009 0.000 1.122 206 N CA 0.321 53.371 53.050 -0.000 0.000 0.866 206 N CB 0.047 38.533 38.487 -0.002 0.000 0.970 206 N HN -0.029 nan 8.380 nan 0.000 0.462 207 N N -0.471 118.246 118.700 0.028 0.000 2.550 207 N HA 0.266 5.005 4.740 -0.002 0.000 0.277 207 N C -1.237 174.297 175.510 0.040 0.000 1.595 207 N CA -0.134 52.931 53.050 0.026 0.000 0.888 207 N CB 0.734 39.237 38.487 0.027 0.000 1.424 207 N HN 0.346 nan 8.380 nan 0.000 0.501 208 A N 0.319 123.173 122.820 0.056 0.000 2.296 208 A HA 0.763 5.081 4.320 -0.002 0.000 0.264 208 A C 0.302 177.866 177.584 -0.033 0.000 1.097 208 A CA 0.021 52.098 52.037 0.068 0.000 0.811 208 A CB 0.369 19.492 19.000 0.206 0.000 1.072 208 A HN 0.425 nan 8.150 nan 0.000 0.495 209 S N -1.151 114.495 115.700 -0.091 0.000 2.537 209 S HA 0.723 5.192 4.470 -0.002 0.000 0.270 209 S C -0.617 173.907 174.600 -0.126 0.000 1.142 209 S CA -0.139 58.011 58.200 -0.083 0.000 0.870 209 S CB 1.273 64.449 63.200 -0.040 0.000 1.112 209 S HN 1.978 nan 8.310 nan 0.000 0.466 210 A N 1.590 124.370 122.820 -0.068 0.000 2.301 210 A HA 0.763 5.082 4.320 -0.002 0.000 0.312 210 A C -0.495 177.088 177.584 -0.002 0.000 1.182 210 A CA -0.754 51.256 52.037 -0.046 0.000 0.826 210 A CB 0.651 19.659 19.000 0.014 0.000 1.134 210 A HN 1.084 nan 8.150 nan 0.000 0.501 211 V N 3.198 123.126 119.914 0.023 0.000 2.417 211 V HA 0.370 4.489 4.120 -0.002 0.000 0.291 211 V C -0.296 175.871 176.094 0.121 0.000 1.024 211 V CA -0.515 61.813 62.300 0.047 0.000 0.861 211 V CB 1.492 33.371 31.823 0.094 0.000 0.985 211 V HN 0.614 nan 8.190 nan 0.000 0.436 212 V N 4.385 124.299 119.914 -0.000 0.000 2.350 212 V HA 0.437 4.555 4.120 -0.002 0.000 0.276 212 V C -0.764 175.331 176.094 0.000 0.000 1.028 212 V CA -0.556 61.731 62.300 -0.021 0.000 0.860 212 V CB 1.160 32.868 31.823 -0.192 0.000 0.990 212 V HN 0.864 nan 8.190 nan 0.000 0.453 213 W N 4.048 125.315 121.300 -0.056 0.000 2.570 213 W HA 0.666 5.325 4.660 -0.002 0.000 0.337 213 W C -0.654 175.912 176.519 0.079 0.000 1.067 213 W CA -0.786 56.564 57.345 0.009 0.000 1.229 213 W CB 1.270 30.729 29.460 -0.002 0.000 1.355 213 W HN 0.536 nan 8.180 nan 0.000 0.555 214 Y N 0.690 121.087 120.300 0.161 0.000 2.396 214 Y HA 0.459 5.007 4.550 -0.002 0.000 0.332 214 Y C 0.762 176.718 175.900 0.094 0.000 1.034 214 Y CA -0.328 57.825 58.100 0.088 0.000 1.057 214 Y CB 1.960 40.443 38.460 0.039 0.000 1.220 214 Y HN 0.759 nan 8.280 nan 0.000 0.440 215 G N 3.215 111.784 108.800 -0.386 0.000 2.225 215 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.267 215 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.267 215 G C 0.982 175.872 174.900 -0.016 0.000 1.024 215 G CA 0.819 45.761 45.100 -0.264 0.000 0.784 215 G HN 2.150 nan 8.290 nan 0.000 0.507 216 G N -1.891 106.969 108.800 0.100 0.000 2.148 216 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 216 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 216 G C 0.285 175.439 174.900 0.423 0.000 0.981 216 G CA 1.020 46.254 45.100 0.223 0.000 0.670 216 G HN 1.081 nan 8.290 nan 0.000 0.528 217 R N 0.448 121.148 120.500 0.335 0.000 2.670 217 R HA 0.513 4.851 4.340 -0.002 0.000 0.289 217 R C -2.709 173.472 176.300 -0.199 0.000 0.965 217 R CA -2.057 54.105 56.100 0.103 0.000 0.899 217 R CB 2.447 32.772 30.300 0.041 0.000 1.173 217 R HN 0.068 nan 8.270 nan 0.000 0.456 218 P HA 0.096 nan 4.420 nan 0.000 0.276 218 P C -0.044 177.016 177.300 -0.400 0.000 1.235 218 P CA -0.044 62.463 63.100 -0.988 0.000 0.772 218 P CB 0.947 31.973 31.700 -1.124 0.000 0.871 219 I N 0.888 121.298 120.570 -0.267 0.000 3.443 219 I HA 0.152 4.321 4.170 -0.002 0.000 0.277 219 I C 0.870 176.936 176.117 -0.085 0.000 1.169 219 I CA 1.021 62.254 61.300 -0.112 0.000 1.419 219 I CB -0.542 37.442 38.000 -0.026 0.000 1.331 219 I HN 0.244 nan 8.210 nan 0.000 0.458 220 T N 1.800 116.309 114.554 -0.075 0.000 2.909 220 T HA 0.560 4.909 4.350 -0.002 0.000 0.299 220 T C -0.910 173.780 174.700 -0.017 0.000 1.073 220 T CA -0.484 61.612 62.100 -0.006 0.000 0.999 220 T CB 2.865 71.792 68.868 0.099 0.000 1.098 220 T HN -0.071 nan 8.240 nan 0.000 0.477 221 E N 1.183 121.388 120.200 0.009 0.000 2.256 221 E HA 0.709 5.058 4.350 -0.002 0.000 0.267 221 E C -0.981 175.658 176.600 0.066 0.000 0.892 221 E CA -0.610 55.801 56.400 0.018 0.000 0.775 221 E CB 1.983 31.676 29.700 -0.012 0.000 1.207 221 E HN 0.457 nan 8.360 nan 0.000 0.420 222 I N 2.989 123.609 120.570 0.083 0.000 2.468 222 I HA 0.327 4.495 4.170 -0.002 0.000 0.284 222 I C -2.378 173.796 176.117 0.096 0.000 1.038 222 I CA -2.285 59.094 61.300 0.133 0.000 1.083 222 I CB 1.930 40.065 38.000 0.225 0.000 1.223 222 I HN 0.282 nan 8.210 nan 0.000 0.443 223 P HA 0.067 nan 4.420 nan 0.000 0.275 223 P C -0.053 177.283 177.300 0.061 0.000 1.228 223 P CA -0.240 62.897 63.100 0.062 0.000 0.786 223 P CB 1.214 32.955 31.700 0.069 0.000 0.927 224 S N 1.760 117.432 115.700 -0.046 0.000 2.558 224 S HA -0.030 4.439 4.470 -0.002 0.000 0.293 224 S C 0.711 175.301 174.600 -0.016 0.000 1.292 224 S CA -0.246 57.846 58.200 -0.180 0.000 1.063 224 S CB -0.276 62.837 63.200 -0.144 0.000 0.831 224 S HN 0.584 nan 8.310 nan 0.000 0.499 225 W N 3.422 124.735 121.300 0.021 0.000 3.013 225 W HA 0.578 5.237 4.660 -0.002 0.000 0.280 225 W C 1.201 177.727 176.519 0.011 0.000 1.249 225 W CA 0.148 57.501 57.345 0.012 0.000 1.577 225 W CB -0.375 29.088 29.460 0.006 0.000 1.057 225 W HN 0.672 nan 8.180 nan 0.000 0.613 226 A N 0.569 123.386 122.820 -0.005 0.000 2.508 226 A HA 0.587 4.906 4.320 -0.002 0.000 0.250 226 A C 1.740 179.308 177.584 -0.025 0.000 1.208 226 A CA 0.296 52.358 52.037 0.042 0.000 0.960 226 A CB -0.587 18.457 19.000 0.073 0.000 1.099 226 A HN 0.795 nan 8.150 nan 0.000 0.542 227 G N 0.256 109.019 108.800 -0.063 0.000 2.249 227 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.273 227 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.273 227 G C -0.113 174.759 174.900 -0.047 0.000 1.036 227 G CA 0.518 45.593 45.100 -0.041 0.000 0.824 227 G HN 0.733 nan 8.290 nan 0.000 0.504 228 N N -0.111 118.542 118.700 -0.077 0.000 2.751 228 N HA 0.325 5.063 4.740 -0.002 0.000 0.234 228 N C 0.541 176.008 175.510 -0.072 0.000 1.403 228 N CA -0.263 52.748 53.050 -0.065 0.000 0.747 228 N CB -0.358 38.096 38.487 -0.054 0.000 1.326 228 N HN 0.797 nan 8.380 nan 0.000 0.532 229 I N 0.585 121.131 120.570 -0.040 0.000 7.179 229 I HA -0.322 3.847 4.170 -0.002 0.000 0.126 229 I C -0.059 176.084 176.117 0.043 0.000 1.827 229 I CA -0.035 61.275 61.300 0.018 0.000 2.067 229 I CB -0.845 37.093 38.000 -0.103 0.000 3.592 229 I HN 0.330 nan 8.210 nan 0.000 0.178 230 L N 5.764 126.975 121.223 -0.020 0.000 2.615 230 L HA 0.213 4.551 4.340 -0.002 0.000 0.284 230 L C 0.827 177.712 176.870 0.025 0.000 1.237 230 L CA 1.041 55.773 54.840 -0.180 0.000 0.905 230 L CB 0.155 42.020 42.059 -0.323 0.000 1.149 230 L HN 0.586 nan 8.230 nan 0.000 0.499 231 R N 2.393 122.883 120.500 -0.016 0.000 2.712 231 R HA 0.709 5.048 4.340 -0.002 0.000 0.272 231 R C -1.073 175.260 176.300 0.055 0.000 1.032 231 R CA -0.630 55.529 56.100 0.098 0.000 0.874 231 R CB 1.339 31.741 30.300 0.169 0.000 1.256 231 R HN 0.552 nan 8.270 nan 0.000 0.468 232 T N -1.426 113.172 114.554 0.072 0.000 2.587 232 T HA 0.183 4.531 4.350 -0.002 0.000 0.282 232 T C 0.230 174.948 174.700 0.031 0.000 1.018 232 T CA -0.346 61.779 62.100 0.043 0.000 1.120 232 T CB 1.420 70.308 68.868 0.034 0.000 1.538 232 T HN 0.644 nan 8.240 nan 0.000 0.480 233 Q N 0.122 119.913 119.800 -0.015 0.000 2.119 233 Q HA -0.016 4.323 4.340 -0.002 0.000 0.201 233 Q C -0.065 175.912 176.000 -0.039 0.000 0.972 233 Q CA 1.325 57.100 55.803 -0.047 0.000 0.847 233 Q CB 0.061 28.740 28.738 -0.098 0.000 0.903 233 Q HN 0.612 nan 8.270 nan 0.000 0.433 234 E N -0.290 119.878 120.200 -0.053 0.000 2.971 234 E HA -0.182 4.167 4.350 -0.002 0.000 0.278 234 E C -0.380 176.060 176.600 -0.266 0.000 1.009 234 E CA 1.223 57.619 56.400 -0.007 0.000 0.862 234 E CB -2.240 27.614 29.700 0.256 0.000 1.436 234 E HN 0.468 nan 8.360 nan 0.000 0.434 235 S N -1.545 113.788 115.700 -0.612 0.000 2.688 235 S HA 0.485 4.954 4.470 -0.002 0.000 0.275 235 S C -0.284 173.834 174.600 -0.804 0.000 1.175 235 S CA -0.669 56.994 58.200 -0.895 0.000 0.818 235 S CB 1.975 65.141 63.200 -0.056 0.000 1.157 235 S HN 0.225 nan 8.310 nan 0.000 0.482 236 E N 0.071 120.003 120.200 -0.447 0.000 2.392 236 E HA 0.385 4.734 4.350 -0.002 0.000 0.264 236 E C 0.604 177.153 176.600 -0.084 0.000 1.024 236 E CA -0.823 55.453 56.400 -0.205 0.000 0.903 236 E CB 0.049 29.767 29.700 0.030 0.000 0.963 236 E HN 0.816 nan 8.360 nan 0.000 0.432 237 c N 1.931 120.495 118.600 -0.060 0.000 2.644 237 c HA 0.738 5.307 4.570 -0.002 0.000 0.330 237 c C 0.195 174.311 174.090 0.044 0.000 1.606 237 c CA -0.873 55.450 56.329 -0.010 0.000 2.115 237 c CB -0.189 42.317 42.510 -0.007 0.000 1.990 237 c HN 0.611 nan 8.230 nan 0.000 0.581 238 V N -0.631 119.294 119.914 0.018 0.000 2.888 238 V HA 0.522 4.640 4.120 -0.002 0.000 0.309 238 V C -0.483 175.588 176.094 -0.039 0.000 1.114 238 V CA -0.250 62.026 62.300 -0.040 0.000 0.940 238 V CB 1.216 32.996 31.823 -0.073 0.000 1.021 238 V HN 1.189 nan 8.190 nan 0.000 0.426 239 c N 3.135 121.691 118.600 -0.072 0.000 2.561 239 c HA 0.728 5.296 4.570 -0.002 0.000 0.319 239 c C -0.394 173.702 174.090 0.010 0.000 1.198 239 c CA -0.526 55.809 56.329 0.009 0.000 1.665 239 c CB 1.104 43.667 42.510 0.089 0.000 2.258 239 c HN 1.020 nan 8.230 nan 0.000 0.493 240 H N 1.766 120.800 119.070 -0.060 0.000 3.108 240 H HA 0.227 4.781 4.556 -0.002 0.000 0.329 240 H C -0.477 174.812 175.328 -0.064 0.000 0.978 240 H CA -0.189 55.830 56.048 -0.048 0.000 1.413 240 H CB 0.571 30.312 29.762 -0.034 0.000 1.670 240 H HN 0.898 nan 8.280 nan 0.000 0.512 241 K N 3.512 123.651 120.400 -0.435 0.000 3.077 241 K HA -0.251 4.067 4.320 -0.002 0.000 0.264 241 K C 0.899 177.175 176.600 -0.539 0.000 1.008 241 K CA 0.902 56.971 56.287 -0.364 0.000 0.740 241 K CB -1.450 30.818 32.500 -0.387 0.000 1.273 241 K HN 1.095 nan 8.250 nan 0.000 0.477 242 G N -1.610 106.740 108.800 -0.751 0.000 2.241 242 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.244 242 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.244 242 G C 0.152 174.804 174.900 -0.412 0.000 0.998 242 G CA 0.009 44.441 45.100 -1.115 0.000 0.621 242 G HN 0.255 nan 8.290 nan 0.000 0.519 243 V N 1.509 121.301 119.914 -0.204 0.000 2.364 243 V HA 0.484 4.602 4.120 -0.002 0.000 0.272 243 V C 0.420 176.548 176.094 0.058 0.000 1.036 243 V CA -0.280 62.002 62.300 -0.030 0.000 0.880 243 V CB 1.290 33.126 31.823 0.023 0.000 0.991 243 V HN 0.481 nan 8.190 nan 0.000 0.460 244 c N 7.755 126.418 118.600 0.105 0.000 2.294 244 c HA 0.468 5.037 4.570 -0.002 0.000 0.319 244 c C -2.378 171.795 174.090 0.137 0.000 1.164 244 c CA -1.629 54.772 56.329 0.120 0.000 1.497 244 c CB 0.404 42.994 42.510 0.134 0.000 2.061 244 c HN 0.607 nan 8.230 nan 0.000 0.438 245 P HA 0.428 nan 4.420 nan 0.000 0.278 245 P C -0.700 176.544 177.300 -0.095 0.000 1.238 245 P CA -0.040 62.946 63.100 -0.190 0.000 0.794 245 P CB 0.851 32.363 31.700 -0.313 0.000 0.955 246 V N 3.287 123.136 119.914 -0.109 0.000 2.638 246 V HA 0.260 4.379 4.120 -0.002 0.000 0.306 246 V C -0.172 175.872 176.094 -0.084 0.000 1.052 246 V CA -0.792 61.505 62.300 -0.005 0.000 0.885 246 V CB 2.424 34.373 31.823 0.208 0.000 0.999 246 V HN 0.204 nan 8.190 nan 0.000 0.424 247 V N 5.899 125.766 119.914 -0.077 0.000 2.432 247 V HA 0.540 4.659 4.120 -0.002 0.000 0.275 247 V C 0.044 176.142 176.094 0.007 0.000 1.043 247 V CA -0.143 62.109 62.300 -0.080 0.000 0.925 247 V CB 1.193 32.955 31.823 -0.103 0.000 0.985 247 V HN 0.829 nan 8.190 nan 0.000 0.466 248 M N 3.387 123.032 119.600 0.075 0.000 2.530 248 M HA 0.580 5.059 4.480 -0.002 0.000 0.307 248 M C -0.602 175.821 176.300 0.206 0.000 1.161 248 M CA -0.325 55.074 55.300 0.165 0.000 0.903 248 M CB 2.795 35.594 32.600 0.331 0.000 1.711 248 M HN 0.551 nan 8.290 nan 0.000 0.451 249 T N 0.480 115.101 114.554 0.111 0.000 2.893 249 T HA 0.494 4.843 4.350 -0.002 0.000 0.293 249 T C -1.606 173.064 174.700 -0.051 0.000 1.027 249 T CA -0.615 61.531 62.100 0.078 0.000 0.988 249 T CB 1.760 70.613 68.868 -0.025 0.000 1.043 249 T HN 0.549 nan 8.240 nan 0.000 0.461 250 D N 0.583 120.945 120.400 -0.063 0.000 2.863 250 D HA 0.659 5.298 4.640 -0.002 0.000 0.245 250 D C 0.009 176.264 176.300 -0.075 0.000 1.211 250 D CA 0.381 54.223 54.000 -0.264 0.000 0.888 250 D CB 1.650 41.910 40.800 -0.900 0.000 1.483 250 D HN 0.969 nan 8.370 nan 0.000 0.533 251 G N 2.795 111.555 108.800 -0.067 0.000 2.334 251 G HA2 0.040 3.999 3.960 -0.002 0.000 0.315 251 G HA3 0.040 3.999 3.960 -0.002 0.000 0.315 251 G C -2.952 171.939 174.900 -0.014 0.000 1.284 251 G CA -1.022 44.064 45.100 -0.024 0.000 0.985 251 G HN 0.407 nan 8.290 nan 0.000 0.504 252 P HA 0.400 nan 4.420 nan 0.000 0.266 252 P C 0.773 178.099 177.300 0.042 0.000 1.195 252 P CA 0.872 63.949 63.100 -0.039 0.000 0.768 252 P CB 1.027 32.655 31.700 -0.120 0.000 0.838 253 A N 3.108 125.937 122.820 0.015 0.000 2.123 253 A HA -0.082 4.237 4.320 -0.002 0.000 0.214 253 A C 1.062 178.578 177.584 -0.113 0.000 1.152 253 A CA 1.038 53.109 52.037 0.056 0.000 0.728 253 A CB -0.814 18.207 19.000 0.034 0.000 0.814 253 A HN 0.675 nan 8.150 nan 0.000 0.464 254 N N -1.091 117.496 118.700 -0.188 0.000 2.238 254 N HA 0.160 4.899 4.740 -0.002 0.000 0.235 254 N C -0.412 174.806 175.510 -0.488 0.000 1.209 254 N CA -0.320 52.597 53.050 -0.220 0.000 0.879 254 N CB -0.033 38.399 38.487 -0.092 0.000 1.136 254 N HN 0.308 nan 8.380 nan 0.000 0.517 255 N N 0.065 118.271 118.700 -0.823 0.000 3.339 255 N HA 0.180 4.919 4.740 -0.002 0.000 0.275 255 N C -1.492 173.284 175.510 -1.222 0.000 1.514 255 N CA -0.562 51.564 53.050 -1.540 0.000 0.879 255 N CB 1.766 39.782 38.487 -0.784 0.000 1.557 255 N HN 0.064 nan 8.380 nan 0.000 0.524 256 R N 0.639 120.347 120.500 -1.320 0.000 2.538 256 R HA 0.365 4.704 4.340 -0.002 0.000 0.282 256 R C -0.506 175.710 176.300 -0.140 0.000 1.009 256 R CA 0.459 56.283 56.100 -0.460 0.000 1.063 256 R CB 0.012 30.191 30.300 -0.201 0.000 0.945 256 R HN 0.510 nan 8.270 nan 0.000 0.414 257 A N 2.929 125.760 122.820 0.019 0.000 2.486 257 A HA 0.748 5.067 4.320 -0.002 0.000 0.289 257 A C -1.317 176.300 177.584 0.055 0.000 1.176 257 A CA -0.503 51.545 52.037 0.019 0.000 0.757 257 A CB 1.739 20.739 19.000 -0.000 0.000 1.337 257 A HN 0.781 nan 8.150 nan 0.000 0.423 258 A N 0.863 123.758 122.820 0.125 0.000 2.444 258 A HA 0.610 4.929 4.320 -0.002 0.000 0.332 258 A C -0.011 177.767 177.584 0.323 0.000 1.430 258 A CA -0.152 52.023 52.037 0.230 0.000 0.975 258 A CB -0.591 18.634 19.000 0.375 0.000 1.147 258 A HN 0.668 nan 8.150 nan 0.000 0.524 259 T N 2.878 117.518 114.554 0.145 0.000 2.829 259 T HA 0.487 4.835 4.350 -0.002 0.000 0.282 259 T C -0.147 174.565 174.700 0.021 0.000 0.990 259 T CA -0.219 61.949 62.100 0.112 0.000 1.028 259 T CB 0.879 69.746 68.868 -0.003 0.000 0.951 259 T HN 0.629 nan 8.240 nan 0.000 0.460 260 K N 2.233 122.639 120.400 0.010 0.000 2.426 260 K HA 0.558 4.877 4.320 -0.002 0.000 0.251 260 K C -0.992 175.496 176.600 -0.186 0.000 0.941 260 K CA -0.978 55.199 56.287 -0.184 0.000 0.808 260 K CB 2.058 34.268 32.500 -0.482 0.000 1.265 260 K HN 0.353 nan 8.250 nan 0.000 0.432 261 I N 3.865 124.265 120.570 -0.285 0.000 2.321 261 I HA 0.374 4.543 4.170 -0.002 0.000 0.291 261 I C -0.086 175.770 176.117 -0.435 0.000 0.998 261 I CA -0.491 60.569 61.300 -0.400 0.000 1.227 261 I CB 0.676 38.348 38.000 -0.547 0.000 1.368 261 I HN 0.491 nan 8.210 nan 0.000 0.466 262 I N 6.634 126.927 120.570 -0.462 0.000 2.404 262 I HA 0.300 4.468 4.170 -0.002 0.000 0.293 262 I C -0.989 174.697 176.117 -0.719 0.000 0.992 262 I CA -0.783 60.201 61.300 -0.526 0.000 1.149 262 I CB 1.484 39.188 38.000 -0.492 0.000 1.315 262 I HN 0.327 nan 8.210 nan 0.000 0.446 263 Y N 5.707 125.725 120.300 -0.469 0.000 2.353 263 Y HA 0.477 5.025 4.550 -0.002 0.000 0.340 263 Y C -0.416 175.241 175.900 -0.405 0.000 0.972 263 Y CA -0.467 57.452 58.100 -0.302 0.000 1.157 263 Y CB 0.791 39.142 38.460 -0.182 0.000 1.157 263 Y HN 0.308 nan 8.280 nan 0.000 0.495 264 F N 2.482 122.456 119.950 0.040 0.000 2.458 264 F HA 0.577 5.102 4.527 -0.002 0.000 0.330 264 F C 0.008 175.772 175.800 -0.060 0.000 1.082 264 F CA -1.058 56.933 58.000 -0.014 0.000 0.995 264 F CB 1.770 40.756 39.000 -0.024 0.000 1.170 264 F HN 0.211 nan 8.300 nan 0.000 0.478 265 K N 1.634 122.079 120.400 0.075 0.000 2.541 265 K HA 0.283 4.601 4.320 -0.002 0.000 0.250 265 K C -0.592 175.882 176.600 -0.210 0.000 0.950 265 K CA -0.418 55.815 56.287 -0.090 0.000 0.805 265 K CB 1.024 33.449 32.500 -0.124 0.000 1.166 265 K HN 0.757 nan 8.250 nan 0.000 0.430 266 E N 2.501 122.403 120.200 -0.496 0.000 2.440 266 E HA -0.280 4.069 4.350 -0.002 0.000 0.246 266 E C 0.477 176.624 176.600 -0.755 0.000 1.165 266 E CA 0.836 56.544 56.400 -1.154 0.000 0.726 266 E CB -1.397 27.962 29.700 -0.568 0.000 1.271 266 E HN 1.145 nan 8.360 nan 0.000 0.397 267 G N -0.172 108.391 108.800 -0.395 0.000 2.184 267 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.264 267 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.264 267 G C 0.139 175.092 174.900 0.088 0.000 0.975 267 G CA 0.864 45.908 45.100 -0.094 0.000 0.642 267 G HN 0.279 nan 8.290 nan 0.000 0.536 268 K N 0.003 120.451 120.400 0.080 0.000 2.156 268 K HA 0.600 4.919 4.320 -0.002 0.000 0.271 268 K C 0.502 177.185 176.600 0.139 0.000 0.995 268 K CA -0.899 55.450 56.287 0.104 0.000 0.890 268 K CB 1.617 34.122 32.500 0.008 0.000 1.073 268 K HN 0.208 nan 8.250 nan 0.000 0.454 269 I N 3.937 124.552 120.570 0.074 0.000 2.517 269 I HA -0.115 4.053 4.170 -0.002 0.000 0.285 269 I C 1.316 177.374 176.117 -0.097 0.000 1.106 269 I CA 0.099 61.327 61.300 -0.121 0.000 1.402 269 I CB 0.675 38.598 38.000 -0.129 0.000 1.399 269 I HN 0.523 nan 8.210 nan 0.000 0.535 270 Q N 5.217 124.946 119.800 -0.118 0.000 2.297 270 Q HA 0.185 4.523 4.340 -0.002 0.000 0.203 270 Q C 0.319 176.265 176.000 -0.090 0.000 0.931 270 Q CA 0.812 56.566 55.803 -0.082 0.000 0.885 270 Q CB 0.377 29.076 28.738 -0.065 0.000 0.991 270 Q HN 0.588 nan 8.270 nan 0.000 0.498 271 K N -0.402 119.951 120.400 -0.079 0.000 2.622 271 K HA 0.428 4.747 4.320 -0.002 0.000 0.273 271 K C -1.805 174.797 176.600 0.002 0.000 0.957 271 K CA -0.297 55.961 56.287 -0.048 0.000 0.861 271 K CB 1.284 33.716 32.500 -0.113 0.000 1.405 271 K HN -0.069 nan 8.250 nan 0.000 0.406 272 I N 2.599 123.143 120.570 -0.044 0.000 2.498 272 I HA 0.353 4.521 4.170 -0.002 0.000 0.290 272 I C -0.774 175.308 176.117 -0.058 0.000 1.032 272 I CA -0.619 60.623 61.300 -0.097 0.000 1.073 272 I CB 2.142 40.027 38.000 -0.192 0.000 1.251 272 I HN 0.498 nan 8.210 nan 0.000 0.426 273 E N 5.153 125.332 120.200 -0.035 0.000 2.248 273 E HA 0.372 4.720 4.350 -0.002 0.000 0.267 273 E C -1.151 175.408 176.600 -0.069 0.000 0.877 273 E CA -0.845 55.561 56.400 0.011 0.000 0.759 273 E CB 2.468 32.281 29.700 0.188 0.000 1.182 273 E HN 0.502 nan 8.360 nan 0.000 0.418 274 E N 1.371 121.540 120.200 -0.051 0.000 2.383 274 E HA 0.079 4.428 4.350 -0.002 0.000 0.264 274 E C -0.277 176.367 176.600 0.073 0.000 1.050 274 E CA -0.499 55.868 56.400 -0.055 0.000 0.896 274 E CB 0.821 30.490 29.700 -0.052 0.000 0.982 274 E HN 0.211 nan 8.360 nan 0.000 0.424 275 L N 2.309 123.555 121.223 0.040 0.000 2.540 275 L HA 0.113 4.452 4.340 -0.002 0.000 0.276 275 L C -0.535 176.473 176.870 0.231 0.000 1.212 275 L CA 0.680 55.610 54.840 0.150 0.000 0.893 275 L CB 0.106 42.196 42.059 0.052 0.000 1.138 275 L HN 0.577 nan 8.230 nan 0.000 0.491 276 A N 3.519 126.567 122.820 0.380 0.000 2.387 276 A HA 0.955 5.274 4.320 -0.002 0.000 0.303 276 A C 0.326 177.935 177.584 0.040 0.000 1.145 276 A CA -0.005 52.066 52.037 0.057 0.000 0.801 276 A CB 0.845 19.740 19.000 -0.175 0.000 1.342 276 A HN 1.798 nan 8.150 nan 0.000 0.440 277 G N 0.191 108.992 108.800 0.002 0.000 2.587 277 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.212 277 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.212 277 G C 0.001 174.933 174.900 0.053 0.000 1.327 277 G CA 0.158 45.267 45.100 0.014 0.000 0.898 277 G HN 0.853 nan 8.290 nan 0.000 0.551 278 N N 0.960 119.698 118.700 0.064 0.000 2.353 278 N HA 0.365 5.104 4.740 -0.002 0.000 0.185 278 N C 1.145 176.764 175.510 0.181 0.000 1.098 278 N CA 0.945 54.067 53.050 0.120 0.000 0.872 278 N CB 0.224 38.791 38.487 0.133 0.000 0.970 278 N HN 1.107 nan 8.380 nan 0.000 0.467 279 A N 0.756 123.596 122.820 0.033 0.000 2.488 279 A HA 0.072 4.391 4.320 -0.002 0.000 0.249 279 A C 1.017 178.674 177.584 0.123 0.000 1.083 279 A CA 0.002 51.973 52.037 -0.110 0.000 0.768 279 A CB 0.325 19.177 19.000 -0.248 0.000 1.017 279 A HN 0.235 nan 8.150 nan 0.000 0.496 280 Q N 0.064 120.034 119.800 0.284 0.000 2.408 280 Q HA 0.089 4.428 4.340 -0.002 0.000 0.205 280 Q C -0.292 176.010 176.000 0.503 0.000 0.919 280 Q CA 0.689 56.708 55.803 0.360 0.000 0.932 280 Q CB 0.303 29.210 28.738 0.281 0.000 1.058 280 Q HN 0.898 nan 8.270 nan 0.000 0.517 281 H N -0.769 118.462 119.070 0.268 0.000 3.121 281 H HA 0.330 4.885 4.556 -0.002 0.000 0.337 281 H C -1.893 173.507 175.328 0.121 0.000 1.198 281 H CA -0.595 55.600 56.048 0.245 0.000 1.274 281 H CB 1.050 31.043 29.762 0.385 0.000 1.954 281 H HN -0.118 nan 8.280 nan 0.000 0.531 282 I N 4.041 124.432 120.570 -0.298 0.000 2.499 282 I HA 0.336 4.504 4.170 -0.002 0.000 0.288 282 I C -0.815 175.197 176.117 -0.174 0.000 1.048 282 I CA -0.639 60.569 61.300 -0.153 0.000 1.062 282 I CB 1.686 39.616 38.000 -0.117 0.000 1.238 282 I HN 0.627 nan 8.210 nan 0.000 0.426 283 E N 4.695 124.876 120.200 -0.032 0.000 2.314 283 E HA 0.353 4.701 4.350 -0.002 0.000 0.272 283 E C -0.683 175.906 176.600 -0.017 0.000 0.884 283 E CA -0.661 55.738 56.400 -0.001 0.000 0.753 283 E CB 2.218 31.963 29.700 0.077 0.000 1.213 283 E HN 0.479 nan 8.360 nan 0.000 0.432 284 E N 0.092 120.283 120.200 -0.015 0.000 2.230 284 E HA -0.189 4.159 4.350 -0.002 0.000 0.206 284 E C -0.735 175.837 176.600 -0.048 0.000 1.309 284 E CA 0.159 56.539 56.400 -0.034 0.000 0.697 284 E CB -1.547 28.097 29.700 -0.093 0.000 1.146 284 E HN 0.407 nan 8.360 nan 0.000 0.363 285 c N 1.272 119.847 118.600 -0.041 0.000 2.653 285 c HA 0.175 4.743 4.570 -0.002 0.000 0.421 285 c C 1.146 175.220 174.090 -0.026 0.000 1.334 285 c CA -0.215 56.090 56.329 -0.040 0.000 1.885 285 c CB 0.385 42.862 42.510 -0.054 0.000 2.645 285 c HN 0.375 nan 8.230 nan 0.000 0.601 286 S N 2.144 117.845 115.700 0.002 0.000 2.422 286 S HA 0.469 4.938 4.470 -0.002 0.000 0.308 286 S C -0.369 174.261 174.600 0.050 0.000 1.097 286 S CA -0.470 57.753 58.200 0.038 0.000 1.099 286 S CB 0.427 63.679 63.200 0.086 0.000 0.976 286 S HN 0.842 nan 8.310 nan 0.000 0.471 287 c N 3.596 122.234 118.600 0.062 0.000 2.561 287 c HA 0.888 5.457 4.570 -0.002 0.000 0.319 287 c C -0.651 173.551 174.090 0.186 0.000 1.198 287 c CA -1.016 55.344 56.329 0.052 0.000 1.665 287 c CB 0.101 42.604 42.510 -0.011 0.000 2.258 287 c HN 0.962 nan 8.230 nan 0.000 0.493 288 Y N -0.541 119.809 120.300 0.083 0.000 2.609 288 Y HA 0.794 5.343 4.550 -0.002 0.000 0.336 288 Y C -0.323 175.700 175.900 0.205 0.000 1.129 288 Y CA -0.916 57.315 58.100 0.219 0.000 1.040 288 Y CB 0.917 39.562 38.460 0.308 0.000 1.310 288 Y HN 0.841 nan 8.280 nan 0.000 0.460 289 G N 0.640 109.633 108.800 0.321 0.000 2.416 289 G HA2 0.833 4.792 3.960 -0.002 0.000 0.329 289 G HA3 0.833 4.792 3.960 -0.002 0.000 0.329 289 G C -1.603 173.585 174.900 0.481 0.000 1.173 289 G CA -0.590 44.610 45.100 0.166 0.000 0.929 289 G HN 1.467 nan 8.290 nan 0.000 0.475 290 A N 0.092 123.142 122.820 0.383 0.000 2.582 290 A HA 0.727 5.046 4.320 -0.002 0.000 0.297 290 A C 0.526 178.263 177.584 0.254 0.000 1.059 290 A CA 0.377 52.716 52.037 0.502 0.000 0.705 290 A CB 0.756 20.087 19.000 0.551 0.000 1.279 290 A HN 2.589 nan 8.150 nan 0.000 0.404 291 G N 0.363 109.279 108.800 0.193 0.000 2.305 291 G HA2 0.207 4.166 3.960 -0.002 0.000 0.287 291 G HA3 0.207 4.166 3.960 -0.002 0.000 0.287 291 G C 1.813 176.739 174.900 0.043 0.000 1.036 291 G CA 1.593 46.748 45.100 0.092 0.000 0.887 291 G HN 2.990 nan 8.290 nan 0.000 0.505 292 G N -3.270 105.545 108.800 0.025 0.000 2.189 292 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.267 292 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.267 292 G C 0.420 175.203 174.900 -0.195 0.000 0.975 292 G CA 0.791 45.795 45.100 -0.160 0.000 0.644 292 G HN 1.683 nan 8.290 nan 0.000 0.537 293 V N 0.991 120.858 119.914 -0.078 0.000 2.628 293 V HA 0.668 4.786 4.120 -0.002 0.000 0.306 293 V C 0.343 176.380 176.094 -0.096 0.000 1.045 293 V CA -0.866 61.387 62.300 -0.078 0.000 0.905 293 V CB 1.964 33.764 31.823 -0.038 0.000 0.997 293 V HN 0.275 nan 8.190 nan 0.000 0.436 294 I N 4.288 124.789 120.570 -0.116 0.000 2.354 294 I HA 0.439 4.607 4.170 -0.002 0.000 0.292 294 I C -0.016 175.971 176.117 -0.216 0.000 0.989 294 I CA -0.438 60.759 61.300 -0.171 0.000 1.188 294 I CB 1.278 39.213 38.000 -0.109 0.000 1.342 294 I HN 0.444 nan 8.210 nan 0.000 0.457 295 K N 5.269 125.421 120.400 -0.413 0.000 2.206 295 K HA 0.581 4.899 4.320 -0.002 0.000 0.264 295 K C -1.406 175.043 176.600 -0.253 0.000 0.967 295 K CA -0.534 55.553 56.287 -0.334 0.000 0.844 295 K CB 1.749 34.025 32.500 -0.374 0.000 1.099 295 K HN 0.557 nan 8.250 nan 0.000 0.441 296 c N 4.103 122.630 118.600 -0.123 0.000 2.319 296 c HA 0.490 5.059 4.570 -0.002 0.000 0.323 296 c C -0.475 173.589 174.090 -0.045 0.000 1.277 296 c CA -0.968 55.318 56.329 -0.072 0.000 1.517 296 c CB -0.344 42.119 42.510 -0.078 0.000 2.206 296 c HN 0.656 nan 8.230 nan 0.000 0.486 297 I N 3.323 123.886 120.570 -0.012 0.000 2.330 297 I HA 0.463 4.632 4.170 -0.002 0.000 0.289 297 I C 0.385 176.491 176.117 -0.019 0.000 1.001 297 I CA 0.515 61.808 61.300 -0.012 0.000 1.193 297 I CB 0.572 38.578 38.000 0.010 0.000 1.345 297 I HN 0.730 nan 8.210 nan 0.000 0.461 298 c N 4.424 123.000 118.600 -0.039 0.000 3.082 298 c HA 0.703 5.272 4.570 -0.002 0.000 0.384 298 c C 0.160 174.238 174.090 -0.020 0.000 1.832 298 c CA -1.023 55.283 56.329 -0.038 0.000 1.605 298 c CB 1.808 44.284 42.510 -0.056 0.000 2.303 298 c HN 0.731 nan 8.230 nan 0.000 0.473 299 R N 1.165 121.665 120.500 0.000 0.000 2.476 299 R HA 0.358 4.697 4.340 -0.002 0.000 0.305 299 R C -1.768 174.607 176.300 0.125 0.000 0.965 299 R CA -0.068 56.057 56.100 0.042 0.000 0.867 299 R CB 0.986 31.291 30.300 0.008 0.000 1.176 299 R HN 0.830 nan 8.270 nan 0.000 0.447 300 D N 3.287 123.788 120.400 0.169 0.000 2.411 300 D HA 0.051 4.690 4.640 -0.002 0.000 0.225 300 D C 0.048 176.494 176.300 0.243 0.000 1.156 300 D CA -0.130 54.043 54.000 0.288 0.000 0.874 300 D CB 1.088 42.083 40.800 0.325 0.000 1.034 300 D HN 0.621 nan 8.370 nan 0.000 0.502 301 N N 3.212 122.081 118.700 0.282 0.000 2.412 301 N HA -0.009 4.730 4.740 -0.002 0.000 0.184 301 N C 0.847 176.356 175.510 -0.002 0.000 1.101 301 N CA 0.157 53.266 53.050 0.097 0.000 0.881 301 N CB 0.081 38.638 38.487 0.118 0.000 0.969 301 N HN 0.499 nan 8.380 nan 0.000 0.459 302 W N 0.751 121.861 121.300 -0.317 0.000 2.587 302 W HA 0.219 4.878 4.660 -0.001 0.000 0.307 302 W C 1.260 177.725 176.519 -0.091 0.000 1.138 302 W CA 1.204 58.389 57.345 -0.267 0.000 1.450 302 W CB -0.031 29.243 29.460 -0.310 0.000 1.149 302 W HN -0.177 nan 8.180 nan 0.000 0.512 303 K N -1.191 119.212 120.400 0.004 0.000 2.424 303 K HA 0.249 4.567 4.320 -0.002 0.000 0.200 303 K C 0.773 177.329 176.600 -0.073 0.000 1.279 303 K CA 0.731 56.918 56.287 -0.168 0.000 0.918 303 K CB -0.254 31.985 32.500 -0.435 0.000 1.287 303 K HN 0.011 nan 8.250 nan 0.000 0.502 304 G N 0.606 109.411 108.800 0.008 0.000 2.353 304 G HA2 0.423 4.382 3.960 -0.002 0.000 0.284 304 G HA3 0.423 4.382 3.960 -0.002 0.000 0.284 304 G C 0.542 175.475 174.900 0.055 0.000 1.172 304 G CA 0.122 45.232 45.100 0.017 0.000 0.854 304 G HN 0.167 nan 8.290 nan 0.000 0.485 305 A N 2.615 125.442 122.820 0.011 0.000 2.147 305 A HA 0.145 4.463 4.320 -0.002 0.000 0.211 305 A C 1.274 178.877 177.584 0.031 0.000 1.160 305 A CA 0.029 52.078 52.037 0.019 0.000 0.781 305 A CB -0.266 18.731 19.000 -0.006 0.000 0.842 305 A HN 0.709 nan 8.150 nan 0.000 0.475 306 N N 0.683 119.410 118.700 0.045 0.000 2.530 306 N HA 0.214 4.952 4.740 -0.002 0.000 0.277 306 N C -0.629 175.013 175.510 0.220 0.000 1.168 306 N CA -0.302 52.807 53.050 0.099 0.000 0.979 306 N CB 0.457 38.989 38.487 0.075 0.000 1.141 306 N HN 0.182 nan 8.380 nan 0.000 0.459 307 R N 0.721 121.313 120.500 0.154 0.000 2.297 307 R HA 0.370 4.709 4.340 -0.002 0.000 0.308 307 R C -2.227 174.082 176.300 0.016 0.000 1.029 307 R CA -1.583 54.572 56.100 0.092 0.000 0.929 307 R CB 0.734 31.044 30.300 0.016 0.000 1.046 307 R HN 0.468 nan 8.270 nan 0.000 0.461 308 P HA 0.027 nan 4.420 nan 0.000 0.269 308 P C -0.795 176.385 177.300 -0.200 0.000 1.209 308 P CA -0.130 62.700 63.100 -0.449 0.000 0.776 308 P CB 0.681 32.128 31.700 -0.422 0.000 0.876 309 V N 4.246 124.053 119.914 -0.178 0.000 2.525 309 V HA 0.386 4.505 4.120 -0.002 0.000 0.299 309 V C 0.096 176.148 176.094 -0.069 0.000 1.034 309 V CA -0.402 61.849 62.300 -0.082 0.000 0.863 309 V CB 1.552 33.357 31.823 -0.030 0.000 0.999 309 V HN 0.376 nan 8.190 nan 0.000 0.423 310 I N 3.606 124.144 120.570 -0.054 0.000 2.354 310 I HA 0.445 4.614 4.170 -0.002 0.000 0.292 310 I C 0.076 176.185 176.117 -0.014 0.000 0.989 310 I CA -0.113 61.177 61.300 -0.016 0.000 1.188 310 I CB 2.011 39.985 38.000 -0.044 0.000 1.342 310 I HN 0.518 nan 8.210 nan 0.000 0.457 311 T N 7.303 121.871 114.554 0.023 0.000 2.758 311 T HA 0.602 4.950 4.350 -0.002 0.000 0.285 311 T C -0.173 174.555 174.700 0.048 0.000 0.981 311 T CA -0.286 61.818 62.100 0.005 0.000 0.965 311 T CB 0.820 69.689 68.868 0.000 0.000 0.927 311 T HN 0.264 nan 8.240 nan 0.000 0.448 312 I N 2.743 123.326 120.570 0.022 0.000 2.406 312 I HA 0.300 4.469 4.170 -0.002 0.000 0.290 312 I C -0.235 175.906 176.117 0.041 0.000 0.999 312 I CA -0.841 60.504 61.300 0.076 0.000 1.124 312 I CB 1.743 39.778 38.000 0.058 0.000 1.289 312 I HN 0.472 nan 8.210 nan 0.000 0.441 313 D N 8.970 129.404 120.400 0.057 0.000 2.396 313 D HA 0.216 4.855 4.640 -0.002 0.000 0.225 313 D C -1.736 174.577 176.300 0.022 0.000 1.121 313 D CA -2.034 51.966 54.000 0.001 0.000 0.853 313 D CB 1.776 42.563 40.800 -0.022 0.000 1.043 313 D HN 0.242 nan 8.370 nan 0.000 0.500 314 P HA -0.000 nan 4.420 nan 0.000 0.236 314 P C 0.710 178.038 177.300 0.047 0.000 1.177 314 P CA 0.577 63.726 63.100 0.083 0.000 0.773 314 P CB 0.819 32.573 31.700 0.091 0.000 0.878 315 E N -0.202 120.004 120.200 0.010 0.000 2.042 315 E HA 0.070 4.419 4.350 -0.002 0.000 0.189 315 E C 2.090 178.655 176.600 -0.059 0.000 0.974 315 E CA 0.898 57.310 56.400 0.020 0.000 0.806 315 E CB -0.347 29.383 29.700 0.049 0.000 0.769 315 E HN 0.192 nan 8.360 nan 0.000 0.451 316 M N -0.033 119.520 119.600 -0.078 0.000 2.476 316 M HA 0.032 4.510 4.480 -0.002 0.000 0.262 316 M C 0.262 176.435 176.300 -0.212 0.000 1.079 316 M CA 0.558 55.791 55.300 -0.112 0.000 1.104 316 M CB -0.025 32.527 32.600 -0.081 0.000 1.409 316 M HN 0.115 nan 8.290 nan 0.000 0.467 317 M N 1.802 121.224 119.600 -0.296 0.000 2.298 317 M HA -0.160 4.319 4.480 -0.002 0.000 0.196 317 M C -0.332 175.680 176.300 -0.479 0.000 0.531 317 M CA 0.602 55.456 55.300 -0.743 0.000 0.459 317 M CB -2.278 29.623 32.600 -1.165 0.000 1.279 317 M HN 0.400 nan 8.290 nan 0.000 0.915 318 T N -2.628 111.869 114.554 -0.094 0.000 2.883 318 T HA 0.895 5.243 4.350 -0.002 0.000 0.296 318 T C -0.618 174.188 174.700 0.177 0.000 1.117 318 T CA -0.853 61.273 62.100 0.044 0.000 1.006 318 T CB 2.762 71.601 68.868 -0.048 0.000 1.191 318 T HN 0.511 nan 8.240 nan 0.000 0.508 319 H N -0.669 118.430 119.070 0.049 0.000 2.985 319 H HA 0.783 5.338 4.556 -0.002 0.000 0.360 319 H C -1.183 174.147 175.328 0.004 0.000 1.221 319 H CA -0.787 55.279 56.048 0.031 0.000 1.121 319 H CB 1.575 31.360 29.762 0.037 0.000 1.854 319 H HN 0.980 nan 8.280 nan 0.000 0.551 320 T N -0.935 113.593 114.554 -0.043 0.000 2.916 320 T HA 0.623 4.972 4.350 -0.002 0.000 0.292 320 T C -0.365 174.370 174.700 0.059 0.000 1.064 320 T CA -0.664 61.386 62.100 -0.082 0.000 1.011 320 T CB 1.663 70.501 68.868 -0.051 0.000 1.152 320 T HN 0.925 nan 8.240 nan 0.000 0.510 321 S N 0.147 115.866 115.700 0.031 0.000 2.546 321 S HA 0.847 5.316 4.470 -0.002 0.000 0.274 321 S C -0.941 173.658 174.600 -0.003 0.000 1.121 321 S CA -0.858 57.357 58.200 0.025 0.000 0.887 321 S CB 2.108 65.335 63.200 0.045 0.000 1.094 321 S HN 1.330 nan 8.310 nan 0.000 0.474 322 K N 0.598 120.973 120.400 -0.042 0.000 2.210 322 K HA 0.505 4.824 4.320 -0.002 0.000 0.256 322 K C -1.728 174.791 176.600 -0.135 0.000 0.854 322 K CA -0.970 55.318 56.287 0.002 0.000 0.706 322 K CB 0.289 32.830 32.500 0.067 0.000 1.474 322 K HN 0.537 nan 8.250 nan 0.000 0.371 323 Y N 0.636 120.944 120.300 0.014 0.000 2.509 323 Y HA 0.415 4.963 4.550 -0.002 0.000 0.341 323 Y C 0.183 176.086 175.900 0.005 0.000 1.038 323 Y CA -1.058 57.047 58.100 0.009 0.000 1.089 323 Y CB 1.560 40.020 38.460 0.000 0.000 1.241 323 Y HN 0.300 nan 8.280 nan 0.000 0.468 324 L N 1.979 123.290 121.223 0.147 0.000 2.601 324 L HA -0.169 4.169 4.340 -0.002 0.000 0.277 324 L C 0.625 177.548 176.870 0.088 0.000 1.219 324 L CA 0.043 54.936 54.840 0.088 0.000 0.915 324 L CB 0.332 42.425 42.059 0.057 0.000 1.160 324 L HN 0.975 nan 8.230 nan 0.000 0.494 325 c N 1.488 120.123 118.600 0.057 0.000 2.450 325 c HA -0.085 4.484 4.570 -0.002 0.000 0.279 325 c C 1.852 175.951 174.090 0.014 0.000 1.335 325 c CA 0.041 56.392 56.329 0.036 0.000 1.749 325 c CB -0.472 42.054 42.510 0.027 0.000 1.963 325 c HN 0.884 nan 8.230 nan 0.000 0.501 326 S N 1.126 116.831 115.700 0.009 0.000 2.558 326 S HA -0.029 4.440 4.470 -0.002 0.000 0.291 326 S C 1.446 176.037 174.600 -0.015 0.000 1.306 326 S CA -0.025 58.170 58.200 -0.009 0.000 1.056 326 S CB 0.398 63.588 63.200 -0.017 0.000 0.836 326 S HN 0.701 nan 8.310 nan 0.000 0.504 327 K N 2.707 123.093 120.400 -0.022 0.000 2.362 327 K HA -0.005 4.314 4.320 -0.002 0.000 0.200 327 K C 0.175 176.757 176.600 -0.031 0.000 1.046 327 K CA 0.719 56.989 56.287 -0.027 0.000 0.952 327 K CB -0.315 32.169 32.500 -0.028 0.000 0.753 327 K HN 0.382 nan 8.250 nan 0.000 0.466 328 V N 3.702 123.596 119.914 -0.034 0.000 2.381 328 V HA 0.106 4.224 4.120 -0.002 0.000 0.257 328 V C 0.198 176.267 176.094 -0.043 0.000 1.057 328 V CA -0.170 62.104 62.300 -0.043 0.000 1.013 328 V CB -0.063 31.729 31.823 -0.052 0.000 1.069 328 V HN 0.210 nan 8.190 nan 0.000 0.484 329 L N 5.064 126.263 121.223 -0.040 0.000 2.349 329 L HA 0.376 4.715 4.340 -0.002 0.000 0.275 329 L C 1.236 178.077 176.870 -0.047 0.000 1.115 329 L CA 0.061 54.882 54.840 -0.033 0.000 0.820 329 L CB 1.258 43.301 42.059 -0.027 0.000 1.135 329 L HN 0.768 nan 8.230 nan 0.000 0.445 330 T N -3.907 110.620 114.554 -0.045 0.000 3.058 330 T HA 0.134 4.483 4.350 -0.002 0.000 0.278 330 T C 0.231 174.903 174.700 -0.047 0.000 0.974 330 T CA -0.515 61.540 62.100 -0.076 0.000 0.893 330 T CB 0.152 68.947 68.868 -0.121 0.000 1.138 330 T HN 0.398 nan 8.240 nan 0.000 0.529 331 D N 1.870 122.263 120.400 -0.010 0.000 2.411 331 D HA 0.496 5.135 4.640 -0.002 0.000 0.251 331 D C -0.610 175.703 176.300 0.021 0.000 1.201 331 D CA 0.222 54.231 54.000 0.015 0.000 0.996 331 D CB 1.625 42.448 40.800 0.038 0.000 1.101 331 D HN 0.169 nan 8.370 nan 0.000 0.504 332 T N 0.775 115.357 114.554 0.047 0.000 3.011 332 T HA 0.345 4.694 4.350 -0.002 0.000 0.303 332 T C -0.496 174.245 174.700 0.069 0.000 0.997 332 T CA -0.678 61.457 62.100 0.059 0.000 1.007 332 T CB 1.225 70.145 68.868 0.087 0.000 1.017 332 T HN 0.175 nan 8.240 nan 0.000 0.443 333 S N 2.993 118.727 115.700 0.057 0.000 2.632 333 S HA 0.704 5.173 4.470 -0.002 0.000 0.267 333 S C 0.299 174.916 174.600 0.028 0.000 1.276 333 S CA -1.014 57.212 58.200 0.044 0.000 0.998 333 S CB 0.627 63.852 63.200 0.041 0.000 0.953 333 S HN 0.819 nan 8.310 nan 0.000 0.547 334 R N 0.061 120.571 120.500 0.017 0.000 2.739 334 R HA 0.618 4.957 4.340 -0.002 0.000 0.271 334 R C -3.406 172.892 176.300 -0.002 0.000 1.010 334 R CA -1.977 54.125 56.100 0.003 0.000 0.897 334 R CB 0.852 31.150 30.300 -0.004 0.000 1.236 334 R HN 0.317 nan 8.270 nan 0.000 0.466 335 P HA 0.115 nan 4.420 nan 0.000 0.289 335 P C -0.862 176.429 177.300 -0.015 0.000 1.299 335 P CA -0.608 62.484 63.100 -0.013 0.000 0.766 335 P CB 0.363 32.051 31.700 -0.019 0.000 1.226 336 N N 0.471 119.162 118.700 -0.016 0.000 2.395 336 N HA 0.001 4.739 4.740 -0.002 0.000 0.246 336 N C -0.129 175.367 175.510 -0.023 0.000 1.246 336 N CA 0.525 53.564 53.050 -0.018 0.000 0.879 336 N CB -0.608 37.869 38.487 -0.016 0.000 1.098 336 N HN 0.310 nan 8.380 nan 0.000 0.444 337 D N 1.967 122.353 120.400 -0.025 0.000 2.493 337 D HA 0.078 4.716 4.640 -0.002 0.000 0.240 337 D C -1.599 174.685 176.300 -0.027 0.000 1.142 337 D CA -0.346 53.637 54.000 -0.028 0.000 0.872 337 D CB 0.181 40.963 40.800 -0.030 0.000 1.173 337 D HN 0.356 nan 8.370 nan 0.000 0.467 338 P HA 0.104 nan 4.420 nan 0.000 0.282 338 P C 0.731 178.015 177.300 -0.027 0.000 1.287 338 P CA -0.336 62.746 63.100 -0.029 0.000 0.792 338 P CB 0.476 32.156 31.700 -0.035 0.000 1.163 339 T N -2.964 111.574 114.554 -0.026 0.000 2.951 339 T HA -0.021 4.328 4.350 -0.002 0.000 0.268 339 T C 0.430 175.115 174.700 -0.025 0.000 1.073 339 T CA 0.737 62.823 62.100 -0.024 0.000 1.134 339 T CB -0.698 68.157 68.868 -0.021 0.000 0.884 339 T HN 0.429 nan 8.240 nan 0.000 0.479 340 N N 0.106 118.790 118.700 -0.027 0.000 2.260 340 N HA 0.601 5.340 4.740 -0.002 0.000 0.293 340 N C -0.007 175.483 175.510 -0.032 0.000 1.058 340 N CA -0.661 52.372 53.050 -0.027 0.000 0.824 340 N CB 1.925 40.396 38.487 -0.026 0.000 1.551 340 N HN 0.288 nan 8.380 nan 0.000 0.475 341 G N 0.041 108.823 108.800 -0.029 0.000 2.508 341 G HA2 0.267 4.226 3.960 -0.002 0.000 0.278 341 G HA3 0.267 4.226 3.960 -0.002 0.000 0.278 341 G C -0.748 174.129 174.900 -0.039 0.000 1.389 341 G CA -0.328 44.752 45.100 -0.033 0.000 1.050 341 G HN 0.648 nan 8.290 nan 0.000 0.522 342 N N -2.224 116.449 118.700 -0.046 0.000 2.549 342 N HA 0.206 4.945 4.740 -0.002 0.000 0.290 342 N C 0.471 175.967 175.510 -0.024 0.000 1.122 342 N CA -0.808 52.206 53.050 -0.060 0.000 0.885 342 N CB 1.165 39.579 38.487 -0.121 0.000 1.455 342 N HN 0.309 nan 8.380 nan 0.000 0.521 343 c N 1.224 119.834 118.600 0.016 0.000 2.456 343 c HA 0.083 4.652 4.570 -0.002 0.000 0.279 343 c C 0.855 175.026 174.090 0.134 0.000 1.427 343 c CA 0.297 56.672 56.329 0.075 0.000 1.778 343 c CB -0.599 41.942 42.510 0.052 0.000 1.842 343 c HN 0.727 nan 8.230 nan 0.000 0.531 344 D N -0.320 120.120 120.400 0.068 0.000 2.556 344 D HA 0.383 5.022 4.640 -0.002 0.000 0.237 344 D C 0.101 176.414 176.300 0.022 0.000 1.296 344 D CA 0.432 54.494 54.000 0.103 0.000 0.807 344 D CB 0.855 41.686 40.800 0.053 0.000 1.084 344 D HN 0.447 nan 8.370 nan 0.000 0.510 345 A N 1.602 124.293 122.820 -0.216 0.000 2.604 345 A HA 0.566 4.885 4.320 -0.002 0.000 0.295 345 A C -2.888 174.164 177.584 -0.887 0.000 1.067 345 A CA -1.160 50.624 52.037 -0.421 0.000 0.683 345 A CB 1.892 20.755 19.000 -0.229 0.000 1.281 345 A HN -0.249 nan 8.150 nan 0.000 0.407 346 P HA 0.316 nan 4.420 nan 0.000 0.271 346 P C -0.726 176.342 177.300 -0.387 0.000 1.216 346 P CA 0.417 63.084 63.100 -0.721 0.000 0.771 346 P CB 0.449 31.914 31.700 -0.391 0.000 0.864 347 I N 3.043 123.447 120.570 -0.276 0.000 2.315 347 I HA 0.169 4.338 4.170 -0.002 0.000 0.291 347 I C 1.452 177.496 176.117 -0.123 0.000 1.006 347 I CA -0.326 60.873 61.300 -0.168 0.000 1.265 347 I CB 1.238 39.166 38.000 -0.121 0.000 1.387 347 I HN 0.351 nan 8.210 nan 0.000 0.475 348 T N 2.429 116.914 114.554 -0.114 0.000 2.824 348 T HA 0.838 5.186 4.350 -0.002 0.000 0.277 348 T C 0.308 174.974 174.700 -0.058 0.000 0.975 348 T CA -0.178 61.869 62.100 -0.090 0.000 0.966 348 T CB 1.794 70.602 68.868 -0.101 0.000 1.054 348 T HN 1.071 nan 8.240 nan 0.000 0.533 349 G N -1.579 107.197 108.800 -0.041 0.000 2.497 349 G HA2 0.501 4.460 3.960 -0.002 0.000 0.686 349 G HA3 0.501 4.460 3.960 -0.002 0.000 0.686 349 G C -0.007 174.886 174.900 -0.012 0.000 1.288 349 G CA -0.182 44.903 45.100 -0.026 0.000 0.899 349 G HN 2.634 nan 8.290 nan 0.000 0.608 350 G N -1.716 107.081 108.800 -0.005 0.000 2.650 350 G HA2 0.542 4.500 3.960 -0.002 0.000 0.686 350 G HA3 0.542 4.500 3.960 -0.002 0.000 0.686 350 G C -0.231 174.676 174.900 0.012 0.000 1.205 350 G CA 0.987 46.090 45.100 0.005 0.000 0.781 350 G HN 2.607 nan 8.290 nan 0.000 0.648 351 S N 1.164 116.875 115.700 0.018 0.000 2.537 351 S HA 0.840 5.309 4.470 -0.002 0.000 0.271 351 S C -2.271 172.347 174.600 0.030 0.000 1.148 351 S CA -0.094 58.120 58.200 0.022 0.000 0.868 351 S CB 2.405 65.615 63.200 0.016 0.000 1.115 351 S HN 0.749 nan 8.310 nan 0.000 0.461 352 P HA 0.348 nan 4.420 nan 0.000 0.275 352 P C -0.829 176.491 177.300 0.033 0.000 1.310 352 P CA 0.039 63.157 63.100 0.029 0.000 0.904 352 P CB 0.033 31.748 31.700 0.026 0.000 1.381 353 D N 1.756 122.181 120.400 0.043 0.000 2.177 353 D HA 0.168 4.807 4.640 -0.002 0.000 0.247 353 D C -1.498 174.834 176.300 0.053 0.000 1.063 353 D CA -1.723 52.308 54.000 0.052 0.000 0.867 353 D CB 1.584 42.426 40.800 0.069 0.000 1.168 353 D HN 0.092 nan 8.370 nan 0.000 0.445 354 P HA 0.082 nan 4.420 nan 0.000 0.231 354 P C 0.335 177.677 177.300 0.069 0.000 1.168 354 P CA 0.352 63.486 63.100 0.058 0.000 0.779 354 P CB 0.856 32.588 31.700 0.054 0.000 0.844 355 G N -1.685 107.162 108.800 0.079 0.000 2.338 355 G HA2 0.411 4.370 3.960 -0.002 0.000 0.295 355 G HA3 0.411 4.370 3.960 -0.002 0.000 0.295 355 G C -2.418 172.541 174.900 0.098 0.000 1.461 355 G CA -0.298 44.851 45.100 0.082 0.000 0.817 355 G HN 0.016 nan 8.290 nan 0.000 0.556 356 V N -0.037 119.917 119.914 0.066 0.000 2.932 356 V HA 0.704 4.823 4.120 -0.002 0.000 0.307 356 V C -0.179 175.834 176.094 -0.136 0.000 1.147 356 V CA -1.015 61.315 62.300 0.050 0.000 0.951 356 V CB 1.912 33.834 31.823 0.164 0.000 1.031 356 V HN 1.045 nan 8.190 nan 0.000 0.426 357 K N 3.578 123.649 120.400 -0.547 0.000 2.448 357 K HA 0.559 4.877 4.320 -0.002 0.000 0.278 357 K C 0.075 176.588 176.600 -0.145 0.000 1.009 357 K CA 0.938 56.927 56.287 -0.496 0.000 0.995 357 K CB 0.672 32.589 32.500 -0.971 0.000 0.917 357 K HN 1.008 nan 8.250 nan 0.000 0.481 358 G N 2.484 111.268 108.800 -0.028 0.000 2.782 358 G HA2 0.673 4.631 3.960 -0.002 0.000 0.304 358 G HA3 0.673 4.631 3.960 -0.002 0.000 0.304 358 G C -1.570 173.423 174.900 0.155 0.000 1.315 358 G CA -0.772 44.391 45.100 0.104 0.000 0.791 358 G HN 0.669 nan 8.290 nan 0.000 0.519 359 F N -2.367 117.540 119.950 -0.072 0.000 2.817 359 F HA 0.914 5.440 4.527 -0.002 0.000 0.317 359 F C -0.686 175.040 175.800 -0.124 0.000 1.168 359 F CA -1.069 56.855 58.000 -0.127 0.000 0.911 359 F CB 1.295 40.177 39.000 -0.196 0.000 1.337 359 F HN 1.389 nan 8.300 nan 0.000 0.464 360 A N 0.735 123.393 122.820 -0.271 0.000 2.608 360 A HA 0.764 5.083 4.320 -0.002 0.000 0.292 360 A C -2.463 175.040 177.584 -0.135 0.000 1.066 360 A CA -0.674 51.204 52.037 -0.265 0.000 0.676 360 A CB 1.029 19.950 19.000 -0.131 0.000 1.277 360 A HN 0.735 nan 8.150 nan 0.000 0.413 361 F N 0.677 120.736 119.950 0.181 0.000 2.426 361 F HA 0.619 5.144 4.527 -0.002 0.000 0.348 361 F C -0.183 175.744 175.800 0.212 0.000 1.124 361 F CA -0.330 57.721 58.000 0.085 0.000 1.008 361 F CB 1.840 40.852 39.000 0.020 0.000 1.139 361 F HN 0.347 nan 8.300 nan 0.000 0.452 362 L N 3.733 125.226 121.223 0.451 0.000 2.316 362 L HA 0.468 4.807 4.340 -0.002 0.000 0.280 362 L C -0.897 176.161 176.870 0.313 0.000 1.006 362 L CA -0.326 54.704 54.840 0.317 0.000 0.836 362 L CB 1.493 43.696 42.059 0.240 0.000 1.221 362 L HN 0.494 nan 8.230 nan 0.000 0.418 363 D N 2.714 123.253 120.400 0.232 0.000 3.285 363 D HA 0.375 5.014 4.640 -0.002 0.000 0.273 363 D C 0.683 177.058 176.300 0.124 0.000 1.295 363 D CA 0.679 54.796 54.000 0.195 0.000 0.762 363 D CB 0.630 41.563 40.800 0.222 0.000 1.379 363 D HN 0.665 nan 8.370 nan 0.000 0.612 364 G N 1.646 110.503 108.800 0.095 0.000 2.622 364 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.307 364 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.307 364 G C 1.062 175.983 174.900 0.036 0.000 1.226 364 G CA 0.564 45.698 45.100 0.057 0.000 0.997 364 G HN 0.385 nan 8.290 nan 0.000 0.551 365 E N 0.951 121.164 120.200 0.021 0.000 2.204 365 E HA -0.096 4.253 4.350 -0.002 0.000 0.195 365 E C 1.768 178.360 176.600 -0.012 0.000 0.990 365 E CA 1.078 57.475 56.400 -0.006 0.000 0.821 365 E CB -0.283 29.413 29.700 -0.007 0.000 0.750 365 E HN 0.425 nan 8.360 nan 0.000 0.477 366 N N 1.246 119.969 118.700 0.038 0.000 3.111 366 N HA -0.009 4.730 4.740 -0.002 0.000 0.302 366 N C -1.325 174.278 175.510 0.154 0.000 1.317 366 N CA 0.022 53.124 53.050 0.087 0.000 1.151 366 N CB 0.032 38.584 38.487 0.109 0.000 1.456 366 N HN -0.197 nan 8.380 nan 0.000 0.547 367 S N 0.375 116.104 115.700 0.049 0.000 2.454 367 S HA 0.489 4.957 4.470 -0.002 0.000 0.306 367 S C -1.122 173.494 174.600 0.026 0.000 1.100 367 S CA -0.569 57.706 58.200 0.124 0.000 1.087 367 S CB 0.848 64.091 63.200 0.073 0.000 1.019 367 S HN 0.320 nan 8.310 nan 0.000 0.480 368 W N 2.722 124.142 121.300 0.201 0.000 2.739 368 W HA 0.606 5.266 4.660 -0.001 0.000 0.331 368 W C -1.118 175.424 176.519 0.039 0.000 1.049 368 W CA -0.634 56.830 57.345 0.198 0.000 1.234 368 W CB 1.031 30.767 29.460 0.460 0.000 1.404 368 W HN 0.333 nan 8.180 nan 0.000 0.477 369 L N 3.509 124.810 121.223 0.130 0.000 2.313 369 L HA 0.781 5.120 4.340 -0.002 0.000 0.283 369 L C 0.681 177.385 176.870 -0.276 0.000 1.013 369 L CA -0.934 53.823 54.840 -0.140 0.000 0.816 369 L CB 1.122 43.108 42.059 -0.121 0.000 1.236 369 L HN 0.562 nan 8.230 nan 0.000 0.419 370 G N 2.674 111.086 108.800 -0.647 0.000 2.425 370 G HA2 0.770 4.729 3.960 -0.002 0.000 0.302 370 G HA3 0.770 4.729 3.960 -0.002 0.000 0.302 370 G C -0.686 173.886 174.900 -0.546 0.000 1.159 370 G CA -0.462 44.277 45.100 -0.602 0.000 0.865 370 G HN 0.804 nan 8.290 nan 0.000 0.515 371 R N -0.807 119.196 120.500 -0.829 0.000 2.712 371 R HA 0.571 4.910 4.340 -0.002 0.000 0.272 371 R C -0.294 175.495 176.300 -0.850 0.000 1.032 371 R CA -0.795 54.931 56.100 -0.623 0.000 0.874 371 R CB 0.320 30.436 30.300 -0.307 0.000 1.256 371 R HN 0.645 nan 8.270 nan 0.000 0.468 372 T N -0.726 113.620 114.554 -0.347 0.000 2.903 372 T HA 0.181 4.529 4.350 -0.002 0.000 0.314 372 T C 1.444 176.065 174.700 -0.132 0.000 1.078 372 T CA -0.453 61.571 62.100 -0.127 0.000 1.114 372 T CB 0.414 69.327 68.868 0.076 0.000 0.987 372 T HN 0.552 nan 8.240 nan 0.000 0.548 373 I N 1.122 121.655 120.570 -0.061 0.000 2.233 373 I HA -0.050 4.119 4.170 -0.002 0.000 0.243 373 I C 2.012 178.115 176.117 -0.023 0.000 1.093 373 I CA 0.686 61.958 61.300 -0.047 0.000 1.380 373 I CB -0.361 37.628 38.000 -0.018 0.000 1.067 373 I HN 0.736 nan 8.210 nan 0.000 0.413 374 S N 1.058 116.761 115.700 0.005 0.000 2.549 374 S HA 0.026 4.495 4.470 -0.002 0.000 0.283 374 S C 1.032 175.644 174.600 0.020 0.000 1.320 374 S CA -0.316 57.895 58.200 0.018 0.000 1.058 374 S CB 0.705 63.933 63.200 0.047 0.000 0.882 374 S HN 0.164 nan 8.310 nan 0.000 0.498 375 K N 2.709 123.117 120.400 0.013 0.000 2.288 375 K HA -0.009 4.310 4.320 -0.002 0.000 0.201 375 K C 0.683 177.301 176.600 0.031 0.000 1.048 375 K CA 1.133 57.427 56.287 0.012 0.000 0.956 375 K CB 0.064 32.566 32.500 0.003 0.000 0.746 375 K HN 0.576 nan 8.250 nan 0.000 0.461 376 D N -0.172 120.255 120.400 0.045 0.000 2.338 376 D HA 0.062 4.701 4.640 -0.002 0.000 0.224 376 D C 0.379 176.730 176.300 0.085 0.000 0.967 376 D CA 0.637 54.672 54.000 0.057 0.000 0.896 376 D CB 0.380 41.214 40.800 0.056 0.000 1.028 376 D HN -0.126 nan 8.370 nan 0.000 0.493 377 S N -0.489 115.280 115.700 0.116 0.000 2.638 377 S HA 0.448 4.916 4.470 -0.002 0.000 0.302 377 S C 0.033 174.760 174.600 0.213 0.000 1.096 377 S CA -0.744 57.562 58.200 0.177 0.000 0.953 377 S CB 2.300 65.654 63.200 0.257 0.000 1.107 377 S HN -0.059 nan 8.310 nan 0.000 0.503 378 R N 2.003 122.662 120.500 0.265 0.000 4.154 378 R HA 0.198 4.537 4.340 -0.002 0.000 0.186 378 R C -0.210 176.353 176.300 0.439 0.000 1.750 378 R CA -0.146 56.138 56.100 0.307 0.000 1.431 378 R CB -0.461 29.999 30.300 0.268 0.000 1.383 378 R HN 0.573 nan 8.270 nan 0.000 0.788 379 S N -0.797 115.094 115.700 0.319 0.000 2.548 379 S HA 0.808 5.276 4.470 -0.002 0.000 0.286 379 S C 0.191 174.863 174.600 0.120 0.000 1.098 379 S CA -0.365 57.956 58.200 0.203 0.000 0.930 379 S CB 2.324 65.489 63.200 -0.057 0.000 1.070 379 S HN 0.563 nan 8.310 nan 0.000 0.480 380 G N 0.538 109.401 108.800 0.106 0.000 2.846 380 G HA2 0.035 3.993 3.960 -0.002 0.000 0.660 380 G HA3 0.035 3.993 3.960 -0.002 0.000 0.660 380 G C -1.235 173.810 174.900 0.242 0.000 1.464 380 G CA -0.285 44.888 45.100 0.122 0.000 0.891 380 G HN 1.589 nan 8.290 nan 0.000 0.552 381 Y N 0.509 120.873 120.300 0.107 0.000 2.480 381 Y HA 0.543 5.092 4.550 -0.002 0.000 0.329 381 Y C -0.305 175.656 175.900 0.101 0.000 1.127 381 Y CA -0.201 57.967 58.100 0.113 0.000 1.037 381 Y CB 1.646 40.206 38.460 0.167 0.000 1.320 381 Y HN 1.008 nan 8.280 nan 0.000 0.446 382 E N 5.224 125.263 120.200 -0.268 0.000 2.317 382 E HA 0.563 4.912 4.350 -0.002 0.000 0.270 382 E C -1.612 174.910 176.600 -0.129 0.000 0.885 382 E CA -1.253 55.108 56.400 -0.065 0.000 0.760 382 E CB 2.311 31.977 29.700 -0.058 0.000 1.227 382 E HN 0.355 nan 8.360 nan 0.000 0.434 383 M N 3.032 122.669 119.600 0.062 0.000 2.205 383 M HA 0.422 4.901 4.480 -0.002 0.000 0.344 383 M C -0.960 175.561 176.300 0.369 0.000 1.085 383 M CA -0.719 54.651 55.300 0.117 0.000 1.001 383 M CB 0.836 33.427 32.600 -0.015 0.000 1.626 383 M HN 0.615 nan 8.290 nan 0.000 0.442 384 L N 2.814 124.211 121.223 0.291 0.000 2.356 384 L HA 0.510 4.849 4.340 -0.002 0.000 0.277 384 L C 0.102 176.910 176.870 -0.104 0.000 0.996 384 L CA -0.702 54.204 54.840 0.111 0.000 0.822 384 L CB 2.043 44.093 42.059 -0.015 0.000 1.256 384 L HN 0.616 nan 8.230 nan 0.000 0.413 385 K N 3.021 123.064 120.400 -0.593 0.000 2.284 385 K HA 0.446 4.764 4.320 -0.002 0.000 0.287 385 K C -1.107 175.205 176.600 -0.480 0.000 1.081 385 K CA -0.348 55.292 56.287 -1.079 0.000 0.910 385 K CB 0.870 32.435 32.500 -1.559 0.000 1.088 385 K HN 0.403 nan 8.250 nan 0.000 0.478 386 V N 7.611 127.324 119.914 -0.336 0.000 2.320 386 V HA 0.233 4.352 4.120 -0.002 0.000 0.268 386 V C -2.336 173.678 176.094 -0.133 0.000 1.021 386 V CA -2.064 60.129 62.300 -0.177 0.000 0.813 386 V CB 0.856 32.614 31.823 -0.108 0.000 1.054 386 V HN 0.809 nan 8.190 nan 0.000 0.444 387 P HA 0.105 nan 4.420 nan 0.000 0.262 387 P C 0.519 177.794 177.300 -0.041 0.000 1.182 387 P CA 0.578 63.629 63.100 -0.081 0.000 0.761 387 P CB 0.167 31.821 31.700 -0.076 0.000 0.795 388 N N 1.181 119.873 118.700 -0.014 0.000 2.741 388 N HA -0.242 4.497 4.740 -0.002 0.000 0.250 388 N C 0.989 176.501 175.510 0.005 0.000 1.115 388 N CA 1.034 54.086 53.050 0.004 0.000 0.724 388 N CB -1.545 36.941 38.487 -0.001 0.000 1.090 388 N HN 0.530 nan 8.380 nan 0.000 0.558 389 A N 0.470 123.292 122.820 0.003 0.000 1.986 389 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 389 A C 2.044 179.642 177.584 0.023 0.000 1.171 389 A CA 1.972 54.012 52.037 0.004 0.000 0.640 389 A CB -0.286 18.715 19.000 0.001 0.000 0.811 389 A HN 0.548 nan 8.150 nan 0.000 0.451 390 E N -0.966 119.257 120.200 0.039 0.000 2.358 390 E HA -0.101 4.247 4.350 -0.002 0.000 0.195 390 E C 1.574 178.196 176.600 0.038 0.000 1.010 390 E CA 1.440 57.869 56.400 0.047 0.000 0.856 390 E CB 0.103 29.841 29.700 0.064 0.000 0.795 390 E HN 0.778 nan 8.360 nan 0.000 0.504 391 T N -3.344 111.227 114.554 0.028 0.000 2.993 391 T HA 0.060 4.409 4.350 -0.002 0.000 0.260 391 T C 0.118 174.826 174.700 0.013 0.000 0.939 391 T CA -0.441 61.672 62.100 0.022 0.000 0.886 391 T CB 0.389 69.270 68.868 0.022 0.000 1.209 391 T HN -0.110 nan 8.240 nan 0.000 0.518 392 D N 1.946 122.351 120.400 0.008 0.000 2.414 392 D HA 0.313 4.952 4.640 -0.002 0.000 0.232 392 D C 1.487 177.785 176.300 -0.004 0.000 1.070 392 D CA -1.031 52.969 54.000 -0.000 0.000 0.839 392 D CB 1.233 42.030 40.800 -0.005 0.000 1.079 392 D HN 0.446 nan 8.370 nan 0.000 0.521 393 I N 0.705 121.272 120.570 -0.005 0.000 2.567 393 I HA -0.163 4.006 4.170 -0.002 0.000 0.257 393 I C 1.028 177.136 176.117 -0.015 0.000 1.184 393 I CA 0.949 62.243 61.300 -0.010 0.000 1.451 393 I CB -0.027 37.965 38.000 -0.012 0.000 1.089 393 I HN 0.282 nan 8.210 nan 0.000 0.441 394 Q N 1.832 121.623 119.800 -0.016 0.000 2.360 394 Q HA 0.120 4.459 4.340 -0.002 0.000 0.202 394 Q C 0.710 176.696 176.000 -0.023 0.000 0.915 394 Q CA 0.213 56.004 55.803 -0.019 0.000 0.943 394 Q CB 0.299 29.026 28.738 -0.017 0.000 1.064 394 Q HN 0.689 nan 8.270 nan 0.000 0.511 395 S N 0.091 115.777 115.700 -0.023 0.000 2.544 395 S HA 0.352 4.821 4.470 -0.002 0.000 0.290 395 S C 0.325 174.902 174.600 -0.038 0.000 1.276 395 S CA -0.140 58.042 58.200 -0.030 0.000 1.075 395 S CB 1.121 64.304 63.200 -0.028 0.000 0.849 395 S HN 0.250 nan 8.310 nan 0.000 0.494 396 G N 2.137 110.910 108.800 -0.045 0.000 2.714 396 G HA2 0.714 4.672 3.960 -0.002 0.000 0.292 396 G HA3 0.714 4.672 3.960 -0.002 0.000 0.292 396 G C -3.339 171.519 174.900 -0.069 0.000 1.308 396 G CA -2.104 42.966 45.100 -0.051 0.000 0.964 396 G HN 0.567 nan 8.290 nan 0.000 0.484 397 P HA 0.283 nan 4.420 nan 0.000 0.275 397 P C 0.661 177.907 177.300 -0.089 0.000 1.227 397 P CA -0.340 62.702 63.100 -0.096 0.000 0.781 397 P CB 1.071 32.728 31.700 -0.071 0.000 0.906 398 I N -0.706 119.789 120.570 -0.124 0.000 4.227 398 I HA 0.321 4.489 4.170 -0.002 0.000 0.334 398 I C 0.017 176.085 176.117 -0.081 0.000 1.341 398 I CA -0.097 61.146 61.300 -0.095 0.000 1.123 398 I CB 0.349 38.287 38.000 -0.103 0.000 1.097 398 I HN 0.269 nan 8.210 nan 0.000 0.399 399 S N 1.285 116.922 115.700 -0.105 0.000 2.587 399 S HA 0.523 4.992 4.470 -0.002 0.000 0.269 399 S C -1.469 173.157 174.600 0.043 0.000 1.154 399 S CA -0.824 57.366 58.200 -0.016 0.000 0.824 399 S CB 1.725 64.935 63.200 0.017 0.000 1.118 399 S HN 0.508 nan 8.310 nan 0.000 0.462 400 N N 0.411 119.216 118.700 0.175 0.000 2.329 400 N HA 0.445 5.184 4.740 -0.002 0.000 0.282 400 N C -1.777 173.940 175.510 0.344 0.000 1.198 400 N CA -0.591 52.606 53.050 0.245 0.000 0.790 400 N CB 2.217 40.787 38.487 0.138 0.000 1.579 400 N HN 0.855 nan 8.380 nan 0.000 0.475 401 Q N 1.449 121.478 119.800 0.381 0.000 2.269 401 Q HA 0.313 4.652 4.340 -0.002 0.000 0.263 401 Q C -1.614 174.556 176.000 0.283 0.000 0.983 401 Q CA -0.703 55.311 55.803 0.352 0.000 0.777 401 Q CB 2.069 31.085 28.738 0.463 0.000 1.273 401 Q HN 0.506 nan 8.270 nan 0.000 0.440 402 V N 6.193 126.251 119.914 0.240 0.000 2.479 402 V HA 0.010 4.129 4.120 -0.002 0.000 0.281 402 V C 0.999 177.275 176.094 0.304 0.000 1.031 402 V CA 0.218 62.652 62.300 0.224 0.000 1.038 402 V CB 0.572 32.496 31.823 0.168 0.000 0.981 402 V HN 0.828 nan 8.190 nan 0.000 0.478 403 I N 5.062 125.845 120.570 0.356 0.000 2.731 403 I HA 0.148 4.316 4.170 -0.002 0.000 0.260 403 I C 0.557 176.925 176.117 0.418 0.000 1.138 403 I CA 1.203 62.780 61.300 0.462 0.000 1.461 403 I CB 0.214 38.540 38.000 0.543 0.000 1.128 403 I HN 0.348 nan 8.210 nan 0.000 0.438 404 V N 3.004 123.126 119.914 0.347 0.000 2.569 404 V HA 0.239 4.357 4.120 -0.002 0.000 0.301 404 V C -0.524 175.679 176.094 0.182 0.000 1.044 404 V CA -1.246 61.224 62.300 0.283 0.000 0.874 404 V CB 1.872 33.879 31.823 0.306 0.000 1.002 404 V HN 0.391 nan 8.190 nan 0.000 0.424 405 N N 2.819 121.583 118.700 0.106 0.000 2.415 405 N HA -0.010 4.729 4.740 -0.002 0.000 0.248 405 N C 0.647 176.135 175.510 -0.036 0.000 1.271 405 N CA 0.061 53.122 53.050 0.019 0.000 0.913 405 N CB 0.221 38.685 38.487 -0.038 0.000 1.129 405 N HN 0.701 nan 8.380 nan 0.000 0.444 406 N N -0.567 118.101 118.700 -0.053 0.000 2.571 406 N HA -0.095 4.643 4.740 -0.002 0.000 0.189 406 N C -0.027 175.369 175.510 -0.190 0.000 1.154 406 N CA 0.083 53.079 53.050 -0.091 0.000 0.907 406 N CB 0.126 38.577 38.487 -0.060 0.000 0.977 406 N HN 0.523 nan 8.380 nan 0.000 0.449 407 Q N -0.194 119.475 119.800 -0.219 0.000 2.360 407 Q HA 0.192 4.531 4.340 -0.002 0.000 0.202 407 Q C -0.821 174.917 176.000 -0.436 0.000 0.915 407 Q CA 0.275 55.896 55.803 -0.305 0.000 0.943 407 Q CB 0.562 29.157 28.738 -0.239 0.000 1.064 407 Q HN 0.256 nan 8.270 nan 0.000 0.511 408 N N -0.934 117.532 118.700 -0.391 0.000 2.240 408 N HA 0.404 5.143 4.740 -0.002 0.000 0.302 408 N C -1.470 173.858 175.510 -0.303 0.000 1.106 408 N CA -0.734 52.093 53.050 -0.372 0.000 0.778 408 N CB 1.024 39.426 38.487 -0.141 0.000 1.431 408 N HN 0.077 nan 8.380 nan 0.000 0.479 409 W N 1.197 122.545 121.300 0.081 0.000 2.216 409 W HA 0.255 4.914 4.660 -0.002 0.000 0.326 409 W C 1.069 177.673 176.519 0.141 0.000 1.319 409 W CA -0.374 57.030 57.345 0.098 0.000 1.213 409 W CB 0.526 30.031 29.460 0.076 0.000 1.171 409 W HN 0.544 nan 8.180 nan 0.000 0.557 410 S N 2.092 118.051 115.700 0.432 0.000 4.093 410 S HA 0.971 5.440 4.470 -0.002 0.000 0.213 410 S C 0.352 175.148 174.600 0.325 0.000 1.039 410 S CA -0.066 58.346 58.200 0.354 0.000 1.687 410 S CB 1.049 64.483 63.200 0.389 0.000 0.882 410 S HN 0.918 nan 8.310 nan 0.000 0.701 411 G N -0.827 108.169 108.800 0.327 0.000 2.398 411 G HA2 0.319 4.278 3.960 -0.002 0.000 0.251 411 G HA3 0.319 4.278 3.960 -0.002 0.000 0.251 411 G C -1.689 173.473 174.900 0.437 0.000 1.277 411 G CA -0.806 44.482 45.100 0.314 0.000 0.927 411 G HN 0.516 nan 8.290 nan 0.000 0.477 412 Y N 1.406 121.827 120.300 0.202 0.000 2.511 412 Y HA 0.497 5.046 4.550 -0.002 0.000 0.347 412 Y C 1.322 177.312 175.900 0.150 0.000 1.257 412 Y CA -0.268 57.957 58.100 0.207 0.000 1.469 412 Y CB 0.919 39.531 38.460 0.253 0.000 1.353 412 Y HN 0.844 nan 8.280 nan 0.000 0.617 413 S N -0.124 115.671 115.700 0.159 0.000 2.564 413 S HA 0.950 5.419 4.470 -0.002 0.000 0.274 413 S C -0.478 173.890 174.600 -0.387 0.000 1.124 413 S CA -0.349 57.694 58.200 -0.262 0.000 0.869 413 S CB 2.276 65.419 63.200 -0.095 0.000 1.105 413 S HN 1.030 nan 8.310 nan 0.000 0.472 414 G N -0.254 107.868 108.800 -1.129 0.000 2.649 414 G HA2 0.769 4.728 3.960 -0.002 0.000 0.290 414 G HA3 0.769 4.728 3.960 -0.002 0.000 0.290 414 G C -1.206 173.358 174.900 -0.560 0.000 1.426 414 G CA -0.376 44.409 45.100 -0.525 0.000 0.794 414 G HN 1.246 nan 8.290 nan 0.000 0.483 415 A N -0.510 122.209 122.820 -0.169 0.000 2.303 415 A HA 0.949 5.267 4.320 -0.002 0.000 0.317 415 A C -0.665 177.141 177.584 0.370 0.000 1.149 415 A CA -0.459 51.547 52.037 -0.052 0.000 0.822 415 A CB 0.424 19.333 19.000 -0.151 0.000 1.131 415 A HN 1.867 nan 8.150 nan 0.000 0.493 416 F N -0.580 119.487 119.950 0.196 0.000 2.686 416 F HA 0.848 5.374 4.527 -0.002 0.000 0.311 416 F C -1.351 174.508 175.800 0.097 0.000 1.128 416 F CA -1.552 56.557 58.000 0.182 0.000 0.946 416 F CB 1.006 40.099 39.000 0.156 0.000 1.336 416 F HN 0.408 nan 8.300 nan 0.000 0.457 417 I N 1.139 121.652 120.570 -0.096 0.000 2.686 417 I HA 0.246 4.415 4.170 -0.002 0.000 0.295 417 I C -1.382 174.498 176.117 -0.396 0.000 1.114 417 I CA -0.768 60.213 61.300 -0.532 0.000 1.038 417 I CB 2.107 39.493 38.000 -1.023 0.000 1.238 417 I HN 0.647 nan 8.210 nan 0.000 0.420 418 D N 4.436 124.714 120.400 -0.204 0.000 2.470 418 D HA 0.089 4.728 4.640 -0.002 0.000 0.226 418 D C 0.554 176.799 176.300 -0.092 0.000 1.196 418 D CA 0.177 54.208 54.000 0.050 0.000 0.979 418 D CB 0.165 41.049 40.800 0.140 0.000 1.059 418 D HN 0.287 nan 8.370 nan 0.000 0.515 419 Y N 1.029 121.220 120.300 -0.181 0.000 2.651 419 Y HA -0.063 4.486 4.550 -0.002 0.000 0.296 419 Y C 1.361 176.984 175.900 -0.462 0.000 1.150 419 Y CA 0.510 58.215 58.100 -0.659 0.000 1.348 419 Y CB 0.029 37.690 38.460 -1.332 0.000 0.983 419 Y HN 0.563 nan 8.280 nan 0.000 0.555 420 W N -0.489 120.938 121.300 0.211 0.000 3.132 420 W HA 0.539 5.198 4.660 -0.002 0.000 0.364 420 W C 0.705 177.300 176.519 0.127 0.000 1.129 420 W CA -0.411 57.036 57.345 0.170 0.000 1.815 420 W CB -0.339 29.187 29.460 0.111 0.000 1.099 420 W HN -0.153 nan 8.180 nan 0.000 0.605 421 A N 1.344 124.322 122.820 0.264 0.000 2.448 421 A HA -0.052 4.267 4.320 -0.002 0.000 0.239 421 A C 0.545 178.216 177.584 0.145 0.000 1.080 421 A CA 0.105 52.247 52.037 0.174 0.000 0.779 421 A CB -0.033 19.039 19.000 0.120 0.000 1.026 421 A HN 0.351 nan 8.150 nan 0.000 0.499 422 N N 1.040 119.802 118.700 0.103 0.000 2.968 422 N HA 0.191 4.930 4.740 -0.002 0.000 0.271 422 N C -0.758 174.782 175.510 0.050 0.000 1.174 422 N CA 0.038 53.134 53.050 0.077 0.000 1.096 422 N CB -0.266 38.258 38.487 0.062 0.000 1.403 422 N HN 0.517 nan 8.380 nan 0.000 0.522 423 K N 0.747 121.175 120.400 0.048 0.000 2.536 423 K HA 0.174 4.492 4.320 -0.002 0.000 0.269 423 K C -0.058 176.534 176.600 -0.013 0.000 0.965 423 K CA -0.735 55.562 56.287 0.016 0.000 0.860 423 K CB 1.713 34.224 32.500 0.018 0.000 1.423 423 K HN 0.218 nan 8.250 nan 0.000 0.438 424 E N 0.163 120.339 120.200 -0.040 0.000 2.481 424 E HA -0.005 4.344 4.350 -0.002 0.000 0.195 424 E C 0.372 176.885 176.600 -0.146 0.000 1.047 424 E CA 0.460 56.815 56.400 -0.075 0.000 0.867 424 E CB 0.130 29.798 29.700 -0.054 0.000 0.858 424 E HN 0.528 nan 8.360 nan 0.000 0.513 425 c N -1.219 117.298 118.600 -0.138 0.000 2.889 425 c HA 0.652 5.221 4.570 -0.002 0.000 0.307 425 c C -0.461 173.565 174.090 -0.108 0.000 1.251 425 c CA -1.384 54.832 56.329 -0.189 0.000 1.593 425 c CB 0.305 42.759 42.510 -0.093 0.000 2.104 425 c HN -0.096 nan 8.230 nan 0.000 0.476 426 F N 2.435 122.380 119.950 -0.007 0.000 2.421 426 F HA 0.374 4.899 4.527 -0.002 0.000 0.358 426 F C 0.918 176.638 175.800 -0.132 0.000 1.115 426 F CA -0.517 57.448 58.000 -0.057 0.000 1.160 426 F CB 0.145 39.161 39.000 0.027 0.000 1.123 426 F HN 0.721 nan 8.300 nan 0.000 0.508 427 N N 5.306 124.008 118.700 0.005 0.000 2.408 427 N HA 0.236 4.975 4.740 -0.002 0.000 0.257 427 N C -2.659 172.663 175.510 -0.312 0.000 1.064 427 N CA -1.581 51.377 53.050 -0.154 0.000 0.952 427 N CB 1.029 39.438 38.487 -0.130 0.000 1.093 427 N HN 0.140 nan 8.380 nan 0.000 0.490 428 P HA 0.010 nan 4.420 nan 0.000 0.264 428 P C -0.669 176.327 177.300 -0.507 0.000 1.183 428 P CA -0.093 62.464 63.100 -0.905 0.000 0.763 428 P CB 0.509 31.283 31.700 -1.544 0.000 0.807 429 c N 3.498 121.801 118.600 -0.494 0.000 2.848 429 c HA 0.847 5.416 4.570 -0.002 0.000 0.317 429 c C -0.336 173.529 174.090 -0.375 0.000 1.260 429 c CA -0.307 55.666 56.329 -0.594 0.000 1.656 429 c CB 0.900 42.554 42.510 -1.427 0.000 2.174 429 c HN 0.666 nan 8.230 nan 0.000 0.479 430 F N -0.081 119.597 119.950 -0.454 0.000 2.685 430 F HA 0.838 5.364 4.527 -0.002 0.000 0.315 430 F C -1.151 174.646 175.800 -0.005 0.000 1.126 430 F CA -1.211 56.542 58.000 -0.411 0.000 0.950 430 F CB 0.924 39.288 39.000 -1.060 0.000 1.360 430 F HN 0.711 nan 8.300 nan 0.000 0.469 431 Y N -0.347 119.980 120.300 0.045 0.000 2.602 431 Y HA 0.884 5.433 4.550 -0.002 0.000 0.342 431 Y C -1.901 174.017 175.900 0.030 0.000 1.029 431 Y CA -1.973 56.106 58.100 -0.034 0.000 1.080 431 Y CB 1.553 40.013 38.460 -0.000 0.000 1.284 431 Y HN 0.573 nan 8.280 nan 0.000 0.485 432 V N 1.821 121.785 119.914 0.083 0.000 2.531 432 V HA 0.285 4.404 4.120 -0.002 0.000 0.301 432 V C -0.481 175.762 176.094 0.248 0.000 1.034 432 V CA -1.025 61.286 62.300 0.018 0.000 0.865 432 V CB 1.455 33.206 31.823 -0.121 0.000 0.995 432 V HN 0.891 nan 8.190 nan 0.000 0.424 433 E N 4.627 125.018 120.200 0.319 0.000 2.290 433 E HA 0.350 4.698 4.350 -0.002 0.000 0.277 433 E C -1.163 175.570 176.600 0.222 0.000 1.035 433 E CA -0.456 56.112 56.400 0.280 0.000 0.873 433 E CB 0.821 30.702 29.700 0.301 0.000 1.029 433 E HN 0.637 nan 8.360 nan 0.000 0.419 434 L N 7.110 128.451 121.223 0.198 0.000 2.321 434 L HA 0.373 4.712 4.340 -0.002 0.000 0.272 434 L C -0.141 176.849 176.870 0.199 0.000 1.050 434 L CA -0.557 54.413 54.840 0.216 0.000 0.893 434 L CB 0.416 42.601 42.059 0.210 0.000 1.272 434 L HN 0.528 nan 8.230 nan 0.000 0.435 435 I N 3.789 124.475 120.570 0.193 0.000 2.471 435 I HA 0.208 4.377 4.170 -0.002 0.000 0.286 435 I C 0.299 176.485 176.117 0.115 0.000 1.079 435 I CA -0.138 61.233 61.300 0.119 0.000 1.398 435 I CB 0.335 38.361 38.000 0.043 0.000 1.403 435 I HN 0.491 nan 8.210 nan 0.000 0.530 436 R N 4.285 124.859 120.500 0.123 0.000 2.778 436 R HA 0.778 5.117 4.340 -0.002 0.000 0.277 436 R C 0.294 176.564 176.300 -0.049 0.000 0.977 436 R CA -0.385 55.771 56.100 0.092 0.000 0.950 436 R CB 1.426 31.877 30.300 0.251 0.000 1.165 436 R HN 0.890 nan 8.270 nan 0.000 0.474 437 G N 1.537 110.102 108.800 -0.393 0.000 2.484 437 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.225 437 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.225 437 G C -0.760 173.869 174.900 -0.451 0.000 1.250 437 G CA -0.590 44.084 45.100 -0.709 0.000 0.926 437 G HN 0.514 nan 8.290 nan 0.000 0.581 438 R N 1.602 121.881 120.500 -0.368 0.000 2.594 438 R HA 0.335 4.673 4.340 -0.002 0.000 0.272 438 R C -1.152 175.017 176.300 -0.219 0.000 1.074 438 R CA -0.663 55.279 56.100 -0.263 0.000 1.105 438 R CB 0.840 31.027 30.300 -0.188 0.000 1.008 438 R HN 0.431 nan 8.270 nan 0.000 0.472 439 P HA -0.022 nan 4.420 nan 0.000 0.235 439 P C 0.188 177.328 177.300 -0.267 0.000 1.177 439 P CA 0.770 63.749 63.100 -0.202 0.000 0.785 439 P CB 0.412 32.026 31.700 -0.144 0.000 0.885 440 K N 0.585 120.731 120.400 -0.423 0.000 2.217 440 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 440 K C 0.615 176.979 176.600 -0.393 0.000 1.051 440 K CA 0.846 56.797 56.287 -0.560 0.000 0.952 440 K CB 0.063 31.769 32.500 -1.324 0.000 0.736 440 K HN 0.402 nan 8.250 nan 0.000 0.453 441 E N 1.042 121.009 120.200 -0.388 0.000 2.376 441 E HA 0.076 4.424 4.350 -0.002 0.000 0.236 441 E C 0.119 176.550 176.600 -0.280 0.000 0.962 441 E CA -0.193 56.047 56.400 -0.267 0.000 0.768 441 E CB 1.035 30.571 29.700 -0.274 0.000 1.236 441 E HN 0.056 nan 8.360 nan 0.000 0.431 442 S N 0.251 115.834 115.700 -0.195 0.000 2.603 442 S HA -0.105 4.364 4.470 -0.002 0.000 0.220 442 S C 1.757 176.259 174.600 -0.163 0.000 0.967 442 S CA 0.396 58.490 58.200 -0.177 0.000 0.920 442 S CB -0.038 63.091 63.200 -0.118 0.000 0.773 442 S HN 0.331 nan 8.310 nan 0.000 0.529 443 S N 1.038 116.644 115.700 -0.157 0.000 2.561 443 S HA 0.182 4.651 4.470 -0.002 0.000 0.225 443 S C 0.693 175.203 174.600 -0.149 0.000 0.977 443 S CA 0.092 58.225 58.200 -0.112 0.000 0.926 443 S CB -0.802 62.360 63.200 -0.063 0.000 0.769 443 S HN 0.746 nan 8.310 nan 0.000 0.533 444 V N -2.331 117.402 119.914 -0.302 0.000 3.103 444 V HA 0.634 4.752 4.120 -0.002 0.000 0.318 444 V C 0.731 176.583 176.094 -0.404 0.000 1.114 444 V CA -1.054 60.989 62.300 -0.427 0.000 1.020 444 V CB 1.211 32.465 31.823 -0.948 0.000 1.085 444 V HN 0.077 nan 8.190 nan 0.000 0.446 445 L N 1.550 122.600 121.223 -0.289 0.000 2.585 445 L HA 0.357 4.695 4.340 -0.002 0.000 0.226 445 L C 0.526 177.372 176.870 -0.039 0.000 1.113 445 L CA 0.218 54.995 54.840 -0.106 0.000 0.876 445 L CB -0.543 41.533 42.059 0.028 0.000 1.072 445 L HN 0.860 nan 8.230 nan 0.000 0.468 446 W N -1.742 119.527 121.300 -0.053 0.000 2.762 446 W HA 0.688 5.347 4.660 -0.002 0.000 0.355 446 W C -0.937 175.530 176.519 -0.088 0.000 1.124 446 W CA -0.826 56.482 57.345 -0.061 0.000 1.141 446 W CB 0.596 30.016 29.460 -0.067 0.000 1.432 446 W HN -0.305 nan 8.180 nan 0.000 0.586 447 T N 1.482 116.254 114.554 0.364 0.000 2.879 447 T HA 0.437 4.786 4.350 -0.002 0.000 0.290 447 T C -0.851 174.034 174.700 0.309 0.000 0.993 447 T CA -0.219 62.035 62.100 0.256 0.000 0.975 447 T CB 2.101 71.007 68.868 0.064 0.000 0.981 447 T HN 0.515 nan 8.240 nan 0.000 0.439 448 S N 2.081 117.977 115.700 0.325 0.000 2.973 448 S HA 0.829 5.298 4.470 -0.002 0.000 0.317 448 S C -1.621 173.043 174.600 0.106 0.000 1.196 448 S CA -0.763 57.508 58.200 0.118 0.000 0.894 448 S CB 1.303 64.456 63.200 -0.080 0.000 1.292 448 S HN 1.008 nan 8.310 nan 0.000 0.614 449 N N -0.870 117.863 118.700 0.056 0.000 2.927 449 N HA 0.611 5.350 4.740 -0.002 0.000 0.248 449 N C -1.105 174.449 175.510 0.073 0.000 1.443 449 N CA -0.467 52.634 53.050 0.086 0.000 0.870 449 N CB 1.471 40.011 38.487 0.089 0.000 1.444 449 N HN 0.639 nan 8.380 nan 0.000 0.519 450 S N -0.333 115.432 115.700 0.108 0.000 2.806 450 S HA 0.765 5.234 4.470 -0.002 0.000 0.315 450 S C -0.722 173.955 174.600 0.129 0.000 1.127 450 S CA -0.842 57.423 58.200 0.109 0.000 0.918 450 S CB 0.724 63.988 63.200 0.107 0.000 1.240 450 S HN 0.571 nan 8.310 nan 0.000 0.552 451 I N 0.523 121.165 120.570 0.119 0.000 2.647 451 I HA 0.669 4.838 4.170 -0.002 0.000 0.295 451 I C -1.160 174.997 176.117 0.068 0.000 1.078 451 I CA -1.072 60.289 61.300 0.101 0.000 1.048 451 I CB 2.116 40.150 38.000 0.056 0.000 1.239 451 I HN 0.521 nan 8.210 nan 0.000 0.421 452 V N 4.790 124.738 119.914 0.056 0.000 2.876 452 V HA 0.937 5.056 4.120 -0.002 0.000 0.312 452 V C -1.074 174.962 176.094 -0.097 0.000 1.085 452 V CA -0.200 62.074 62.300 -0.043 0.000 0.945 452 V CB 1.921 33.732 31.823 -0.021 0.000 1.017 452 V HN 0.873 nan 8.190 nan 0.000 0.428 453 A N 6.011 128.705 122.820 -0.210 0.000 2.449 453 A HA 0.956 5.274 4.320 -0.002 0.000 0.302 453 A C -1.846 175.483 177.584 -0.426 0.000 1.048 453 A CA -0.519 51.381 52.037 -0.229 0.000 0.708 453 A CB 1.696 20.706 19.000 0.017 0.000 1.274 453 A HN 0.835 nan 8.150 nan 0.000 0.410 454 L N 0.431 121.238 121.223 -0.693 0.000 2.376 454 L HA 0.751 5.089 4.340 -0.002 0.000 0.258 454 L C -0.494 176.040 176.870 -0.561 0.000 1.013 454 L CA -0.176 54.269 54.840 -0.657 0.000 0.822 454 L CB 2.186 43.854 42.059 -0.652 0.000 1.388 454 L HN 0.816 nan 8.230 nan 0.000 0.413 455 c N -0.200 118.074 118.600 -0.542 0.000 2.848 455 c HA 0.828 5.397 4.570 -0.002 0.000 0.317 455 c C 0.682 174.589 174.090 -0.304 0.000 1.260 455 c CA -1.019 55.084 56.329 -0.377 0.000 1.656 455 c CB 1.688 43.929 42.510 -0.449 0.000 2.174 455 c HN 0.942 nan 8.230 nan 0.000 0.479 456 G N 0.985 109.527 108.800 -0.430 0.000 2.554 456 G HA2 0.451 4.410 3.960 -0.002 0.000 0.238 456 G HA3 0.451 4.410 3.960 -0.002 0.000 0.238 456 G C -0.351 174.339 174.900 -0.351 0.000 1.259 456 G CA 0.279 44.901 45.100 -0.798 0.000 0.843 456 G HN 0.836 nan 8.290 nan 0.000 0.582 457 S N -0.236 115.233 115.700 -0.385 0.000 2.548 457 S HA 0.401 4.870 4.470 -0.002 0.000 0.286 457 S C 0.938 175.427 174.600 -0.185 0.000 1.098 457 S CA -0.859 57.243 58.200 -0.163 0.000 0.930 457 S CB 1.628 64.798 63.200 -0.050 0.000 1.070 457 S HN 0.544 nan 8.310 nan 0.000 0.480 458 K N 1.441 121.775 120.400 -0.109 0.000 2.296 458 K HA 0.099 4.418 4.320 -0.002 0.000 0.200 458 K C 0.350 176.927 176.600 -0.038 0.000 1.048 458 K CA 0.437 56.682 56.287 -0.069 0.000 0.966 458 K CB 0.057 32.526 32.500 -0.051 0.000 0.754 458 K HN 0.421 nan 8.250 nan 0.000 0.466 459 K N 1.308 121.686 120.400 -0.036 0.000 2.149 459 K HA 0.110 4.428 4.320 -0.002 0.000 0.245 459 K C 0.172 176.775 176.600 0.005 0.000 1.024 459 K CA -0.223 56.056 56.287 -0.013 0.000 0.899 459 K CB 0.368 32.861 32.500 -0.012 0.000 1.038 459 K HN -0.216 nan 8.250 nan 0.000 0.496 460 R N 1.334 121.848 120.500 0.024 0.000 2.369 460 R HA 0.302 4.641 4.340 -0.002 0.000 0.310 460 R C -0.507 175.824 176.300 0.052 0.000 1.141 460 R CA -0.036 56.093 56.100 0.048 0.000 1.116 460 R CB -0.274 30.056 30.300 0.050 0.000 1.135 460 R HN 0.368 nan 8.270 nan 0.000 0.529 461 L N 1.308 122.571 121.223 0.067 0.000 2.325 461 L HA 0.550 4.889 4.340 -0.002 0.000 0.279 461 L C 1.296 178.225 176.870 0.098 0.000 1.054 461 L CA -0.902 53.983 54.840 0.075 0.000 0.804 461 L CB 1.561 43.678 42.059 0.096 0.000 1.200 461 L HN 0.580 nan 8.230 nan 0.000 0.436 462 G N 1.243 110.083 108.800 0.068 0.000 2.667 462 G HA2 0.387 4.346 3.960 -0.002 0.000 0.250 462 G HA3 0.387 4.346 3.960 -0.002 0.000 0.250 462 G C -0.273 174.690 174.900 0.105 0.000 1.212 462 G CA -0.086 45.053 45.100 0.064 0.000 0.874 462 G HN 0.689 nan 8.290 nan 0.000 0.561 463 S N -0.369 115.403 115.700 0.120 0.000 2.556 463 S HA 0.786 5.255 4.470 -0.002 0.000 0.271 463 S C -1.129 173.600 174.600 0.215 0.000 1.135 463 S CA -0.825 57.502 58.200 0.213 0.000 0.858 463 S CB 2.048 65.426 63.200 0.296 0.000 1.114 463 S HN 1.422 nan 8.310 nan 0.000 0.468 464 W N 0.129 121.399 121.300 -0.051 0.000 3.039 464 W HA 0.789 5.447 4.660 -0.002 0.000 0.354 464 W C -0.723 175.628 176.519 -0.280 0.000 1.206 464 W CA -1.493 55.748 57.345 -0.174 0.000 1.134 464 W CB 0.577 29.883 29.460 -0.256 0.000 1.493 464 W HN 0.794 nan 8.180 nan 0.000 0.591 465 S N 0.344 115.978 115.700 -0.110 0.000 2.505 465 S HA 0.274 4.743 4.470 -0.002 0.000 0.276 465 S C -1.023 173.295 174.600 -0.469 0.000 1.274 465 S CA -0.229 57.918 58.200 -0.088 0.000 1.053 465 S CB -0.098 63.179 63.200 0.127 0.000 0.919 465 S HN 0.386 nan 8.310 nan 0.000 0.490 466 W N 5.456 126.731 121.300 -0.041 0.000 2.102 466 W HA 0.278 4.937 4.660 -0.002 0.000 0.357 466 W C 0.678 177.125 176.519 -0.120 0.000 0.717 466 W CA -0.929 56.318 57.345 -0.163 0.000 2.518 466 W CB -0.380 29.077 29.460 -0.005 0.000 2.010 466 W HN 0.813 nan 8.180 nan 0.000 0.672 467 H N -2.505 116.606 119.070 0.068 0.000 2.703 467 H HA 0.072 4.626 4.556 -0.002 0.000 0.377 467 H C 1.341 176.731 175.328 0.103 0.000 1.392 467 H CA 0.227 56.324 56.048 0.082 0.000 1.458 467 H CB 0.839 30.605 29.762 0.007 0.000 1.529 467 H HN 0.090 nan 8.280 nan 0.000 0.619 468 D N -0.292 120.246 120.400 0.230 0.000 2.092 468 D HA -0.119 4.520 4.640 -0.002 0.000 0.193 468 D C 1.840 178.225 176.300 0.141 0.000 0.994 468 D CA 2.903 57.011 54.000 0.181 0.000 0.828 468 D CB -0.516 40.415 40.800 0.217 0.000 0.963 468 D HN 0.966 nan 8.370 nan 0.000 0.450 469 G N -0.984 107.935 108.800 0.197 0.000 2.194 469 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.236 469 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.236 469 G C 0.398 175.400 174.900 0.170 0.000 0.987 469 G CA 0.482 45.675 45.100 0.155 0.000 0.635 469 G HN 0.774 nan 8.290 nan 0.000 0.520 470 A N 0.158 123.104 122.820 0.210 0.000 2.322 470 A HA 0.648 4.967 4.320 -0.002 0.000 0.269 470 A C 0.236 177.944 177.584 0.206 0.000 1.094 470 A CA -0.139 52.059 52.037 0.268 0.000 0.807 470 A CB 0.449 19.683 19.000 0.390 0.000 1.047 470 A HN 0.216 nan 8.150 nan 0.000 0.487 471 E N 1.929 122.215 120.200 0.144 0.000 2.081 471 E HA 0.165 4.514 4.350 -0.002 0.000 0.281 471 E C 0.436 177.096 176.600 0.099 0.000 0.986 471 E CA -0.435 55.913 56.400 -0.086 0.000 0.796 471 E CB 1.315 30.601 29.700 -0.690 0.000 1.085 471 E HN 0.595 nan 8.360 nan 0.000 0.398 472 I N 3.566 124.227 120.570 0.152 0.000 2.423 472 I HA -0.263 3.906 4.170 -0.002 0.000 0.254 472 I C 1.625 177.883 176.117 0.236 0.000 1.151 472 I CA 0.924 62.372 61.300 0.247 0.000 1.421 472 I CB 0.075 38.133 38.000 0.096 0.000 1.079 472 I HN 0.511 nan 8.210 nan 0.000 0.431 473 I N -0.402 120.207 120.570 0.064 0.000 2.335 473 I HA -0.336 3.833 4.170 -0.002 0.000 0.251 473 I C 2.236 178.463 176.117 0.184 0.000 1.129 473 I CA 1.692 63.029 61.300 0.063 0.000 1.402 473 I CB -1.591 36.389 38.000 -0.033 0.000 1.069 473 I HN 0.345 nan 8.210 nan 0.000 0.424 474 Y N -0.715 119.656 120.300 0.119 0.000 2.403 474 Y HA -0.178 4.370 4.550 -0.002 0.000 0.291 474 Y C 2.023 177.870 175.900 -0.088 0.000 1.143 474 Y CA 0.364 58.450 58.100 -0.023 0.000 1.257 474 Y CB -0.232 38.152 38.460 -0.127 0.000 0.984 474 Y HN 0.024 nan 8.280 nan 0.000 0.550 475 F N -0.148 119.966 119.950 0.274 0.000 2.727 475 F HA 0.115 4.641 4.527 -0.002 0.000 0.302 475 F C 0.855 176.764 175.800 0.182 0.000 1.097 475 F CA -0.175 57.986 58.000 0.268 0.000 1.330 475 F CB 0.115 39.364 39.000 0.415 0.000 1.084 475 F HN -0.052 nan 8.300 nan 0.000 0.578 476 E N 0.000 120.363 120.200 0.271 0.000 2.725 476 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 476 E CA 0.000 56.497 56.400 0.162 0.000 0.976 476 E CB 0.000 29.768 29.700 0.113 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440