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_B 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 0.000 176.291 176.300 -0.016 0.000 0.893 88 R CA 0.000 56.105 56.100 0.009 0.000 0.921 88 R CB 0.000 30.312 30.300 0.020 0.000 0.687 89 T N 0.877 115.450 114.554 0.031 0.000 2.900 89 T HA 0.625 4.976 4.350 0.001 0.000 0.303 89 T C -1.295 173.466 174.700 0.102 0.000 1.142 89 T CA -0.467 61.638 62.100 0.008 0.000 1.007 89 T CB 0.996 69.913 68.868 0.081 0.000 1.156 89 T HN 0.105 nan 8.240 nan 0.000 0.490 90 F N 2.964 122.999 119.950 0.141 0.000 2.578 90 F HA 0.223 4.751 4.527 0.001 0.000 0.376 90 F C 0.863 176.754 175.800 0.152 0.000 1.085 90 F CA -0.786 57.301 58.000 0.146 0.000 1.260 90 F CB 0.498 39.539 39.000 0.070 0.000 1.095 90 F HN 0.345 nan 8.300 nan 0.000 0.573 91 L N 5.574 127.060 121.223 0.438 0.000 2.540 91 L HA 0.047 4.388 4.340 0.001 0.000 0.276 91 L C -0.521 176.416 176.870 0.112 0.000 1.212 91 L CA 0.193 55.177 54.840 0.240 0.000 0.893 91 L CB -0.152 41.997 42.059 0.149 0.000 1.138 91 L HN 0.452 nan 8.230 nan 0.000 0.491 92 N N 5.170 123.940 118.700 0.117 0.000 2.362 92 N HA 0.341 5.081 4.740 0.001 0.000 0.298 92 N C -0.353 175.368 175.510 0.351 0.000 1.048 92 N CA -0.445 52.697 53.050 0.153 0.000 0.858 92 N CB 1.792 40.342 38.487 0.105 0.000 1.218 92 N HN 0.623 nan 8.380 nan 0.000 0.488 93 L N 1.520 123.087 121.223 0.573 0.000 2.939 93 L HA 0.083 4.423 4.340 0.001 0.000 0.239 93 L C 1.597 178.713 176.870 0.410 0.000 1.325 93 L CA 0.004 55.114 54.840 0.450 0.000 1.170 93 L CB -0.990 41.168 42.059 0.166 0.000 1.538 93 L HN 0.649 nan 8.230 nan 0.000 0.452 94 T N -3.594 111.147 114.554 0.310 0.000 2.904 94 T HA -0.055 4.296 4.350 0.001 0.000 0.267 94 T C 1.016 175.681 174.700 -0.059 0.000 1.059 94 T CA 0.409 62.578 62.100 0.116 0.000 1.137 94 T CB 0.005 68.929 68.868 0.093 0.000 0.879 94 T HN 0.258 nan 8.240 nan 0.000 0.467 95 K N 2.854 123.029 120.400 -0.376 0.000 2.202 95 K HA 0.319 4.639 4.320 0.001 0.000 0.264 95 K C -2.478 173.859 176.600 -0.437 0.000 1.010 95 K CA -2.029 53.862 56.287 -0.661 0.000 0.940 95 K CB 0.402 32.109 32.500 -1.321 0.000 0.983 95 K HN 0.229 nan 8.250 nan 0.000 0.475 96 P HA 0.118 nan 4.420 nan 0.000 0.278 96 P C -0.381 176.909 177.300 -0.016 0.000 1.266 96 P CA -0.430 62.635 63.100 -0.058 0.000 0.807 96 P CB 0.622 32.300 31.700 -0.038 0.000 1.094 97 L N 0.677 121.967 121.223 0.111 0.000 2.456 97 L HA 0.079 4.419 4.340 0.001 0.000 0.272 97 L C 0.745 177.624 176.870 0.015 0.000 1.189 97 L CA -0.238 54.668 54.840 0.109 0.000 0.846 97 L CB 0.112 42.258 42.059 0.145 0.000 1.111 97 L HN 0.434 nan 8.230 nan 0.000 0.475 98 c N 2.394 120.976 118.600 -0.030 0.000 2.689 98 c HA 0.023 4.593 4.570 0.001 0.000 0.409 98 c C 0.900 174.951 174.090 -0.064 0.000 1.293 98 c CA -0.612 55.681 56.329 -0.061 0.000 2.136 98 c CB -0.026 42.427 42.510 -0.095 0.000 2.719 98 c HN 0.728 nan 8.230 nan 0.000 0.644 99 E N 0.930 121.101 120.200 -0.049 0.000 2.415 99 E HA 0.272 4.623 4.350 0.001 0.000 0.263 99 E C -1.164 175.383 176.600 -0.088 0.000 0.995 99 E CA 0.035 56.416 56.400 -0.032 0.000 0.915 99 E CB 0.510 30.200 29.700 -0.017 0.000 0.951 99 E HN 0.517 nan 8.360 nan 0.000 0.449 100 V N 5.773 125.656 119.914 -0.051 0.000 2.483 100 V HA 0.194 4.314 4.120 0.001 0.000 0.297 100 V C 0.174 176.318 176.094 0.083 0.000 1.027 100 V CA -0.790 61.388 62.300 -0.202 0.000 0.855 100 V CB 1.534 33.004 31.823 -0.589 0.000 0.995 100 V HN 0.742 nan 8.190 nan 0.000 0.424 101 N N 1.974 120.646 118.700 -0.047 0.000 2.332 101 N HA 0.136 4.877 4.740 0.001 0.000 0.190 101 N C 0.484 176.065 175.510 0.119 0.000 1.117 101 N CA 0.582 53.721 53.050 0.148 0.000 0.883 101 N CB 1.263 39.793 38.487 0.072 0.000 1.089 101 N HN 0.783 nan 8.380 nan 0.000 0.480 102 S N -1.162 114.381 115.700 -0.261 0.000 2.672 102 S HA 0.610 5.080 4.470 0.001 0.000 0.271 102 S C -2.152 172.056 174.600 -0.654 0.000 1.171 102 S CA -0.941 57.093 58.200 -0.276 0.000 0.817 102 S CB 1.163 64.377 63.200 0.022 0.000 1.150 102 S HN 0.136 nan 8.310 nan 0.000 0.478 103 W N 1.251 122.505 121.300 -0.077 0.000 2.656 103 W HA 0.614 5.275 4.660 0.001 0.000 0.327 103 W C -0.116 176.415 176.519 0.020 0.000 1.041 103 W CA -0.318 56.977 57.345 -0.084 0.000 1.229 103 W CB 1.173 30.629 29.460 -0.007 0.000 1.397 103 W HN 0.997 nan 8.180 nan 0.000 0.479 104 H N 0.622 119.774 119.070 0.136 0.000 2.479 104 H HA 0.614 5.171 4.556 0.001 0.000 0.335 104 H C -0.470 174.865 175.328 0.011 0.000 1.142 104 H CA -1.258 54.842 56.048 0.087 0.000 1.234 104 H CB 1.174 30.948 29.762 0.020 0.000 1.503 104 H HN 0.378 nan 8.280 nan 0.000 0.510 105 I N 3.356 123.976 120.570 0.084 0.000 2.683 105 I HA -0.044 4.126 4.170 0.001 0.000 0.286 105 I C 0.259 176.332 176.117 -0.074 0.000 1.175 105 I CA 0.026 61.177 61.300 -0.248 0.000 1.429 105 I CB 0.138 37.818 38.000 -0.533 0.000 1.371 105 I HN 0.825 nan 8.210 nan 0.000 0.569 106 L N 5.885 126.976 121.223 -0.221 0.000 2.347 106 L HA 0.437 4.778 4.340 0.001 0.000 0.196 106 L C 0.543 177.360 176.870 -0.087 0.000 1.072 106 L CA 0.889 55.686 54.840 -0.072 0.000 0.817 106 L CB -0.026 41.990 42.059 -0.072 0.000 1.029 106 L HN 0.655 nan 8.230 nan 0.000 0.478 107 S N -0.946 114.656 115.700 -0.163 0.000 2.565 107 S HA 0.571 5.041 4.470 0.001 0.000 0.269 107 S C -1.534 172.966 174.600 -0.167 0.000 1.153 107 S CA -0.774 57.349 58.200 -0.128 0.000 0.835 107 S CB 1.132 64.283 63.200 -0.081 0.000 1.122 107 S HN 0.164 nan 8.310 nan 0.000 0.462 108 K N 1.441 121.786 120.400 -0.091 0.000 2.571 108 K HA 0.297 4.617 4.320 0.001 0.000 0.252 108 K C -0.895 175.722 176.600 0.029 0.000 0.956 108 K CA -0.469 55.795 56.287 -0.038 0.000 0.822 108 K CB 1.089 33.575 32.500 -0.023 0.000 1.286 108 K HN 0.688 nan 8.250 nan 0.000 0.439 109 D N 2.734 123.172 120.400 0.063 0.000 2.366 109 D HA -0.040 4.601 4.640 0.001 0.000 0.205 109 D C -0.252 176.095 176.300 0.079 0.000 1.022 109 D CA 0.223 54.279 54.000 0.095 0.000 0.868 109 D CB 0.056 40.961 40.800 0.174 0.000 0.953 109 D HN 0.653 nan 8.370 nan 0.000 0.514 110 N N 0.405 119.154 118.700 0.082 0.000 2.721 110 N HA -0.215 4.526 4.740 0.001 0.000 0.249 110 N C 1.016 176.567 175.510 0.068 0.000 1.072 110 N CA 0.737 53.836 53.050 0.082 0.000 0.710 110 N CB -1.228 37.305 38.487 0.078 0.000 0.993 110 N HN 0.469 nan 8.380 nan 0.000 0.547 111 A N 0.171 123.024 122.820 0.055 0.000 1.933 111 A HA -0.127 4.194 4.320 0.001 0.000 0.218 111 A C 2.189 179.780 177.584 0.011 0.000 1.175 111 A CA 1.157 53.196 52.037 0.004 0.000 0.628 111 A CB -0.031 18.951 19.000 -0.030 0.000 0.814 111 A HN 0.334 nan 8.150 nan 0.000 0.444 112 I N -0.489 120.114 120.570 0.055 0.000 2.233 112 I HA -0.142 4.029 4.170 0.001 0.000 0.243 112 I C 2.516 178.776 176.117 0.239 0.000 1.093 112 I CA 1.194 62.548 61.300 0.091 0.000 1.380 112 I CB -1.481 36.582 38.000 0.104 0.000 1.067 112 I HN 0.337 nan 8.210 nan 0.000 0.413 113 R N 0.759 121.383 120.500 0.205 0.000 2.094 113 R HA -0.167 4.174 4.340 0.001 0.000 0.239 113 R C 2.378 178.755 176.300 0.128 0.000 1.137 113 R CA 1.592 57.812 56.100 0.199 0.000 0.943 113 R CB -0.417 29.971 30.300 0.146 0.000 0.850 113 R HN 0.296 nan 8.270 nan 0.000 0.433 114 I N -0.355 120.261 120.570 0.077 0.000 2.179 114 I HA -0.163 4.007 4.170 0.001 0.000 0.242 114 I C 2.404 178.528 176.117 0.013 0.000 1.088 114 I CA 1.495 62.811 61.300 0.026 0.000 1.357 114 I CB -0.499 37.503 38.000 0.003 0.000 1.051 114 I HN 0.334 nan 8.210 nan 0.000 0.409 115 G N -0.176 108.641 108.800 0.028 0.000 2.679 115 G HA2 -0.201 3.759 3.960 0.001 0.000 0.212 115 G HA3 -0.201 3.759 3.960 0.001 0.000 0.212 115 G C 1.503 176.453 174.900 0.084 0.000 1.137 115 G CA 0.089 45.197 45.100 0.012 0.000 0.787 115 G HN 0.302 nan 8.290 nan 0.000 0.534 116 E N 0.837 121.118 120.200 0.135 0.000 2.209 116 E HA -0.167 4.184 4.350 0.001 0.000 0.196 116 E C 1.550 178.069 176.600 -0.135 0.000 0.993 116 E CA 1.632 57.967 56.400 -0.108 0.000 0.819 116 E CB 0.102 29.610 29.700 -0.320 0.000 0.745 116 E HN 0.515 nan 8.360 nan 0.000 0.477 117 D N -1.448 118.906 120.400 -0.077 0.000 2.434 117 D HA 0.195 4.836 4.640 0.001 0.000 0.288 117 D C 0.087 176.344 176.300 -0.072 0.000 1.083 117 D CA 0.563 54.513 54.000 -0.083 0.000 0.903 117 D CB 0.355 41.092 40.800 -0.106 0.000 1.476 117 D HN 0.151 nan 8.370 nan 0.000 0.502 118 A N -0.131 122.645 122.820 -0.073 0.000 2.272 118 A HA 0.418 4.739 4.320 0.001 0.000 0.275 118 A C -0.647 176.913 177.584 -0.039 0.000 1.096 118 A CA -0.311 51.655 52.037 -0.118 0.000 0.822 118 A CB -0.002 18.942 19.000 -0.093 0.000 1.088 118 A HN 0.424 nan 8.150 nan 0.000 0.495 119 H N 0.557 119.605 119.070 -0.036 0.000 3.109 119 H HA 0.279 4.836 4.556 0.001 0.000 0.266 119 H C -0.696 174.509 175.328 -0.206 0.000 1.334 119 H CA -0.341 55.643 56.048 -0.106 0.000 1.456 119 H CB -0.034 29.675 29.762 -0.089 0.000 1.587 119 H HN 0.244 nan 8.280 nan 0.000 0.500 120 I N 4.280 124.796 120.570 -0.090 0.000 2.465 120 I HA 0.132 4.302 4.170 0.001 0.000 0.291 120 I C 0.218 176.199 176.117 -0.226 0.000 1.014 120 I CA -0.730 60.454 61.300 -0.193 0.000 1.093 120 I CB 1.785 39.685 38.000 -0.167 0.000 1.267 120 I HN 0.461 nan 8.210 nan 0.000 0.431 121 L N 5.353 126.403 121.223 -0.287 0.000 2.426 121 L HA 0.207 4.547 4.340 0.001 0.000 0.271 121 L C 0.159 176.893 176.870 -0.228 0.000 1.169 121 L CA -0.461 54.226 54.840 -0.255 0.000 0.836 121 L CB 0.727 42.616 42.059 -0.283 0.000 1.112 121 L HN 0.235 nan 8.230 nan 0.000 0.465 122 V N 2.299 122.106 119.914 -0.179 0.000 2.585 122 V HA 0.196 4.316 4.120 0.001 0.000 0.296 122 V C 0.642 176.683 176.094 -0.088 0.000 1.035 122 V CA 0.053 62.268 62.300 -0.142 0.000 1.084 122 V CB 0.724 32.493 31.823 -0.091 0.000 0.953 122 V HN 1.000 nan 8.190 nan 0.000 0.483 123 T N 3.586 118.103 114.554 -0.061 0.000 2.831 123 T HA 0.840 5.190 4.350 0.001 0.000 0.287 123 T C -0.550 174.163 174.700 0.022 0.000 1.070 123 T CA -1.014 61.079 62.100 -0.011 0.000 1.010 123 T CB 2.683 71.549 68.868 -0.004 0.000 1.264 123 T HN 0.594 nan 8.240 nan 0.000 0.532 124 R N -0.722 119.803 120.500 0.042 0.000 2.752 124 R HA 0.374 4.715 4.340 0.001 0.000 0.277 124 R C -1.350 174.984 176.300 0.056 0.000 1.024 124 R CA -0.736 55.378 56.100 0.024 0.000 0.866 124 R CB 1.066 31.352 30.300 -0.024 0.000 1.278 124 R HN 0.907 nan 8.270 nan 0.000 0.473 125 E N -0.047 120.170 120.200 0.029 0.000 2.271 125 E HA -0.150 4.201 4.350 0.001 0.000 0.223 125 E C -2.521 174.222 176.600 0.239 0.000 1.223 125 E CA 0.618 57.120 56.400 0.170 0.000 0.704 125 E CB -1.109 28.717 29.700 0.209 0.000 1.194 125 E HN 0.258 nan 8.360 nan 0.000 0.375 126 P HA 0.354 nan 4.420 nan 0.000 0.278 126 P C -0.599 176.549 177.300 -0.252 0.000 1.258 126 P CA -0.256 62.822 63.100 -0.038 0.000 0.811 126 P CB 0.788 32.451 31.700 -0.061 0.000 1.063 127 Y N -1.952 117.960 120.300 -0.646 0.000 2.871 127 Y HA 0.654 5.204 4.550 0.001 0.000 0.331 127 Y C -1.815 173.650 175.900 -0.726 0.000 1.378 127 Y CA -1.344 56.099 58.100 -1.094 0.000 1.079 127 Y CB 0.398 38.524 38.460 -0.556 0.000 1.441 127 Y HN 0.082 nan 8.280 nan 0.000 0.446 128 L N 1.462 122.358 121.223 -0.545 0.000 2.371 128 L HA 0.767 5.107 4.340 0.001 0.000 0.262 128 L C -0.764 175.853 176.870 -0.421 0.000 1.006 128 L CA -0.842 53.593 54.840 -0.675 0.000 0.818 128 L CB 1.980 43.172 42.059 -1.445 0.000 1.354 128 L HN 0.842 nan 8.230 nan 0.000 0.415 129 S N 0.212 115.789 115.700 -0.205 0.000 2.536 129 S HA 0.667 5.138 4.470 0.001 0.000 0.271 129 S C -0.946 173.735 174.600 0.134 0.000 1.134 129 S CA -0.332 57.862 58.200 -0.009 0.000 0.897 129 S CB 1.412 64.469 63.200 -0.240 0.000 1.094 129 S HN 0.674 nan 8.310 nan 0.000 0.473 130 c N 2.543 121.305 118.600 0.270 0.000 2.505 130 c HA 0.953 5.523 4.570 0.001 0.000 0.358 130 c C -0.382 173.732 174.090 0.039 0.000 1.226 130 c CA -0.475 55.993 56.329 0.231 0.000 1.900 130 c CB 0.995 43.738 42.510 0.389 0.000 2.306 130 c HN 1.031 nan 8.230 nan 0.000 0.512 131 D N -1.373 118.797 120.400 -0.384 0.000 2.664 131 D HA 0.408 5.048 4.640 0.001 0.000 0.292 131 D C -2.656 172.933 176.300 -1.186 0.000 1.214 131 D CA -1.196 52.045 54.000 -1.267 0.000 0.932 131 D CB 0.167 40.281 40.800 -1.144 0.000 1.420 131 D HN 0.067 nan 8.370 nan 0.000 0.471 132 P HA -0.131 nan 4.420 nan 0.000 0.220 132 P C 0.907 178.027 177.300 -0.300 0.000 1.144 132 P CA 1.474 64.108 63.100 -0.775 0.000 0.800 132 P CB 0.243 31.599 31.700 -0.574 0.000 0.772 133 Q N -1.585 118.028 119.800 -0.312 0.000 2.297 133 Q HA 0.332 4.673 4.340 0.001 0.000 0.203 133 Q C 1.168 177.108 176.000 -0.099 0.000 0.931 133 Q CA 0.937 56.645 55.803 -0.159 0.000 0.885 133 Q CB 0.136 28.782 28.738 -0.153 0.000 0.991 133 Q HN 0.203 nan 8.270 nan 0.000 0.498 134 G N -2.114 106.616 108.800 -0.117 0.000 2.325 134 G HA2 0.335 4.295 3.960 0.001 0.000 0.295 134 G HA3 0.335 4.295 3.960 0.001 0.000 0.295 134 G C -1.520 173.358 174.900 -0.036 0.000 1.274 134 G CA -0.609 44.464 45.100 -0.045 0.000 0.857 134 G HN 0.042 nan 8.290 nan 0.000 0.499 135 c N -0.215 118.376 118.600 -0.015 0.000 2.493 135 c HA 0.932 5.502 4.570 0.001 0.000 0.326 135 c C 0.359 174.385 174.090 -0.107 0.000 1.200 135 c CA -0.599 55.721 56.329 -0.014 0.000 1.739 135 c CB 1.201 43.734 42.510 0.039 0.000 2.300 135 c HN 0.750 nan 8.230 nan 0.000 0.500 136 R N 1.289 121.709 120.500 -0.132 0.000 2.795 136 R HA 0.646 4.986 4.340 0.001 0.000 0.275 136 R C -1.021 174.994 176.300 -0.475 0.000 0.981 136 R CA -0.625 55.282 56.100 -0.322 0.000 0.917 136 R CB 1.591 31.669 30.300 -0.371 0.000 1.202 136 R HN 0.637 nan 8.270 nan 0.000 0.469 137 M N 1.842 120.882 119.600 -0.933 0.000 2.314 137 M HA 0.408 4.889 4.480 0.001 0.000 0.342 137 M C -1.098 174.239 176.300 -1.605 0.000 1.171 137 M CA 0.070 54.616 55.300 -1.257 0.000 1.098 137 M CB 0.763 32.353 32.600 -1.682 0.000 1.559 137 M HN 0.333 nan 8.290 nan 0.000 0.459 138 F N 0.928 120.096 119.950 -1.303 0.000 2.588 138 F HA 0.863 5.390 4.527 0.001 0.000 0.314 138 F C -0.090 175.279 175.800 -0.718 0.000 1.069 138 F CA -0.688 56.682 58.000 -1.051 0.000 0.931 138 F CB 2.062 40.181 39.000 -1.468 0.000 1.260 138 F HN 0.630 nan 8.300 nan 0.000 0.465 139 A N 1.465 124.247 122.820 -0.063 0.000 2.566 139 A HA 0.708 5.028 4.320 0.001 0.000 0.290 139 A C -2.092 175.567 177.584 0.124 0.000 1.071 139 A CA -0.818 51.272 52.037 0.089 0.000 0.658 139 A CB 1.084 20.232 19.000 0.247 0.000 1.285 139 A HN 0.681 nan 8.150 nan 0.000 0.427 140 L N 2.036 123.336 121.223 0.128 0.000 2.295 140 L HA 0.377 4.717 4.340 0.001 0.000 0.288 140 L C 1.023 177.937 176.870 0.072 0.000 1.079 140 L CA -0.248 54.657 54.840 0.109 0.000 0.830 140 L CB 1.124 43.266 42.059 0.138 0.000 1.200 140 L HN 0.748 nan 8.230 nan 0.000 0.438 141 S N 1.991 117.715 115.700 0.039 0.000 2.573 141 S HA 0.017 4.487 4.470 0.001 0.000 0.277 141 S C 0.915 175.538 174.600 0.039 0.000 1.346 141 S CA -0.257 57.943 58.200 0.000 0.000 1.034 141 S CB 0.727 63.904 63.200 -0.038 0.000 0.879 141 S HN 0.620 nan 8.310 nan 0.000 0.528 142 Q N 1.958 121.777 119.800 0.031 0.000 2.280 142 Q HA 0.174 4.514 4.340 0.001 0.000 0.201 142 Q C 1.136 177.188 176.000 0.088 0.000 0.890 142 Q CA 0.580 56.432 55.803 0.082 0.000 0.947 142 Q CB 0.389 29.174 28.738 0.079 0.000 1.081 142 Q HN 1.147 nan 8.270 nan 0.000 0.502 143 G N 1.982 110.797 108.800 0.026 0.000 2.272 143 G HA2 -0.246 3.714 3.960 0.001 0.000 0.280 143 G HA3 -0.246 3.714 3.960 0.001 0.000 0.280 143 G C 0.005 174.861 174.900 -0.073 0.000 1.067 143 G CA 0.978 46.075 45.100 -0.005 0.000 0.902 143 G HN 0.345 nan 8.290 nan 0.000 0.500 144 T N -1.275 113.232 114.554 -0.078 0.000 2.893 144 T HA 0.670 5.020 4.350 0.001 0.000 0.337 144 T C 0.357 174.992 174.700 -0.109 0.000 1.587 144 T CA 0.878 62.928 62.100 -0.082 0.000 1.066 144 T CB 1.041 69.906 68.868 -0.004 0.000 1.414 144 T HN 1.384 nan 8.240 nan 0.000 0.488 145 T N 1.735 116.217 114.554 -0.120 0.000 2.849 145 T HA 0.437 4.787 4.350 0.001 0.000 0.284 145 T C 1.424 176.033 174.700 -0.150 0.000 1.004 145 T CA -0.550 61.462 62.100 -0.146 0.000 1.021 145 T CB 0.817 69.602 68.868 -0.138 0.000 1.013 145 T HN 0.489 nan 8.240 nan 0.000 0.527 146 L N 0.300 121.398 121.223 -0.208 0.000 2.093 146 L HA 0.156 4.496 4.340 0.001 0.000 0.208 146 L C 2.484 179.186 176.870 -0.281 0.000 1.085 146 L CA 1.511 56.131 54.840 -0.366 0.000 0.755 146 L CB -0.570 41.224 42.059 -0.442 0.000 0.904 146 L HN 0.535 nan 8.230 nan 0.000 0.435 147 R N 0.299 120.743 120.500 -0.095 0.000 2.297 147 R HA 0.243 4.583 4.340 0.001 0.000 0.197 147 R C 0.716 177.019 176.300 0.005 0.000 0.943 147 R CA 0.506 56.611 56.100 0.008 0.000 1.038 147 R CB -0.834 29.490 30.300 0.041 0.000 0.957 147 R HN 0.423 nan 8.270 nan 0.000 0.484 148 G N 0.115 108.898 108.800 -0.028 0.000 2.544 148 G HA2 0.023 3.984 3.960 0.001 0.000 0.242 148 G HA3 0.023 3.984 3.960 0.001 0.000 0.242 148 G C 0.652 175.546 174.900 -0.010 0.000 1.247 148 G CA -0.489 44.603 45.100 -0.013 0.000 0.840 148 G HN 0.169 nan 8.290 nan 0.000 0.578 149 R N -0.095 120.366 120.500 -0.064 0.000 2.152 149 R HA -0.090 4.251 4.340 0.001 0.000 0.232 149 R C 1.702 177.893 176.300 -0.181 0.000 1.117 149 R CA 1.303 57.323 56.100 -0.132 0.000 0.981 149 R CB -0.125 30.045 30.300 -0.216 0.000 0.870 149 R HN 0.754 nan 8.270 nan 0.000 0.451 150 H N -0.240 118.813 119.070 -0.028 0.000 2.559 150 H HA 0.093 4.649 4.556 0.001 0.000 0.273 150 H C 1.784 177.113 175.328 0.002 0.000 1.000 150 H CA 0.681 56.709 56.048 -0.033 0.000 1.195 150 H CB 0.125 29.836 29.762 -0.084 0.000 1.368 150 H HN 0.252 nan 8.280 nan 0.000 0.592 151 A N 0.861 123.736 122.820 0.091 0.000 2.121 151 A HA -0.145 4.176 4.320 0.001 0.000 0.218 151 A C 1.275 178.965 177.584 0.177 0.000 1.154 151 A CA 0.338 52.438 52.037 0.105 0.000 0.679 151 A CB -0.386 18.625 19.000 0.019 0.000 0.795 151 A HN 0.354 nan 8.150 nan 0.000 0.458 152 N N 0.337 119.116 118.700 0.131 0.000 2.440 152 N HA 0.315 5.055 4.740 0.001 0.000 0.265 152 N C 0.889 176.453 175.510 0.090 0.000 1.239 152 N CA 1.408 54.523 53.050 0.107 0.000 0.909 152 N CB 0.067 38.586 38.487 0.052 0.000 1.066 152 N HN 0.656 nan 8.380 nan 0.000 0.474 153 G N 2.090 110.942 108.800 0.087 0.000 2.159 153 G HA2 -0.276 3.685 3.960 0.001 0.000 0.227 153 G HA3 -0.276 3.685 3.960 0.001 0.000 0.227 153 G C 0.709 175.677 174.900 0.115 0.000 0.986 153 G CA 0.484 45.628 45.100 0.074 0.000 0.651 153 G HN 0.817 nan 8.290 nan 0.000 0.523 154 T N -1.086 113.550 114.554 0.137 0.000 3.215 154 T HA 0.298 4.648 4.350 0.001 0.000 0.254 154 T C 2.147 176.917 174.700 0.116 0.000 1.149 154 T CA 0.792 62.980 62.100 0.146 0.000 1.042 154 T CB 0.143 69.101 68.868 0.149 0.000 0.966 154 T HN 0.554 nan 8.240 nan 0.000 0.534 155 I N 0.659 121.282 120.570 0.089 0.000 2.454 155 I HA -0.103 4.067 4.170 0.001 0.000 0.254 155 I C 1.086 177.240 176.117 0.061 0.000 1.156 155 I CA 0.674 62.002 61.300 0.046 0.000 1.433 155 I CB -0.182 37.822 38.000 0.007 0.000 1.082 155 I HN 0.331 nan 8.210 nan 0.000 0.432 156 H N 1.469 120.538 119.070 -0.002 0.000 3.004 156 H HA -0.042 4.515 4.556 0.001 0.000 0.316 156 H C 0.928 176.239 175.328 -0.028 0.000 1.014 156 H CA 0.524 56.560 56.048 -0.020 0.000 1.454 156 H CB 0.486 30.246 29.762 -0.004 0.000 1.472 156 H HN 0.206 nan 8.280 nan 0.000 0.571 157 D N 4.447 124.591 120.400 -0.426 0.000 2.194 157 D HA -0.034 4.607 4.640 0.001 0.000 0.204 157 D C 0.090 176.196 176.300 -0.324 0.000 0.964 157 D CA 1.078 54.898 54.000 -0.299 0.000 0.846 157 D CB 0.391 41.019 40.800 -0.287 0.000 0.962 157 D HN 0.503 nan 8.370 nan 0.000 0.490 158 R N 0.168 120.312 120.500 -0.592 0.000 2.476 158 R HA 0.465 4.805 4.340 0.001 0.000 0.305 158 R C -0.572 175.619 176.300 -0.182 0.000 0.965 158 R CA -0.365 55.400 56.100 -0.559 0.000 0.867 158 R CB 2.238 31.798 30.300 -1.233 0.000 1.176 158 R HN -0.033 nan 8.270 nan 0.000 0.447 159 S N 1.137 116.845 115.700 0.013 0.000 2.596 159 S HA 0.454 4.925 4.470 0.001 0.000 0.270 159 S C -2.536 171.953 174.600 -0.186 0.000 1.155 159 S CA -1.281 56.852 58.200 -0.111 0.000 0.827 159 S CB 2.136 65.258 63.200 -0.130 0.000 1.130 159 S HN 0.266 nan 8.310 nan 0.000 0.467 160 P HA 0.229 nan 4.420 nan 0.000 0.242 160 P C 0.152 177.243 177.300 -0.348 0.000 1.197 160 P CA 0.564 63.395 63.100 -0.448 0.000 0.765 160 P CB -0.365 31.050 31.700 -0.475 0.000 0.936 161 F N -1.318 118.683 119.950 0.086 0.000 2.695 161 F HA 0.239 4.766 4.527 0.001 0.000 0.303 161 F C 1.292 177.114 175.800 0.038 0.000 1.091 161 F CA -0.662 57.360 58.000 0.037 0.000 1.300 161 F CB 0.093 39.099 39.000 0.011 0.000 1.071 161 F HN -0.324 nan 8.300 nan 0.000 0.578 162 R N 1.474 122.059 120.500 0.142 0.000 2.500 162 R HA 0.799 5.140 4.340 0.001 0.000 0.277 162 R C -0.506 175.830 176.300 0.061 0.000 1.026 162 R CA -0.479 55.693 56.100 0.120 0.000 1.058 162 R CB 1.478 31.877 30.300 0.166 0.000 1.078 162 R HN 0.119 nan 8.270 nan 0.000 0.509 163 A N 1.823 124.665 122.820 0.037 0.000 2.604 163 A HA 0.356 4.676 4.320 0.001 0.000 0.295 163 A C -1.627 175.954 177.584 -0.005 0.000 1.067 163 A CA -0.777 51.253 52.037 -0.012 0.000 0.683 163 A CB 1.432 20.411 19.000 -0.036 0.000 1.281 163 A HN 0.539 nan 8.150 nan 0.000 0.407 164 L N 2.910 124.116 121.223 -0.029 0.000 2.360 164 L HA 0.673 5.014 4.340 0.001 0.000 0.276 164 L C -0.209 176.641 176.870 -0.033 0.000 1.121 164 L CA 0.140 54.986 54.840 0.010 0.000 0.845 164 L CB -0.027 42.053 42.059 0.036 0.000 1.143 164 L HN 0.571 nan 8.230 nan 0.000 0.452 165 I N 2.021 122.591 120.570 -0.000 0.000 2.693 165 I HA 0.879 5.049 4.170 0.001 0.000 0.303 165 I C -0.349 175.710 176.117 -0.097 0.000 1.025 165 I CA -0.567 60.717 61.300 -0.027 0.000 1.086 165 I CB 2.151 40.155 38.000 0.007 0.000 1.268 165 I HN 0.664 nan 8.210 nan 0.000 0.440 166 S N 2.621 118.177 115.700 -0.240 0.000 2.599 166 S HA 0.877 5.347 4.470 0.001 0.000 0.287 166 S C -1.339 173.147 174.600 -0.190 0.000 1.105 166 S CA -0.620 57.160 58.200 -0.701 0.000 0.899 166 S CB 1.547 63.891 63.200 -1.426 0.000 1.100 166 S HN 1.076 nan 8.310 nan 0.000 0.482 167 W N -0.002 120.981 121.300 -0.528 0.000 3.066 167 W HA 0.642 5.303 4.660 0.001 0.000 0.330 167 W C -1.096 175.258 176.519 -0.276 0.000 1.253 167 W CA -0.869 56.281 57.345 -0.325 0.000 1.187 167 W CB 0.424 29.736 29.460 -0.247 0.000 1.434 167 W HN 0.869 nan 8.180 nan 0.000 0.572 168 E N 3.079 123.278 120.200 -0.003 0.000 2.415 168 E HA 0.033 4.384 4.350 0.001 0.000 0.263 168 E C 0.162 176.698 176.600 -0.107 0.000 0.995 168 E CA -0.434 55.919 56.400 -0.078 0.000 0.915 168 E CB 0.616 30.312 29.700 -0.007 0.000 0.951 168 E HN 0.650 nan 8.360 nan 0.000 0.449 169 M N 5.120 124.605 119.600 -0.190 0.000 2.290 169 M HA 0.017 4.497 4.480 0.001 0.000 0.356 169 M C 0.880 177.142 176.300 -0.063 0.000 1.448 169 M CA 1.840 57.022 55.300 -0.197 0.000 0.993 169 M CB -0.052 32.449 32.600 -0.164 0.000 1.934 169 M HN 0.901 nan 8.290 nan 0.000 0.461 170 G N 2.957 111.746 108.800 -0.018 0.000 2.349 170 G HA2 -0.211 3.750 3.960 0.001 0.000 0.213 170 G HA3 -0.211 3.750 3.960 0.001 0.000 0.213 170 G C -0.019 174.946 174.900 0.109 0.000 1.044 170 G CA -0.044 45.080 45.100 0.039 0.000 0.633 170 G HN 0.665 nan 8.290 nan 0.000 0.506 171 Q N 1.042 120.942 119.800 0.167 0.000 2.454 171 Q HA 0.579 4.919 4.340 0.001 0.000 0.247 171 Q C 0.605 176.726 176.000 0.201 0.000 1.028 171 Q CA 0.206 56.107 55.803 0.162 0.000 0.910 171 Q CB 0.999 29.827 28.738 0.149 0.000 1.276 171 Q HN 0.832 nan 8.270 nan 0.000 0.489 172 A N 2.667 125.479 122.820 -0.013 0.000 2.302 172 A HA 0.453 4.773 4.320 0.001 0.000 0.285 172 A C -2.222 174.995 177.584 -0.611 0.000 1.105 172 A CA -1.512 50.415 52.037 -0.183 0.000 0.816 172 A CB 0.110 19.033 19.000 -0.128 0.000 1.067 172 A HN 0.464 nan 8.150 nan 0.000 0.489 173 P HA 0.190 nan 4.420 nan 0.000 0.286 173 P C -0.356 176.531 177.300 -0.688 0.000 1.321 173 P CA 0.134 62.423 63.100 -1.352 0.000 0.790 173 P CB 0.837 31.388 31.700 -1.915 0.000 0.897 174 S N 3.752 119.139 115.700 -0.522 0.000 2.704 174 S HA 0.598 5.068 4.470 0.001 0.000 0.305 174 S C -2.022 172.299 174.600 -0.465 0.000 1.107 174 S CA -1.833 56.110 58.200 -0.429 0.000 0.993 174 S CB 1.153 64.163 63.200 -0.316 0.000 1.110 174 S HN 0.060 nan 8.310 nan 0.000 0.534 175 P HA 0.031 nan 4.420 nan 0.000 0.228 175 P C 0.198 177.262 177.300 -0.394 0.000 1.151 175 P CA 1.082 63.857 63.100 -0.543 0.000 0.770 175 P CB -0.290 31.009 31.700 -0.668 0.000 0.786 176 Y N -0.864 119.385 120.300 -0.084 0.000 2.497 176 Y HA 0.140 4.690 4.550 0.001 0.000 0.265 176 Y C 1.656 177.513 175.900 -0.071 0.000 1.111 176 Y CA -0.113 57.948 58.100 -0.065 0.000 1.288 176 Y CB -0.314 38.119 38.460 -0.046 0.000 1.082 176 Y HN 0.067 nan 8.280 nan 0.000 0.536 177 N N 0.009 118.707 118.700 -0.004 0.000 2.238 177 N HA 0.034 4.774 4.740 0.001 0.000 0.235 177 N C -0.574 174.915 175.510 -0.036 0.000 1.209 177 N CA 0.078 53.120 53.050 -0.013 0.000 0.879 177 N CB -0.208 38.269 38.487 -0.017 0.000 1.136 177 N HN 0.067 nan 8.380 nan 0.000 0.517 178 T N -1.787 112.720 114.554 -0.079 0.000 2.823 178 T HA 0.475 4.826 4.350 0.001 0.000 0.279 178 T C -0.312 174.347 174.700 -0.068 0.000 0.998 178 T CA -0.907 61.153 62.100 -0.067 0.000 0.994 178 T CB 2.431 71.207 68.868 -0.153 0.000 0.960 178 T HN 0.170 nan 8.240 nan 0.000 0.448 179 R N 2.139 122.593 120.500 -0.076 0.000 2.265 179 R HA 0.537 4.877 4.340 0.001 0.000 0.319 179 R C -0.958 175.263 176.300 -0.132 0.000 1.006 179 R CA -0.675 55.361 56.100 -0.106 0.000 0.880 179 R CB 0.825 31.051 30.300 -0.125 0.000 1.077 179 R HN 0.610 nan 8.270 nan 0.000 0.454 180 V N 5.687 125.519 119.914 -0.137 0.000 2.439 180 V HA 0.030 4.150 4.120 0.001 0.000 0.271 180 V C 0.961 176.892 176.094 -0.272 0.000 1.040 180 V CA 0.059 62.255 62.300 -0.173 0.000 1.002 180 V CB 1.192 32.923 31.823 -0.153 0.000 1.000 180 V HN 0.899 nan 8.190 nan 0.000 0.477 181 E N 2.856 122.886 120.200 -0.283 0.000 2.122 181 E HA 0.054 4.405 4.350 0.001 0.000 0.190 181 E C 0.501 176.643 176.600 -0.764 0.000 0.977 181 E CA 1.038 57.218 56.400 -0.368 0.000 0.820 181 E CB 0.468 30.085 29.700 -0.138 0.000 0.770 181 E HN 0.935 nan 8.360 nan 0.000 0.462 182 c N -1.247 116.991 118.600 -0.605 0.000 3.176 182 c HA 0.480 5.051 4.570 0.001 0.000 0.343 182 c C -1.127 172.809 174.090 -0.258 0.000 1.332 182 c CA -1.386 54.547 56.329 -0.660 0.000 1.200 182 c CB 0.520 42.654 42.510 -0.626 0.000 1.440 182 c HN -0.001 nan 8.230 nan 0.000 0.458 183 I N 2.390 122.890 120.570 -0.117 0.000 2.377 183 I HA 0.829 5.000 4.170 0.001 0.000 0.293 183 I C 0.847 176.895 176.117 -0.115 0.000 0.987 183 I CA 1.163 62.421 61.300 -0.070 0.000 1.185 183 I CB 0.534 38.529 38.000 -0.007 0.000 1.341 183 I HN 1.548 nan 8.210 nan 0.000 0.455 184 G N 6.452 115.168 108.800 -0.138 0.000 2.352 184 G HA2 0.087 4.047 3.960 0.001 0.000 0.283 184 G HA3 0.087 4.047 3.960 0.001 0.000 0.283 184 G C -1.022 173.790 174.900 -0.147 0.000 1.308 184 G CA -0.369 44.540 45.100 -0.318 0.000 0.892 184 G HN 0.627 nan 8.290 nan 0.000 0.504 185 W N -0.368 120.934 121.300 0.003 0.000 2.284 185 W HA 0.637 5.297 4.660 0.001 0.000 0.334 185 W C -0.033 176.498 176.519 0.020 0.000 0.917 185 W CA 0.183 57.529 57.345 0.002 0.000 1.621 185 W CB 0.363 29.806 29.460 -0.029 0.000 1.129 185 W HN 0.934 nan 8.180 nan 0.000 0.528 186 S N 1.877 117.683 115.700 0.177 0.000 2.533 186 S HA 0.630 5.100 4.470 0.001 0.000 0.271 186 S C -0.772 173.857 174.600 0.049 0.000 1.143 186 S CA -0.007 58.306 58.200 0.187 0.000 0.891 186 S CB 1.753 65.105 63.200 0.253 0.000 1.105 186 S HN 0.268 nan 8.310 nan 0.000 0.468 187 S N 1.929 117.683 115.700 0.089 0.000 2.596 187 S HA 0.842 5.312 4.470 0.001 0.000 0.270 187 S C -0.841 173.764 174.600 0.008 0.000 1.155 187 S CA -0.498 57.742 58.200 0.068 0.000 0.827 187 S CB 1.658 64.947 63.200 0.149 0.000 1.130 187 S HN 0.885 nan 8.310 nan 0.000 0.467 188 T N 0.080 114.625 114.554 -0.016 0.000 2.843 188 T HA 0.804 5.154 4.350 0.001 0.000 0.302 188 T C -1.546 173.134 174.700 -0.033 0.000 1.232 188 T CA -0.272 61.754 62.100 -0.125 0.000 1.009 188 T CB 1.727 70.517 68.868 -0.130 0.000 1.254 188 T HN 1.149 nan 8.240 nan 0.000 0.504 189 S N 0.091 115.740 115.700 -0.085 0.000 2.537 189 S HA 0.766 5.237 4.470 0.001 0.000 0.271 189 S C -1.350 173.205 174.600 -0.074 0.000 1.148 189 S CA -0.437 57.715 58.200 -0.080 0.000 0.868 189 S CB 0.301 63.361 63.200 -0.233 0.000 1.115 189 S HN 1.283 nan 8.310 nan 0.000 0.461 190 c N 2.434 121.042 118.600 0.012 0.000 3.307 190 c HA 0.679 5.249 4.570 0.001 0.000 0.333 190 c C -1.198 173.009 174.090 0.194 0.000 1.291 190 c CA -0.887 55.510 56.329 0.112 0.000 1.273 190 c CB 1.008 43.590 42.510 0.120 0.000 1.580 190 c HN 0.979 nan 8.230 nan 0.000 0.481 191 H N 1.467 120.661 119.070 0.207 0.000 2.459 191 H HA 0.357 4.913 4.556 0.001 0.000 0.332 191 H C -0.175 175.374 175.328 0.367 0.000 1.094 191 H CA 0.383 56.554 56.048 0.205 0.000 1.224 191 H CB 2.000 31.776 29.762 0.024 0.000 1.449 191 H HN 0.958 nan 8.280 nan 0.000 0.484 192 D N 2.218 122.788 120.400 0.284 0.000 2.339 192 D HA 0.112 4.752 4.640 0.001 0.000 0.217 192 D C 1.454 178.141 176.300 0.645 0.000 1.050 192 D CA 0.618 54.878 54.000 0.433 0.000 0.856 192 D CB 0.417 41.431 40.800 0.356 0.000 0.922 192 D HN 0.871 nan 8.370 nan 0.000 0.518 193 G N -0.165 109.114 108.800 0.798 0.000 2.284 193 G HA2 -0.305 3.655 3.960 0.001 0.000 0.216 193 G HA3 -0.305 3.655 3.960 0.001 0.000 0.216 193 G C 1.015 176.163 174.900 0.415 0.000 1.009 193 G CA 0.408 45.934 45.100 0.710 0.000 0.625 193 G HN 0.190 nan 8.290 nan 0.000 0.501 194 M N 0.247 120.014 119.600 0.277 0.000 2.553 194 M HA 0.396 4.876 4.480 0.001 0.000 0.255 194 M C 1.013 177.271 176.300 -0.070 0.000 1.181 194 M CA 1.440 56.793 55.300 0.088 0.000 1.210 194 M CB -0.459 32.149 32.600 0.014 0.000 1.280 194 M HN 0.211 nan 8.290 nan 0.000 0.495 195 S N -0.792 114.663 115.700 -0.407 0.000 2.651 195 S HA 0.543 5.014 4.470 0.001 0.000 0.279 195 S C -0.684 173.317 174.600 -0.998 0.000 1.148 195 S CA -0.844 56.904 58.200 -0.754 0.000 0.837 195 S CB 3.078 65.731 63.200 -0.911 0.000 1.138 195 S HN 0.242 nan 8.310 nan 0.000 0.478 196 R N 1.346 121.474 120.500 -0.620 0.000 2.297 196 R HA 0.522 4.863 4.340 0.001 0.000 0.308 196 R C -0.606 175.643 176.300 -0.086 0.000 1.029 196 R CA -0.272 55.694 56.100 -0.222 0.000 0.929 196 R CB 0.642 30.972 30.300 0.049 0.000 1.046 196 R HN 0.728 nan 8.270 nan 0.000 0.461 197 M N 3.346 122.997 119.600 0.084 0.000 2.209 197 M HA 0.312 4.793 4.480 0.001 0.000 0.355 197 M C -1.272 175.075 176.300 0.078 0.000 1.171 197 M CA -0.015 55.380 55.300 0.158 0.000 1.069 197 M CB 1.584 34.273 32.600 0.148 0.000 1.622 197 M HN 0.596 nan 8.290 nan 0.000 0.459 198 S N 5.656 121.415 115.700 0.097 0.000 2.538 198 S HA 0.702 5.172 4.470 0.001 0.000 0.288 198 S C -0.934 173.707 174.600 0.068 0.000 1.108 198 S CA -0.693 57.540 58.200 0.056 0.000 0.971 198 S CB 1.518 64.733 63.200 0.024 0.000 1.041 198 S HN 0.702 nan 8.310 nan 0.000 0.483 199 I N 1.702 122.281 120.570 0.015 0.000 2.498 199 I HA 0.499 4.669 4.170 0.001 0.000 0.290 199 I C -0.952 175.167 176.117 0.003 0.000 1.032 199 I CA -0.499 60.809 61.300 0.014 0.000 1.073 199 I CB 1.762 39.722 38.000 -0.068 0.000 1.251 199 I HN 0.498 nan 8.210 nan 0.000 0.426 200 c N 5.976 124.578 118.600 0.002 0.000 2.498 200 c HA 0.644 5.214 4.570 0.001 0.000 0.316 200 c C -0.065 173.919 174.090 -0.178 0.000 1.209 200 c CA -0.597 55.680 56.329 -0.087 0.000 1.518 200 c CB 1.560 44.012 42.510 -0.097 0.000 2.147 200 c HN 0.615 nan 8.230 nan 0.000 0.483 201 M N 3.095 122.484 119.600 -0.352 0.000 2.318 201 M HA 0.598 5.079 4.480 0.001 0.000 0.347 201 M C 0.375 175.994 176.300 -1.135 0.000 1.175 201 M CA 0.578 55.517 55.300 -0.602 0.000 1.075 201 M CB 1.506 33.733 32.600 -0.621 0.000 1.614 201 M HN 0.874 nan 8.290 nan 0.000 0.456 202 S N 0.982 116.141 115.700 -0.902 0.000 2.705 202 S HA 1.020 5.490 4.470 0.001 0.000 0.280 202 S C -0.252 174.206 174.600 -0.237 0.000 1.174 202 S CA -0.164 57.484 58.200 -0.918 0.000 0.823 202 S CB 1.481 64.411 63.200 -0.450 0.000 1.162 202 S HN 1.589 nan 8.310 nan 0.000 0.487 203 G N 0.381 109.274 108.800 0.155 0.000 2.483 203 G HA2 0.182 4.142 3.960 0.001 0.000 0.521 203 G HA3 0.182 4.142 3.960 0.001 0.000 0.521 203 G C -3.422 171.686 174.900 0.347 0.000 1.278 203 G CA -0.339 44.889 45.100 0.212 0.000 0.965 203 G HN 0.846 nan 8.290 nan 0.000 0.504 204 P HA 0.306 nan 4.420 nan 0.000 0.276 204 P C 0.564 177.921 177.300 0.094 0.000 1.252 204 P CA -0.499 62.664 63.100 0.105 0.000 0.802 204 P CB 0.647 32.380 31.700 0.053 0.000 1.035 205 N N 1.446 120.144 118.700 -0.004 0.000 2.094 205 N HA -0.179 4.562 4.740 0.001 0.000 0.191 205 N C 1.209 176.714 175.510 -0.009 0.000 1.023 205 N CA 1.586 54.609 53.050 -0.046 0.000 0.857 205 N CB -0.921 37.510 38.487 -0.095 0.000 1.013 205 N HN 0.576 nan 8.380 nan 0.000 0.426 206 N N -0.483 118.215 118.700 -0.002 0.000 2.461 206 N HA -0.022 4.719 4.740 0.001 0.000 0.188 206 N C -0.201 175.313 175.510 0.005 0.000 1.134 206 N CA 0.429 53.477 53.050 -0.004 0.000 0.878 206 N CB 0.020 38.504 38.487 -0.004 0.000 0.972 206 N HN -0.003 nan 8.380 nan 0.000 0.456 207 N N -0.478 118.238 118.700 0.026 0.000 2.528 207 N HA 0.245 4.985 4.740 0.001 0.000 0.266 207 N C -1.274 174.263 175.510 0.044 0.000 1.528 207 N CA -0.130 52.935 53.050 0.025 0.000 0.959 207 N CB 0.714 39.217 38.487 0.026 0.000 1.430 207 N HN 0.342 nan 8.380 nan 0.000 0.511 208 A N 0.394 123.253 122.820 0.064 0.000 2.296 208 A HA 0.739 5.059 4.320 0.001 0.000 0.264 208 A C 0.384 177.953 177.584 -0.026 0.000 1.097 208 A CA 0.010 52.093 52.037 0.078 0.000 0.811 208 A CB 0.378 19.512 19.000 0.225 0.000 1.072 208 A HN 0.430 nan 8.150 nan 0.000 0.495 209 S N -0.909 114.743 115.700 -0.080 0.000 2.541 209 S HA 0.729 5.200 4.470 0.001 0.000 0.271 209 S C -0.585 173.945 174.600 -0.118 0.000 1.133 209 S CA -0.116 58.038 58.200 -0.076 0.000 0.876 209 S CB 1.311 64.490 63.200 -0.035 0.000 1.105 209 S HN 1.987 nan 8.310 nan 0.000 0.470 210 A N 1.775 124.556 122.820 -0.065 0.000 2.306 210 A HA 0.790 5.110 4.320 0.001 0.000 0.314 210 A C -0.521 177.061 177.584 -0.003 0.000 1.164 210 A CA -0.761 51.248 52.037 -0.046 0.000 0.822 210 A CB 0.772 19.777 19.000 0.008 0.000 1.130 210 A HN 1.147 nan 8.150 nan 0.000 0.496 211 V N 2.705 122.635 119.914 0.025 0.000 2.448 211 V HA 0.384 4.504 4.120 0.001 0.000 0.295 211 V C -0.388 175.773 176.094 0.112 0.000 1.025 211 V CA -0.539 61.787 62.300 0.044 0.000 0.859 211 V CB 1.572 33.452 31.823 0.094 0.000 0.988 211 V HN 0.621 nan 8.190 nan 0.000 0.431 212 V N 4.119 124.028 119.914 -0.009 0.000 2.350 212 V HA 0.427 4.547 4.120 0.001 0.000 0.276 212 V C -0.769 175.319 176.094 -0.009 0.000 1.028 212 V CA -0.553 61.724 62.300 -0.038 0.000 0.860 212 V CB 1.061 32.747 31.823 -0.228 0.000 0.990 212 V HN 0.859 nan 8.190 nan 0.000 0.453 213 W N 4.062 125.323 121.300 -0.065 0.000 2.570 213 W HA 0.657 5.318 4.660 0.001 0.000 0.337 213 W C -0.596 175.966 176.519 0.072 0.000 1.067 213 W CA -0.843 56.504 57.345 0.002 0.000 1.229 213 W CB 1.126 30.583 29.460 -0.005 0.000 1.355 213 W HN 0.543 nan 8.180 nan 0.000 0.555 214 Y N 0.717 121.108 120.300 0.152 0.000 2.396 214 Y HA 0.454 5.004 4.550 0.001 0.000 0.332 214 Y C 0.809 176.763 175.900 0.089 0.000 1.034 214 Y CA -0.407 57.740 58.100 0.079 0.000 1.057 214 Y CB 1.932 40.409 38.460 0.029 0.000 1.220 214 Y HN 0.762 nan 8.280 nan 0.000 0.440 215 G N 3.364 111.924 108.800 -0.399 0.000 2.321 215 G HA2 -0.039 3.921 3.960 0.001 0.000 0.287 215 G HA3 -0.039 3.921 3.960 0.001 0.000 0.287 215 G C 1.004 175.887 174.900 -0.029 0.000 1.018 215 G CA 0.919 45.852 45.100 -0.280 0.000 0.855 215 G HN 2.151 nan 8.290 nan 0.000 0.507 216 G N -2.005 106.853 108.800 0.098 0.000 2.176 216 G HA2 -0.241 3.720 3.960 0.001 0.000 0.253 216 G HA3 -0.241 3.720 3.960 0.001 0.000 0.253 216 G C 0.306 175.453 174.900 0.411 0.000 0.979 216 G CA 0.914 46.143 45.100 0.215 0.000 0.641 216 G HN 1.052 nan 8.290 nan 0.000 0.530 217 R N 0.662 121.349 120.500 0.312 0.000 2.670 217 R HA 0.519 4.859 4.340 0.001 0.000 0.289 217 R C -2.693 173.480 176.300 -0.212 0.000 0.965 217 R CA -2.022 54.131 56.100 0.087 0.000 0.899 217 R CB 2.470 32.786 30.300 0.026 0.000 1.173 217 R HN 0.069 nan 8.270 nan 0.000 0.456 218 P HA 0.088 nan 4.420 nan 0.000 0.276 218 P C -0.087 176.960 177.300 -0.422 0.000 1.235 218 P CA -0.037 62.453 63.100 -1.016 0.000 0.772 218 P CB 0.948 31.928 31.700 -1.202 0.000 0.871 219 I N 1.254 121.654 120.570 -0.283 0.000 3.565 219 I HA 0.157 4.327 4.170 0.001 0.000 0.287 219 I C 0.870 176.931 176.117 -0.092 0.000 1.193 219 I CA 1.014 62.241 61.300 -0.123 0.000 1.402 219 I CB -0.482 37.496 38.000 -0.037 0.000 1.284 219 I HN 0.261 nan 8.210 nan 0.000 0.454 220 T N 1.500 115.999 114.554 -0.091 0.000 2.923 220 T HA 0.529 4.879 4.350 0.001 0.000 0.311 220 T C -0.988 173.697 174.700 -0.026 0.000 1.183 220 T CA -0.556 61.533 62.100 -0.018 0.000 1.020 220 T CB 2.880 71.795 68.868 0.079 0.000 1.165 220 T HN -0.102 nan 8.240 nan 0.000 0.482 221 E N 1.269 121.471 120.200 0.004 0.000 2.238 221 E HA 0.687 5.038 4.350 0.001 0.000 0.267 221 E C -0.942 175.695 176.600 0.062 0.000 0.887 221 E CA -0.597 55.811 56.400 0.013 0.000 0.769 221 E CB 1.954 31.646 29.700 -0.013 0.000 1.187 221 E HN 0.472 nan 8.360 nan 0.000 0.416 222 I N 3.342 123.960 120.570 0.080 0.000 2.439 222 I HA 0.352 4.522 4.170 0.001 0.000 0.283 222 I C -2.321 173.852 176.117 0.093 0.000 1.023 222 I CA -2.356 59.022 61.300 0.130 0.000 1.100 222 I CB 1.704 39.836 38.000 0.221 0.000 1.238 222 I HN 0.275 nan 8.210 nan 0.000 0.445 223 P HA 0.071 nan 4.420 nan 0.000 0.277 223 P C -0.054 177.280 177.300 0.056 0.000 1.240 223 P CA -0.302 62.833 63.100 0.059 0.000 0.798 223 P CB 1.112 32.850 31.700 0.064 0.000 0.979 224 S N 1.610 117.281 115.700 -0.048 0.000 2.573 224 S HA -0.040 4.430 4.470 0.001 0.000 0.297 224 S C 0.655 175.236 174.600 -0.032 0.000 1.280 224 S CA -0.212 57.878 58.200 -0.184 0.000 1.061 224 S CB -0.285 62.828 63.200 -0.145 0.000 0.812 224 S HN 0.585 nan 8.310 nan 0.000 0.500 225 W N 3.418 124.728 121.300 0.017 0.000 3.013 225 W HA 0.594 5.254 4.660 0.000 0.000 0.280 225 W C 1.146 177.668 176.519 0.006 0.000 1.249 225 W CA 0.103 57.453 57.345 0.008 0.000 1.577 225 W CB -0.374 29.087 29.460 0.002 0.000 1.057 225 W HN 0.676 nan 8.180 nan 0.000 0.613 226 A N 0.554 123.343 122.820 -0.052 0.000 2.508 226 A HA 0.581 4.902 4.320 0.001 0.000 0.250 226 A C 1.738 179.300 177.584 -0.036 0.000 1.208 226 A CA 0.273 52.318 52.037 0.013 0.000 0.960 226 A CB -0.575 18.445 19.000 0.032 0.000 1.099 226 A HN 0.776 nan 8.150 nan 0.000 0.542 227 G N 0.308 109.067 108.800 -0.067 0.000 2.249 227 G HA2 -0.261 3.700 3.960 0.001 0.000 0.273 227 G HA3 -0.261 3.700 3.960 0.001 0.000 0.273 227 G C -0.127 174.743 174.900 -0.050 0.000 1.036 227 G CA 0.532 45.606 45.100 -0.044 0.000 0.824 227 G HN 0.661 nan 8.290 nan 0.000 0.504 228 N N -0.103 118.549 118.700 -0.079 0.000 2.710 228 N HA 0.327 5.068 4.740 0.001 0.000 0.244 228 N C 0.608 176.074 175.510 -0.073 0.000 1.321 228 N CA -0.311 52.699 53.050 -0.067 0.000 0.758 228 N CB -0.237 38.216 38.487 -0.057 0.000 1.284 228 N HN 0.758 nan 8.380 nan 0.000 0.530 229 I N 0.629 121.174 120.570 -0.041 0.000 7.004 229 I HA -0.330 3.841 4.170 0.001 0.000 0.126 229 I C 0.010 176.151 176.117 0.039 0.000 1.826 229 I CA -0.009 61.301 61.300 0.017 0.000 2.066 229 I CB -0.888 37.052 38.000 -0.100 0.000 3.565 229 I HN 0.347 nan 8.210 nan 0.000 0.178 230 L N 5.520 126.725 121.223 -0.030 0.000 2.615 230 L HA 0.182 4.523 4.340 0.001 0.000 0.284 230 L C 0.856 177.744 176.870 0.029 0.000 1.237 230 L CA 1.112 55.848 54.840 -0.174 0.000 0.905 230 L CB 0.147 42.008 42.059 -0.330 0.000 1.149 230 L HN 0.586 nan 8.230 nan 0.000 0.499 231 R N 2.324 122.816 120.500 -0.012 0.000 2.728 231 R HA 0.708 5.048 4.340 0.001 0.000 0.274 231 R C -1.087 175.241 176.300 0.047 0.000 1.030 231 R CA -0.606 55.551 56.100 0.096 0.000 0.876 231 R CB 1.373 31.773 30.300 0.165 0.000 1.259 231 R HN 0.544 nan 8.270 nan 0.000 0.468 232 T N -1.545 113.046 114.554 0.063 0.000 2.587 232 T HA 0.171 4.522 4.350 0.001 0.000 0.282 232 T C 0.272 174.985 174.700 0.020 0.000 1.018 232 T CA -0.328 61.792 62.100 0.035 0.000 1.120 232 T CB 1.349 70.233 68.868 0.026 0.000 1.538 232 T HN 0.638 nan 8.240 nan 0.000 0.480 233 Q N 0.206 119.991 119.800 -0.025 0.000 2.084 233 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 233 Q C -0.053 175.909 176.000 -0.063 0.000 0.978 233 Q CA 1.575 57.341 55.803 -0.060 0.000 0.844 233 Q CB -0.007 28.666 28.738 -0.107 0.000 0.898 233 Q HN 0.640 nan 8.270 nan 0.000 0.426 234 E N -0.400 119.746 120.200 -0.089 0.000 2.971 234 E HA -0.177 4.173 4.350 0.001 0.000 0.278 234 E C -0.342 176.071 176.600 -0.313 0.000 1.009 234 E CA 1.177 57.548 56.400 -0.049 0.000 0.862 234 E CB -2.247 27.590 29.700 0.229 0.000 1.436 234 E HN 0.477 nan 8.360 nan 0.000 0.434 235 S N -1.517 113.789 115.700 -0.657 0.000 2.727 235 S HA 0.468 4.938 4.470 0.001 0.000 0.278 235 S C -0.320 173.816 174.600 -0.773 0.000 1.186 235 S CA -0.640 57.012 58.200 -0.913 0.000 0.836 235 S CB 1.948 65.119 63.200 -0.049 0.000 1.186 235 S HN 0.236 nan 8.310 nan 0.000 0.499 236 E N 0.064 120.037 120.200 -0.379 0.000 2.398 236 E HA 0.394 4.745 4.350 0.001 0.000 0.263 236 E C 0.577 177.143 176.600 -0.057 0.000 1.046 236 E CA -0.796 55.512 56.400 -0.152 0.000 0.908 236 E CB 0.091 29.832 29.700 0.068 0.000 0.963 236 E HN 0.825 nan 8.360 nan 0.000 0.431 237 c N 1.721 120.299 118.600 -0.037 0.000 2.574 237 c HA 0.749 5.320 4.570 0.001 0.000 0.335 237 c C 0.189 174.312 174.090 0.055 0.000 1.493 237 c CA -0.873 55.459 56.329 0.006 0.000 2.217 237 c CB -0.083 42.430 42.510 0.006 0.000 2.056 237 c HN 0.601 nan 8.230 nan 0.000 0.607 238 V N -0.611 119.318 119.914 0.025 0.000 2.888 238 V HA 0.553 4.674 4.120 0.001 0.000 0.309 238 V C -0.448 175.626 176.094 -0.033 0.000 1.114 238 V CA -0.244 62.035 62.300 -0.035 0.000 0.940 238 V CB 1.255 33.038 31.823 -0.067 0.000 1.021 238 V HN 1.191 nan 8.190 nan 0.000 0.426 239 c N 3.008 121.567 118.600 -0.068 0.000 2.561 239 c HA 0.725 5.296 4.570 0.001 0.000 0.319 239 c C -0.459 173.640 174.090 0.014 0.000 1.198 239 c CA -0.527 55.806 56.329 0.007 0.000 1.665 239 c CB 1.151 43.706 42.510 0.074 0.000 2.258 239 c HN 1.031 nan 8.230 nan 0.000 0.493 240 H N 1.681 120.709 119.070 -0.070 0.000 2.934 240 H HA 0.245 4.801 4.556 0.001 0.000 0.340 240 H C -0.369 174.917 175.328 -0.070 0.000 1.008 240 H CA -0.213 55.803 56.048 -0.053 0.000 1.317 240 H CB 0.654 30.395 29.762 -0.036 0.000 1.670 240 H HN 0.890 nan 8.280 nan 0.000 0.516 241 K N 3.337 123.483 120.400 -0.424 0.000 3.016 241 K HA -0.244 4.077 4.320 0.001 0.000 0.262 241 K C 0.884 177.135 176.600 -0.581 0.000 1.043 241 K CA 0.921 56.991 56.287 -0.362 0.000 0.761 241 K CB -1.411 30.851 32.500 -0.397 0.000 1.230 241 K HN 1.095 nan 8.250 nan 0.000 0.485 242 G N -1.428 106.899 108.800 -0.788 0.000 2.199 242 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 242 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 242 G C 0.154 174.772 174.900 -0.471 0.000 0.982 242 G CA 0.120 44.503 45.100 -1.194 0.000 0.632 242 G HN 0.247 nan 8.290 nan 0.000 0.529 243 V N 1.159 120.927 119.914 -0.243 0.000 2.383 243 V HA 0.486 4.607 4.120 0.001 0.000 0.275 243 V C 0.492 176.610 176.094 0.039 0.000 1.036 243 V CA -0.300 61.967 62.300 -0.056 0.000 0.889 243 V CB 1.383 33.207 31.823 0.001 0.000 0.985 243 V HN 0.443 nan 8.190 nan 0.000 0.459 244 c N 7.502 126.158 118.600 0.094 0.000 2.362 244 c HA 0.450 5.020 4.570 0.001 0.000 0.309 244 c C -2.387 171.783 174.090 0.132 0.000 1.110 244 c CA -1.562 54.835 56.329 0.114 0.000 1.485 244 c CB 0.441 43.029 42.510 0.130 0.000 1.949 244 c HN 0.615 nan 8.230 nan 0.000 0.419 245 P HA 0.380 nan 4.420 nan 0.000 0.275 245 P C -0.671 176.573 177.300 -0.093 0.000 1.228 245 P CA 0.049 63.034 63.100 -0.192 0.000 0.786 245 P CB 0.782 32.314 31.700 -0.279 0.000 0.927 246 V N 3.453 123.297 119.914 -0.117 0.000 2.686 246 V HA 0.241 4.362 4.120 0.001 0.000 0.306 246 V C -0.214 175.831 176.094 -0.081 0.000 1.065 246 V CA -0.752 61.545 62.300 -0.005 0.000 0.894 246 V CB 2.439 34.388 31.823 0.208 0.000 1.004 246 V HN 0.188 nan 8.190 nan 0.000 0.424 247 V N 6.077 125.946 119.914 -0.075 0.000 2.407 247 V HA 0.543 4.663 4.120 0.001 0.000 0.278 247 V C 0.042 176.138 176.094 0.003 0.000 1.037 247 V CA -0.126 62.125 62.300 -0.081 0.000 0.900 247 V CB 1.251 33.011 31.823 -0.106 0.000 0.983 247 V HN 0.833 nan 8.190 nan 0.000 0.459 248 M N 3.473 123.114 119.600 0.069 0.000 2.530 248 M HA 0.584 5.064 4.480 0.001 0.000 0.307 248 M C -0.565 175.851 176.300 0.194 0.000 1.161 248 M CA -0.330 55.061 55.300 0.153 0.000 0.903 248 M CB 2.773 35.555 32.600 0.304 0.000 1.711 248 M HN 0.540 nan 8.290 nan 0.000 0.451 249 T N 0.347 114.957 114.554 0.095 0.000 2.893 249 T HA 0.543 4.893 4.350 0.001 0.000 0.291 249 T C -1.571 173.082 174.700 -0.078 0.000 1.028 249 T CA -0.626 61.510 62.100 0.059 0.000 0.995 249 T CB 1.820 70.667 68.868 -0.035 0.000 1.051 249 T HN 0.561 nan 8.240 nan 0.000 0.470 250 D N 0.204 120.547 120.400 -0.095 0.000 2.970 250 D HA 0.633 5.273 4.640 0.001 0.000 0.230 250 D C -0.114 176.128 176.300 -0.097 0.000 1.276 250 D CA 0.368 54.199 54.000 -0.282 0.000 0.910 250 D CB 1.683 41.943 40.800 -0.901 0.000 1.590 250 D HN 0.986 nan 8.370 nan 0.000 0.551 251 G N 2.637 111.389 108.800 -0.080 0.000 2.347 251 G HA2 0.086 4.046 3.960 0.001 0.000 0.341 251 G HA3 0.086 4.046 3.960 0.001 0.000 0.341 251 G C -3.032 171.857 174.900 -0.020 0.000 1.287 251 G CA -0.998 44.081 45.100 -0.035 0.000 0.984 251 G HN 0.390 nan 8.290 nan 0.000 0.526 252 P HA 0.425 nan 4.420 nan 0.000 0.269 252 P C 0.792 178.123 177.300 0.052 0.000 1.209 252 P CA 0.757 63.839 63.100 -0.030 0.000 0.776 252 P CB 1.044 32.684 31.700 -0.101 0.000 0.876 253 A N 2.723 125.560 122.820 0.028 0.000 2.119 253 A HA -0.081 4.240 4.320 0.001 0.000 0.216 253 A C 1.089 178.614 177.584 -0.099 0.000 1.152 253 A CA 1.020 53.096 52.037 0.065 0.000 0.708 253 A CB -0.826 18.199 19.000 0.041 0.000 0.805 253 A HN 0.683 nan 8.150 nan 0.000 0.460 254 N N -1.114 117.499 118.700 -0.145 0.000 2.299 254 N HA 0.138 4.879 4.740 0.001 0.000 0.246 254 N C -0.547 174.749 175.510 -0.356 0.000 1.254 254 N CA -0.289 52.672 53.050 -0.147 0.000 0.879 254 N CB -0.079 38.384 38.487 -0.040 0.000 1.214 254 N HN 0.248 nan 8.380 nan 0.000 0.510 255 N N 0.289 118.566 118.700 -0.705 0.000 3.277 255 N HA 0.235 4.976 4.740 0.001 0.000 0.278 255 N C -1.391 173.393 175.510 -1.209 0.000 1.544 255 N CA -0.530 51.703 53.050 -1.362 0.000 0.869 255 N CB 2.010 40.108 38.487 -0.647 0.000 1.584 255 N HN 0.090 nan 8.380 nan 0.000 0.564 256 R N 0.471 120.167 120.500 -1.340 0.000 2.585 256 R HA 0.422 4.763 4.340 0.001 0.000 0.275 256 R C -0.489 175.695 176.300 -0.193 0.000 1.018 256 R CA 0.369 56.123 56.100 -0.577 0.000 1.072 256 R CB 0.005 30.090 30.300 -0.359 0.000 0.953 256 R HN 0.533 nan 8.270 nan 0.000 0.419 257 A N 2.753 125.550 122.820 -0.039 0.000 2.483 257 A HA 0.769 5.089 4.320 0.001 0.000 0.286 257 A C -1.434 176.163 177.584 0.022 0.000 1.207 257 A CA -0.468 51.556 52.037 -0.022 0.000 0.764 257 A CB 1.714 20.681 19.000 -0.056 0.000 1.341 257 A HN 0.768 nan 8.150 nan 0.000 0.428 258 A N 0.668 123.549 122.820 0.100 0.000 2.316 258 A HA 0.631 4.952 4.320 0.001 0.000 0.324 258 A C -0.154 177.615 177.584 0.308 0.000 1.375 258 A CA -0.218 51.945 52.037 0.210 0.000 0.882 258 A CB -0.305 18.909 19.000 0.357 0.000 1.152 258 A HN 0.666 nan 8.150 nan 0.000 0.512 259 T N 2.894 117.528 114.554 0.133 0.000 2.837 259 T HA 0.474 4.825 4.350 0.001 0.000 0.285 259 T C -0.106 174.606 174.700 0.019 0.000 0.984 259 T CA -0.183 61.979 62.100 0.103 0.000 1.049 259 T CB 0.828 69.687 68.868 -0.014 0.000 0.947 259 T HN 0.636 nan 8.240 nan 0.000 0.472 260 K N 2.194 122.606 120.400 0.020 0.000 2.385 260 K HA 0.588 4.909 4.320 0.001 0.000 0.248 260 K C -1.047 175.444 176.600 -0.181 0.000 0.955 260 K CA -1.061 55.119 56.287 -0.178 0.000 0.816 260 K CB 1.887 34.106 32.500 -0.468 0.000 1.250 260 K HN 0.308 nan 8.250 nan 0.000 0.434 261 I N 3.303 123.704 120.570 -0.282 0.000 2.339 261 I HA 0.383 4.553 4.170 0.001 0.000 0.290 261 I C -0.147 175.693 176.117 -0.463 0.000 0.994 261 I CA -0.622 60.435 61.300 -0.406 0.000 1.191 261 I CB 0.591 38.264 38.000 -0.545 0.000 1.343 261 I HN 0.505 nan 8.210 nan 0.000 0.458 262 I N 6.749 127.030 120.570 -0.482 0.000 2.389 262 I HA 0.292 4.462 4.170 0.001 0.000 0.288 262 I C -0.938 174.731 176.117 -0.747 0.000 0.999 262 I CA -0.764 60.209 61.300 -0.545 0.000 1.129 262 I CB 1.320 39.039 38.000 -0.467 0.000 1.288 262 I HN 0.320 nan 8.210 nan 0.000 0.444 263 Y N 5.989 126.000 120.300 -0.482 0.000 2.367 263 Y HA 0.460 5.010 4.550 0.001 0.000 0.342 263 Y C -0.339 175.282 175.900 -0.464 0.000 0.979 263 Y CA -0.387 57.514 58.100 -0.332 0.000 1.161 263 Y CB 0.610 38.954 38.460 -0.194 0.000 1.155 263 Y HN 0.314 nan 8.280 nan 0.000 0.503 264 F N 2.418 122.388 119.950 0.035 0.000 2.458 264 F HA 0.572 5.100 4.527 0.001 0.000 0.330 264 F C -0.009 175.745 175.800 -0.076 0.000 1.082 264 F CA -1.101 56.883 58.000 -0.025 0.000 0.995 264 F CB 1.806 40.783 39.000 -0.038 0.000 1.170 264 F HN 0.213 nan 8.300 nan 0.000 0.478 265 K N 1.678 122.117 120.400 0.065 0.000 2.541 265 K HA 0.271 4.591 4.320 0.001 0.000 0.250 265 K C -0.671 175.789 176.600 -0.233 0.000 0.950 265 K CA -0.403 55.818 56.287 -0.110 0.000 0.805 265 K CB 0.942 33.362 32.500 -0.134 0.000 1.166 265 K HN 0.771 nan 8.250 nan 0.000 0.430 266 E N 2.509 122.380 120.200 -0.547 0.000 2.440 266 E HA -0.278 4.072 4.350 0.001 0.000 0.246 266 E C 0.472 176.593 176.600 -0.799 0.000 1.165 266 E CA 0.710 56.354 56.400 -1.259 0.000 0.726 266 E CB -1.501 27.846 29.700 -0.589 0.000 1.271 266 E HN 1.163 nan 8.360 nan 0.000 0.397 267 G N -0.098 108.444 108.800 -0.430 0.000 2.184 267 G HA2 -0.382 3.579 3.960 0.001 0.000 0.264 267 G HA3 -0.382 3.579 3.960 0.001 0.000 0.264 267 G C 0.140 175.081 174.900 0.068 0.000 0.975 267 G CA 0.947 45.971 45.100 -0.128 0.000 0.642 267 G HN 0.295 nan 8.290 nan 0.000 0.536 268 K N -0.037 120.413 120.400 0.083 0.000 2.138 268 K HA 0.636 4.957 4.320 0.001 0.000 0.263 268 K C 0.472 177.169 176.600 0.162 0.000 0.965 268 K CA -0.966 55.391 56.287 0.116 0.000 0.868 268 K CB 1.758 34.268 32.500 0.016 0.000 1.083 268 K HN 0.195 nan 8.250 nan 0.000 0.443 269 I N 3.679 124.304 120.570 0.091 0.000 2.517 269 I HA -0.107 4.064 4.170 0.001 0.000 0.285 269 I C 1.274 177.334 176.117 -0.095 0.000 1.106 269 I CA 0.126 61.358 61.300 -0.113 0.000 1.402 269 I CB 0.664 38.592 38.000 -0.120 0.000 1.399 269 I HN 0.539 nan 8.210 nan 0.000 0.535 270 Q N 5.224 124.951 119.800 -0.121 0.000 2.349 270 Q HA 0.214 4.554 4.340 0.001 0.000 0.209 270 Q C 0.308 176.256 176.000 -0.087 0.000 0.920 270 Q CA 0.710 56.464 55.803 -0.081 0.000 0.901 270 Q CB 0.637 29.334 28.738 -0.067 0.000 1.021 270 Q HN 0.587 nan 8.270 nan 0.000 0.519 271 K N -0.237 120.118 120.400 -0.074 0.000 2.598 271 K HA 0.430 4.751 4.320 0.001 0.000 0.271 271 K C -1.815 174.794 176.600 0.015 0.000 0.947 271 K CA -0.318 55.945 56.287 -0.041 0.000 0.854 271 K CB 1.387 33.824 32.500 -0.106 0.000 1.401 271 K HN -0.071 nan 8.250 nan 0.000 0.415 272 I N 2.758 123.308 120.570 -0.033 0.000 2.466 272 I HA 0.321 4.492 4.170 0.001 0.000 0.289 272 I C -0.732 175.357 176.117 -0.047 0.000 1.026 272 I CA -0.617 60.629 61.300 -0.090 0.000 1.078 272 I CB 2.097 39.986 38.000 -0.185 0.000 1.249 272 I HN 0.493 nan 8.210 nan 0.000 0.429 273 E N 5.293 125.482 120.200 -0.018 0.000 2.212 273 E HA 0.387 4.737 4.350 0.001 0.000 0.268 273 E C -1.100 175.460 176.600 -0.067 0.000 0.902 273 E CA -0.855 55.557 56.400 0.020 0.000 0.779 273 E CB 2.263 32.086 29.700 0.204 0.000 1.172 273 E HN 0.492 nan 8.360 nan 0.000 0.409 274 E N 1.450 121.622 120.200 -0.047 0.000 2.354 274 E HA 0.103 4.454 4.350 0.001 0.000 0.269 274 E C -0.407 176.227 176.600 0.056 0.000 1.036 274 E CA -0.519 55.845 56.400 -0.061 0.000 0.876 274 E CB 0.842 30.508 29.700 -0.057 0.000 1.009 274 E HN 0.218 nan 8.360 nan 0.000 0.416 275 L N 2.514 123.747 121.223 0.016 0.000 2.499 275 L HA 0.191 4.531 4.340 0.001 0.000 0.273 275 L C -0.542 176.448 176.870 0.200 0.000 1.195 275 L CA 0.631 55.532 54.840 0.102 0.000 0.882 275 L CB 0.186 42.251 42.059 0.011 0.000 1.133 275 L HN 0.603 nan 8.230 nan 0.000 0.483 276 A N 3.389 126.429 122.820 0.365 0.000 2.387 276 A HA 0.970 5.290 4.320 0.001 0.000 0.298 276 A C 0.272 177.903 177.584 0.080 0.000 1.165 276 A CA -0.035 52.062 52.037 0.102 0.000 0.814 276 A CB 0.858 19.809 19.000 -0.082 0.000 1.357 276 A HN 1.757 nan 8.150 nan 0.000 0.443 277 G N 0.037 108.852 108.800 0.025 0.000 2.548 277 G HA2 -0.135 3.825 3.960 0.001 0.000 0.208 277 G HA3 -0.135 3.825 3.960 0.001 0.000 0.208 277 G C -0.047 174.889 174.900 0.059 0.000 1.308 277 G CA 0.183 45.300 45.100 0.027 0.000 0.924 277 G HN 0.869 nan 8.290 nan 0.000 0.540 278 N N 0.931 119.671 118.700 0.066 0.000 2.299 278 N HA 0.377 5.117 4.740 0.001 0.000 0.187 278 N C 1.121 176.731 175.510 0.166 0.000 1.099 278 N CA 0.911 54.034 53.050 0.121 0.000 0.867 278 N CB 0.323 38.896 38.487 0.142 0.000 0.974 278 N HN 1.119 nan 8.380 nan 0.000 0.477 279 A N 0.890 123.717 122.820 0.011 0.000 2.492 279 A HA 0.059 4.380 4.320 0.001 0.000 0.254 279 A C 1.049 178.698 177.584 0.107 0.000 1.091 279 A CA 0.036 51.989 52.037 -0.141 0.000 0.768 279 A CB 0.290 19.144 19.000 -0.243 0.000 1.028 279 A HN 0.223 nan 8.150 nan 0.000 0.498 280 Q N 0.210 120.178 119.800 0.280 0.000 2.402 280 Q HA 0.065 4.406 4.340 0.001 0.000 0.206 280 Q C -0.213 176.090 176.000 0.505 0.000 0.919 280 Q CA 0.754 56.785 55.803 0.380 0.000 0.923 280 Q CB 0.297 29.243 28.738 0.347 0.000 1.048 280 Q HN 0.912 nan 8.270 nan 0.000 0.515 281 H N -0.754 118.479 119.070 0.273 0.000 3.123 281 H HA 0.340 4.896 4.556 0.001 0.000 0.346 281 H C -1.823 173.574 175.328 0.114 0.000 1.138 281 H CA -0.617 55.572 56.048 0.236 0.000 1.273 281 H CB 1.120 31.104 29.762 0.370 0.000 1.926 281 H HN -0.124 nan 8.280 nan 0.000 0.524 282 I N 4.150 124.577 120.570 -0.239 0.000 2.499 282 I HA 0.339 4.509 4.170 0.001 0.000 0.288 282 I C -0.725 175.308 176.117 -0.140 0.000 1.048 282 I CA -0.616 60.610 61.300 -0.122 0.000 1.062 282 I CB 1.593 39.527 38.000 -0.110 0.000 1.238 282 I HN 0.654 nan 8.210 nan 0.000 0.426 283 E N 4.676 124.870 120.200 -0.011 0.000 2.340 283 E HA 0.349 4.699 4.350 0.001 0.000 0.273 283 E C -0.680 175.912 176.600 -0.013 0.000 0.891 283 E CA -0.687 55.718 56.400 0.008 0.000 0.757 283 E CB 2.134 31.885 29.700 0.085 0.000 1.231 283 E HN 0.461 nan 8.360 nan 0.000 0.439 284 E N 0.048 120.238 120.200 -0.017 0.000 2.252 284 E HA -0.194 4.156 4.350 0.001 0.000 0.218 284 E C -0.719 175.850 176.600 -0.051 0.000 1.253 284 E CA 0.155 56.529 56.400 -0.043 0.000 0.705 284 E CB -1.586 28.047 29.700 -0.110 0.000 1.172 284 E HN 0.388 nan 8.360 nan 0.000 0.369 285 c N 1.280 119.855 118.600 -0.043 0.000 2.648 285 c HA 0.177 4.747 4.570 0.001 0.000 0.419 285 c C 1.147 175.222 174.090 -0.025 0.000 1.352 285 c CA -0.228 56.078 56.329 -0.039 0.000 1.816 285 c CB 0.387 42.865 42.510 -0.053 0.000 2.598 285 c HN 0.362 nan 8.230 nan 0.000 0.598 286 S N 2.220 117.923 115.700 0.005 0.000 2.438 286 S HA 0.464 4.934 4.470 0.001 0.000 0.316 286 S C -0.363 174.274 174.600 0.061 0.000 1.084 286 S CA -0.474 57.752 58.200 0.043 0.000 1.107 286 S CB 0.394 63.647 63.200 0.088 0.000 0.981 286 S HN 0.843 nan 8.310 nan 0.000 0.466 287 c N 3.632 122.278 118.600 0.076 0.000 2.561 287 c HA 0.894 5.464 4.570 0.001 0.000 0.319 287 c C -0.599 173.620 174.090 0.216 0.000 1.198 287 c CA -1.044 55.327 56.329 0.069 0.000 1.665 287 c CB -0.030 42.478 42.510 -0.002 0.000 2.258 287 c HN 0.958 nan 8.230 nan 0.000 0.493 288 Y N -0.443 119.927 120.300 0.116 0.000 2.609 288 Y HA 0.829 5.379 4.550 0.001 0.000 0.336 288 Y C -0.320 175.717 175.900 0.229 0.000 1.129 288 Y CA -0.878 57.376 58.100 0.258 0.000 1.040 288 Y CB 0.966 39.644 38.460 0.364 0.000 1.310 288 Y HN 0.862 nan 8.280 nan 0.000 0.460 289 G N 0.385 109.379 108.800 0.323 0.000 2.481 289 G HA2 0.860 4.821 3.960 0.001 0.000 0.315 289 G HA3 0.860 4.821 3.960 0.001 0.000 0.315 289 G C -1.754 173.431 174.900 0.476 0.000 1.231 289 G CA -0.692 44.501 45.100 0.155 0.000 0.968 289 G HN 1.486 nan 8.290 nan 0.000 0.482 290 A N -0.552 122.493 122.820 0.376 0.000 2.565 290 A HA 0.711 5.031 4.320 0.001 0.000 0.298 290 A C 0.518 178.245 177.584 0.238 0.000 1.062 290 A CA 0.430 52.757 52.037 0.484 0.000 0.723 290 A CB 0.798 20.100 19.000 0.504 0.000 1.282 290 A HN 2.603 nan 8.150 nan 0.000 0.400 291 G N 0.591 109.498 108.800 0.177 0.000 2.390 291 G HA2 0.194 4.155 3.960 0.001 0.000 0.299 291 G HA3 0.194 4.155 3.960 0.001 0.000 0.299 291 G C 1.814 176.729 174.900 0.026 0.000 1.002 291 G CA 1.705 46.851 45.100 0.076 0.000 0.979 291 G HN 2.974 nan 8.290 nan 0.000 0.513 292 G N -3.310 105.481 108.800 -0.016 0.000 2.168 292 G HA2 -0.029 3.931 3.960 0.001 0.000 0.263 292 G HA3 -0.029 3.931 3.960 0.001 0.000 0.263 292 G C 0.340 175.119 174.900 -0.201 0.000 0.977 292 G CA 0.715 45.684 45.100 -0.217 0.000 0.659 292 G HN 1.697 nan 8.290 nan 0.000 0.533 293 V N 1.060 120.921 119.914 -0.088 0.000 2.540 293 V HA 0.639 4.759 4.120 0.001 0.000 0.302 293 V C 0.398 176.434 176.094 -0.098 0.000 1.035 293 V CA -0.866 61.388 62.300 -0.076 0.000 0.873 293 V CB 1.965 33.769 31.823 -0.033 0.000 0.992 293 V HN 0.275 nan 8.190 nan 0.000 0.428 294 I N 4.547 125.048 120.570 -0.115 0.000 2.336 294 I HA 0.444 4.615 4.170 0.001 0.000 0.292 294 I C 0.020 176.013 176.117 -0.206 0.000 0.991 294 I CA -0.424 60.776 61.300 -0.168 0.000 1.227 294 I CB 1.290 39.226 38.000 -0.106 0.000 1.366 294 I HN 0.469 nan 8.210 nan 0.000 0.466 295 K N 5.519 125.683 120.400 -0.392 0.000 2.323 295 K HA 0.543 4.864 4.320 0.001 0.000 0.259 295 K C -1.463 174.993 176.600 -0.241 0.000 0.947 295 K CA -0.554 55.547 56.287 -0.310 0.000 0.819 295 K CB 1.886 34.184 32.500 -0.337 0.000 1.109 295 K HN 0.544 nan 8.250 nan 0.000 0.429 296 c N 4.167 122.698 118.600 -0.115 0.000 2.298 296 c HA 0.476 5.046 4.570 0.001 0.000 0.323 296 c C -0.355 173.712 174.090 -0.040 0.000 1.284 296 c CA -0.908 55.380 56.329 -0.067 0.000 1.577 296 c CB -0.444 42.020 42.510 -0.077 0.000 2.249 296 c HN 0.649 nan 8.230 nan 0.000 0.497 297 I N 3.640 124.207 120.570 -0.006 0.000 2.330 297 I HA 0.435 4.605 4.170 0.001 0.000 0.289 297 I C 0.407 176.517 176.117 -0.013 0.000 1.001 297 I CA 0.442 61.739 61.300 -0.006 0.000 1.193 297 I CB 0.508 38.515 38.000 0.013 0.000 1.345 297 I HN 0.714 nan 8.210 nan 0.000 0.461 298 c N 4.485 123.066 118.600 -0.032 0.000 2.857 298 c HA 0.691 5.262 4.570 0.001 0.000 0.397 298 c C 0.276 174.359 174.090 -0.011 0.000 1.558 298 c CA -1.061 55.249 56.329 -0.031 0.000 1.694 298 c CB 1.742 44.223 42.510 -0.049 0.000 2.120 298 c HN 0.726 nan 8.230 nan 0.000 0.475 299 R N 1.206 121.710 120.500 0.007 0.000 2.360 299 R HA 0.344 4.684 4.340 0.001 0.000 0.318 299 R C -1.523 174.857 176.300 0.134 0.000 0.950 299 R CA -0.056 56.073 56.100 0.049 0.000 0.837 299 R CB 0.736 31.045 30.300 0.016 0.000 1.165 299 R HN 0.823 nan 8.270 nan 0.000 0.458 300 D N 3.339 123.842 120.400 0.172 0.000 2.393 300 D HA 0.034 4.674 4.640 0.001 0.000 0.232 300 D C 0.036 176.471 176.300 0.225 0.000 1.192 300 D CA -0.088 54.081 54.000 0.282 0.000 0.882 300 D CB 1.014 42.010 40.800 0.327 0.000 1.038 300 D HN 0.614 nan 8.370 nan 0.000 0.499 301 N N 3.068 121.914 118.700 0.244 0.000 2.412 301 N HA 0.002 4.743 4.740 0.001 0.000 0.184 301 N C 0.783 176.265 175.510 -0.047 0.000 1.101 301 N CA 0.157 53.239 53.050 0.053 0.000 0.881 301 N CB 0.078 38.609 38.487 0.074 0.000 0.969 301 N HN 0.512 nan 8.380 nan 0.000 0.459 302 W N 0.492 121.578 121.300 -0.356 0.000 2.601 302 W HA 0.284 4.945 4.660 0.001 0.000 0.292 302 W C 1.323 177.786 176.519 -0.093 0.000 1.153 302 W CA 1.137 58.313 57.345 -0.282 0.000 1.448 302 W CB 0.089 29.355 29.460 -0.322 0.000 1.113 302 W HN -0.147 nan 8.180 nan 0.000 0.548 303 K N -1.460 118.903 120.400 -0.062 0.000 2.509 303 K HA 0.266 4.587 4.320 0.001 0.000 0.205 303 K C 0.997 177.542 176.600 -0.091 0.000 1.336 303 K CA 0.491 56.650 56.287 -0.213 0.000 0.912 303 K CB -0.149 32.094 32.500 -0.427 0.000 1.568 303 K HN -0.132 nan 8.250 nan 0.000 0.475 304 G N 0.589 109.385 108.800 -0.007 0.000 2.378 304 G HA2 0.331 4.291 3.960 0.001 0.000 0.255 304 G HA3 0.331 4.291 3.960 0.001 0.000 0.255 304 G C 0.506 175.431 174.900 0.042 0.000 1.270 304 G CA 0.088 45.188 45.100 -0.001 0.000 0.876 304 G HN 0.307 nan 8.290 nan 0.000 0.521 305 A N 2.744 125.562 122.820 -0.004 0.000 2.178 305 A HA 0.109 4.429 4.320 0.001 0.000 0.211 305 A C 1.345 178.943 177.584 0.024 0.000 1.157 305 A CA 0.143 52.186 52.037 0.010 0.000 0.780 305 A CB -0.301 18.692 19.000 -0.013 0.000 0.828 305 A HN 0.731 nan 8.150 nan 0.000 0.476 306 N N 0.598 119.317 118.700 0.033 0.000 2.513 306 N HA 0.215 4.955 4.740 0.001 0.000 0.274 306 N C -0.609 175.030 175.510 0.214 0.000 1.189 306 N CA -0.316 52.786 53.050 0.087 0.000 0.975 306 N CB 0.459 38.981 38.487 0.057 0.000 1.157 306 N HN 0.190 nan 8.380 nan 0.000 0.465 307 R N 0.548 121.143 120.500 0.158 0.000 2.349 307 R HA 0.380 4.721 4.340 0.001 0.000 0.299 307 R C -2.203 174.125 176.300 0.047 0.000 1.027 307 R CA -1.566 54.598 56.100 0.107 0.000 0.958 307 R CB 0.752 31.066 30.300 0.024 0.000 1.047 307 R HN 0.477 nan 8.270 nan 0.000 0.468 308 P HA 0.054 nan 4.420 nan 0.000 0.272 308 P C -0.816 176.373 177.300 -0.185 0.000 1.223 308 P CA -0.219 62.632 63.100 -0.414 0.000 0.784 308 P CB 0.715 32.148 31.700 -0.445 0.000 0.923 309 V N 4.039 123.851 119.914 -0.169 0.000 2.482 309 V HA 0.357 4.478 4.120 0.001 0.000 0.295 309 V C 0.108 176.162 176.094 -0.067 0.000 1.026 309 V CA -0.378 61.876 62.300 -0.077 0.000 0.856 309 V CB 1.275 33.083 31.823 -0.025 0.000 1.001 309 V HN 0.377 nan 8.190 nan 0.000 0.424 310 I N 3.697 124.233 120.570 -0.057 0.000 2.336 310 I HA 0.418 4.589 4.170 0.001 0.000 0.292 310 I C 0.233 176.339 176.117 -0.019 0.000 0.991 310 I CA -0.048 61.236 61.300 -0.026 0.000 1.227 310 I CB 1.818 39.780 38.000 -0.063 0.000 1.366 310 I HN 0.489 nan 8.210 nan 0.000 0.466 311 T N 7.408 121.975 114.554 0.021 0.000 2.758 311 T HA 0.594 4.944 4.350 0.001 0.000 0.285 311 T C -0.137 174.593 174.700 0.050 0.000 0.981 311 T CA -0.271 61.834 62.100 0.008 0.000 0.965 311 T CB 0.656 69.528 68.868 0.007 0.000 0.927 311 T HN 0.270 nan 8.240 nan 0.000 0.448 312 I N 2.722 123.306 120.570 0.024 0.000 2.433 312 I HA 0.318 4.489 4.170 0.001 0.000 0.292 312 I C -0.273 175.870 176.117 0.044 0.000 1.001 312 I CA -0.896 60.450 61.300 0.078 0.000 1.119 312 I CB 1.842 39.879 38.000 0.061 0.000 1.289 312 I HN 0.455 nan 8.210 nan 0.000 0.438 313 D N 8.810 129.247 120.400 0.062 0.000 2.396 313 D HA 0.225 4.865 4.640 0.001 0.000 0.225 313 D C -1.748 174.570 176.300 0.030 0.000 1.121 313 D CA -2.141 51.865 54.000 0.009 0.000 0.853 313 D CB 1.729 42.522 40.800 -0.012 0.000 1.043 313 D HN 0.233 nan 8.370 nan 0.000 0.500 314 P HA 0.000 nan 4.420 nan 0.000 0.236 314 P C 0.692 178.028 177.300 0.060 0.000 1.177 314 P CA 0.598 63.754 63.100 0.093 0.000 0.773 314 P CB 0.812 32.571 31.700 0.099 0.000 0.878 315 E N -0.524 119.700 120.200 0.040 0.000 2.075 315 E HA 0.052 4.402 4.350 0.001 0.000 0.190 315 E C 1.941 178.506 176.600 -0.058 0.000 0.969 315 E CA 0.801 57.221 56.400 0.032 0.000 0.815 315 E CB -0.266 29.480 29.700 0.077 0.000 0.776 315 E HN 0.080 nan 8.360 nan 0.000 0.457 316 M N -0.080 119.476 119.600 -0.074 0.000 2.476 316 M HA 0.060 4.541 4.480 0.001 0.000 0.262 316 M C 0.631 176.804 176.300 -0.211 0.000 1.079 316 M CA 0.730 55.964 55.300 -0.110 0.000 1.104 316 M CB -0.536 32.018 32.600 -0.077 0.000 1.409 316 M HN 0.199 nan 8.290 nan 0.000 0.467 317 M N 1.725 121.146 119.600 -0.298 0.000 2.350 317 M HA -0.181 4.299 4.480 0.001 0.000 0.190 317 M C -0.174 175.851 176.300 -0.457 0.000 0.710 317 M CA 0.690 55.546 55.300 -0.741 0.000 0.495 317 M CB -2.357 29.521 32.600 -1.204 0.000 1.136 317 M HN 0.418 nan 8.290 nan 0.000 0.901 318 T N -2.653 111.844 114.554 -0.096 0.000 2.887 318 T HA 0.918 5.268 4.350 0.001 0.000 0.292 318 T C -0.584 174.220 174.700 0.174 0.000 1.087 318 T CA -0.768 61.354 62.100 0.037 0.000 1.009 318 T CB 2.903 71.743 68.868 -0.048 0.000 1.203 318 T HN 0.560 nan 8.240 nan 0.000 0.518 319 H N -0.932 118.164 119.070 0.043 0.000 3.017 319 H HA 0.742 5.298 4.556 0.001 0.000 0.346 319 H C -1.374 173.956 175.328 0.004 0.000 1.286 319 H CA -0.769 55.297 56.048 0.030 0.000 1.120 319 H CB 1.512 31.297 29.762 0.039 0.000 1.860 319 H HN 1.009 nan 8.280 nan 0.000 0.542 320 T N -0.790 113.760 114.554 -0.007 0.000 2.901 320 T HA 0.629 4.979 4.350 0.001 0.000 0.293 320 T C -0.368 174.390 174.700 0.098 0.000 1.084 320 T CA -0.571 61.498 62.100 -0.051 0.000 1.008 320 T CB 1.719 70.563 68.868 -0.041 0.000 1.170 320 T HN 0.937 nan 8.240 nan 0.000 0.509 321 S N 0.097 115.833 115.700 0.060 0.000 2.595 321 S HA 0.910 5.380 4.470 0.001 0.000 0.281 321 S C -0.960 173.640 174.600 -0.000 0.000 1.117 321 S CA -0.862 57.359 58.200 0.034 0.000 0.873 321 S CB 2.272 65.496 63.200 0.041 0.000 1.108 321 S HN 1.343 nan 8.310 nan 0.000 0.477 322 K N 0.065 120.436 120.400 -0.048 0.000 2.410 322 K HA 0.448 4.769 4.320 0.001 0.000 0.261 322 K C -1.802 174.718 176.600 -0.132 0.000 0.847 322 K CA -0.973 55.312 56.287 -0.005 0.000 0.673 322 K CB 0.198 32.738 32.500 0.067 0.000 1.377 322 K HN 0.547 nan 8.250 nan 0.000 0.330 323 Y N 0.669 120.979 120.300 0.017 0.000 2.528 323 Y HA 0.423 4.974 4.550 0.001 0.000 0.335 323 Y C 0.264 176.169 175.900 0.007 0.000 1.093 323 Y CA -1.059 57.048 58.100 0.011 0.000 1.134 323 Y CB 1.471 39.932 38.460 0.003 0.000 1.253 323 Y HN 0.303 nan 8.280 nan 0.000 0.478 324 L N 1.900 123.215 121.223 0.154 0.000 2.601 324 L HA -0.187 4.153 4.340 0.001 0.000 0.277 324 L C 0.660 177.584 176.870 0.089 0.000 1.219 324 L CA 0.004 54.899 54.840 0.091 0.000 0.915 324 L CB 0.275 42.370 42.059 0.059 0.000 1.160 324 L HN 0.970 nan 8.230 nan 0.000 0.494 325 c N 1.433 120.067 118.600 0.057 0.000 2.435 325 c HA -0.092 4.478 4.570 0.001 0.000 0.279 325 c C 1.847 175.945 174.090 0.013 0.000 1.321 325 c CA 0.125 56.475 56.329 0.035 0.000 1.752 325 c CB -0.554 41.972 42.510 0.026 0.000 1.959 325 c HN 0.879 nan 8.230 nan 0.000 0.500 326 S N 1.220 116.924 115.700 0.006 0.000 2.558 326 S HA 0.001 4.471 4.470 0.001 0.000 0.288 326 S C 1.461 176.050 174.600 -0.019 0.000 1.318 326 S CA -0.161 58.032 58.200 -0.012 0.000 1.056 326 S CB 0.402 63.589 63.200 -0.021 0.000 0.853 326 S HN 0.692 nan 8.310 nan 0.000 0.505 327 K N 2.862 123.246 120.400 -0.026 0.000 2.442 327 K HA -0.010 4.311 4.320 0.001 0.000 0.198 327 K C 0.127 176.706 176.600 -0.035 0.000 1.044 327 K CA 0.698 56.966 56.287 -0.031 0.000 0.948 327 K CB -0.334 32.147 32.500 -0.032 0.000 0.762 327 K HN 0.400 nan 8.250 nan 0.000 0.472 328 V N 3.775 123.666 119.914 -0.038 0.000 2.364 328 V HA 0.100 4.221 4.120 0.001 0.000 0.252 328 V C 0.264 176.331 176.094 -0.046 0.000 1.075 328 V CA -0.146 62.126 62.300 -0.047 0.000 1.033 328 V CB -0.122 31.666 31.823 -0.057 0.000 1.116 328 V HN 0.207 nan 8.190 nan 0.000 0.488 329 L N 5.035 126.233 121.223 -0.043 0.000 2.349 329 L HA 0.369 4.710 4.340 0.001 0.000 0.275 329 L C 1.244 178.085 176.870 -0.049 0.000 1.115 329 L CA 0.080 54.899 54.840 -0.036 0.000 0.820 329 L CB 1.174 43.215 42.059 -0.031 0.000 1.135 329 L HN 0.763 nan 8.230 nan 0.000 0.445 330 T N -3.984 110.543 114.554 -0.044 0.000 3.058 330 T HA 0.135 4.486 4.350 0.001 0.000 0.278 330 T C 0.226 174.899 174.700 -0.044 0.000 0.974 330 T CA -0.505 61.551 62.100 -0.073 0.000 0.893 330 T CB 0.180 68.979 68.868 -0.115 0.000 1.138 330 T HN 0.406 nan 8.240 nan 0.000 0.529 331 D N 1.833 122.228 120.400 -0.008 0.000 2.411 331 D HA 0.523 5.164 4.640 0.001 0.000 0.251 331 D C -0.621 175.693 176.300 0.023 0.000 1.201 331 D CA 0.192 54.202 54.000 0.018 0.000 0.996 331 D CB 1.692 42.515 40.800 0.038 0.000 1.101 331 D HN 0.171 nan 8.370 nan 0.000 0.504 332 T N 0.619 115.202 114.554 0.049 0.000 2.991 332 T HA 0.337 4.688 4.350 0.001 0.000 0.303 332 T C -0.526 174.215 174.700 0.068 0.000 1.015 332 T CA -0.673 61.463 62.100 0.059 0.000 1.007 332 T CB 1.285 70.206 68.868 0.089 0.000 1.034 332 T HN 0.165 nan 8.240 nan 0.000 0.446 333 S N 2.873 118.606 115.700 0.056 0.000 2.603 333 S HA 0.643 5.114 4.470 0.001 0.000 0.268 333 S C 0.344 174.959 174.600 0.024 0.000 1.317 333 S CA -0.936 57.289 58.200 0.042 0.000 1.012 333 S CB 0.544 63.767 63.200 0.038 0.000 0.926 333 S HN 0.794 nan 8.310 nan 0.000 0.539 334 R N 0.567 121.076 120.500 0.014 0.000 2.774 334 R HA 0.653 4.993 4.340 0.001 0.000 0.272 334 R C -3.361 172.935 176.300 -0.007 0.000 1.000 334 R CA -2.092 54.008 56.100 -0.001 0.000 0.906 334 R CB 0.940 31.236 30.300 -0.007 0.000 1.227 334 R HN 0.301 nan 8.270 nan 0.000 0.468 335 P HA 0.100 nan 4.420 nan 0.000 0.282 335 P C -0.864 176.424 177.300 -0.020 0.000 1.287 335 P CA -0.614 62.475 63.100 -0.018 0.000 0.792 335 P CB 0.398 32.083 31.700 -0.025 0.000 1.163 336 N N 0.576 119.264 118.700 -0.020 0.000 2.345 336 N HA -0.014 4.726 4.740 0.001 0.000 0.243 336 N C -0.094 175.399 175.510 -0.027 0.000 1.246 336 N CA 0.585 53.622 53.050 -0.022 0.000 0.863 336 N CB -0.483 37.992 38.487 -0.020 0.000 1.096 336 N HN 0.338 nan 8.380 nan 0.000 0.446 337 D N 2.211 122.594 120.400 -0.028 0.000 2.450 337 D HA 0.084 4.724 4.640 0.001 0.000 0.247 337 D C -1.514 174.768 176.300 -0.031 0.000 1.162 337 D CA -0.406 53.575 54.000 -0.032 0.000 0.879 337 D CB 0.211 40.991 40.800 -0.033 0.000 1.163 337 D HN 0.346 nan 8.370 nan 0.000 0.472 338 P HA 0.089 nan 4.420 nan 0.000 0.277 338 P C 0.660 177.941 177.300 -0.031 0.000 1.276 338 P CA -0.398 62.682 63.100 -0.034 0.000 0.788 338 P CB 0.670 32.346 31.700 -0.040 0.000 1.114 339 T N -0.962 113.575 114.554 -0.029 0.000 2.746 339 T HA -0.075 4.275 4.350 0.001 0.000 0.267 339 T C 0.659 175.343 174.700 -0.027 0.000 1.039 339 T CA 1.399 63.483 62.100 -0.026 0.000 1.142 339 T CB -0.531 68.323 68.868 -0.024 0.000 0.866 339 T HN 0.522 nan 8.240 nan 0.000 0.444 340 N N -0.101 118.581 118.700 -0.030 0.000 2.225 340 N HA 0.523 5.263 4.740 0.001 0.000 0.298 340 N C -0.011 175.478 175.510 -0.035 0.000 1.076 340 N CA -0.794 52.238 53.050 -0.030 0.000 0.792 340 N CB 2.110 40.580 38.487 -0.029 0.000 1.498 340 N HN 0.210 nan 8.380 nan 0.000 0.474 341 G N 0.223 109.004 108.800 -0.032 0.000 2.516 341 G HA2 0.185 4.145 3.960 0.001 0.000 0.276 341 G HA3 0.185 4.145 3.960 0.001 0.000 0.276 341 G C -0.642 174.234 174.900 -0.041 0.000 1.390 341 G CA -0.223 44.855 45.100 -0.037 0.000 1.050 341 G HN 0.662 nan 8.290 nan 0.000 0.519 342 N N -2.271 116.401 118.700 -0.047 0.000 2.549 342 N HA 0.188 4.928 4.740 0.001 0.000 0.290 342 N C 0.598 176.100 175.510 -0.014 0.000 1.122 342 N CA -0.829 52.190 53.050 -0.052 0.000 0.885 342 N CB 1.137 39.558 38.487 -0.110 0.000 1.455 342 N HN 0.311 nan 8.380 nan 0.000 0.521 343 c N 1.216 119.830 118.600 0.023 0.000 2.419 343 c HA 0.004 4.574 4.570 0.001 0.000 0.281 343 c C 1.072 175.242 174.090 0.133 0.000 1.336 343 c CA 0.486 56.860 56.329 0.075 0.000 1.770 343 c CB -0.531 42.009 42.510 0.051 0.000 1.929 343 c HN 0.733 nan 8.230 nan 0.000 0.509 344 D N -0.380 120.069 120.400 0.082 0.000 2.503 344 D HA 0.404 5.045 4.640 0.001 0.000 0.218 344 D C 0.204 176.557 176.300 0.089 0.000 1.183 344 D CA 0.459 54.532 54.000 0.122 0.000 0.827 344 D CB 0.766 41.605 40.800 0.065 0.000 1.034 344 D HN 0.476 nan 8.370 nan 0.000 0.510 345 A N 1.502 124.257 122.820 -0.109 0.000 2.604 345 A HA 0.555 4.875 4.320 0.001 0.000 0.295 345 A C -2.867 174.236 177.584 -0.801 0.000 1.067 345 A CA -1.159 50.685 52.037 -0.323 0.000 0.683 345 A CB 1.788 20.681 19.000 -0.178 0.000 1.281 345 A HN -0.253 nan 8.150 nan 0.000 0.407 346 P HA 0.252 nan 4.420 nan 0.000 0.271 346 P C -0.550 176.496 177.300 -0.423 0.000 1.216 346 P CA 0.198 62.802 63.100 -0.827 0.000 0.776 346 P CB 0.434 31.850 31.700 -0.472 0.000 0.881 347 I N 3.405 123.785 120.570 -0.315 0.000 2.301 347 I HA 0.114 4.284 4.170 0.001 0.000 0.292 347 I C 1.473 177.506 176.117 -0.141 0.000 1.046 347 I CA 0.047 61.238 61.300 -0.182 0.000 1.282 347 I CB 0.427 38.351 38.000 -0.127 0.000 1.409 347 I HN 0.376 nan 8.210 nan 0.000 0.484 348 T N 2.466 116.940 114.554 -0.133 0.000 2.862 348 T HA 0.851 5.202 4.350 0.001 0.000 0.276 348 T C 0.360 175.016 174.700 -0.074 0.000 0.974 348 T CA -0.060 61.974 62.100 -0.109 0.000 0.966 348 T CB 2.205 70.994 68.868 -0.132 0.000 1.072 348 T HN 1.028 nan 8.240 nan 0.000 0.538 349 G N -1.454 107.312 108.800 -0.057 0.000 2.384 349 G HA2 0.502 4.462 3.960 0.001 0.000 0.668 349 G HA3 0.502 4.462 3.960 0.001 0.000 0.668 349 G C 0.056 174.943 174.900 -0.022 0.000 1.280 349 G CA -0.053 45.025 45.100 -0.037 0.000 0.992 349 G HN 2.664 nan 8.290 nan 0.000 0.512 350 G N -1.887 106.905 108.800 -0.014 0.000 2.690 350 G HA2 0.510 4.471 3.960 0.001 0.000 0.686 350 G HA3 0.510 4.471 3.960 0.001 0.000 0.686 350 G C -0.109 174.794 174.900 0.005 0.000 1.277 350 G CA 1.037 46.136 45.100 -0.002 0.000 0.799 350 G HN 2.564 nan 8.290 nan 0.000 0.613 351 S N 0.522 116.230 115.700 0.013 0.000 2.537 351 S HA 0.833 5.303 4.470 0.001 0.000 0.271 351 S C -2.147 172.469 174.600 0.026 0.000 1.148 351 S CA -0.105 58.105 58.200 0.017 0.000 0.868 351 S CB 2.412 65.619 63.200 0.013 0.000 1.115 351 S HN 0.732 nan 8.310 nan 0.000 0.461 352 P HA 0.348 nan 4.420 nan 0.000 0.264 352 P C -0.742 176.576 177.300 0.029 0.000 1.259 352 P CA 0.139 63.254 63.100 0.026 0.000 0.841 352 P CB 0.096 31.810 31.700 0.024 0.000 1.232 353 D N 1.240 121.663 120.400 0.038 0.000 2.185 353 D HA 0.203 4.843 4.640 0.001 0.000 0.247 353 D C -1.638 174.691 176.300 0.048 0.000 1.027 353 D CA -1.707 52.320 54.000 0.046 0.000 0.861 353 D CB 2.047 42.882 40.800 0.059 0.000 1.202 353 D HN 0.034 nan 8.370 nan 0.000 0.453 354 P HA 0.111 nan 4.420 nan 0.000 0.236 354 P C 0.284 177.621 177.300 0.061 0.000 1.177 354 P CA 0.297 63.426 63.100 0.050 0.000 0.773 354 P CB 0.910 32.638 31.700 0.048 0.000 0.878 355 G N -1.688 107.156 108.800 0.074 0.000 2.338 355 G HA2 0.412 4.373 3.960 0.001 0.000 0.295 355 G HA3 0.412 4.373 3.960 0.001 0.000 0.295 355 G C -2.423 172.536 174.900 0.099 0.000 1.461 355 G CA -0.293 44.855 45.100 0.079 0.000 0.817 355 G HN 0.019 nan 8.290 nan 0.000 0.556 356 V N -0.117 119.839 119.914 0.071 0.000 3.048 356 V HA 0.718 4.838 4.120 0.001 0.000 0.303 356 V C -0.266 175.760 176.094 -0.114 0.000 1.214 356 V CA -1.035 61.304 62.300 0.065 0.000 0.984 356 V CB 1.976 33.907 31.823 0.180 0.000 1.054 356 V HN 1.038 nan 8.190 nan 0.000 0.430 357 K N 3.135 123.228 120.400 -0.512 0.000 2.451 357 K HA 0.566 4.887 4.320 0.001 0.000 0.280 357 K C 0.063 176.592 176.600 -0.118 0.000 1.020 357 K CA 0.914 56.916 56.287 -0.474 0.000 1.008 357 K CB 0.689 32.625 32.500 -0.940 0.000 0.917 357 K HN 1.017 nan 8.250 nan 0.000 0.478 358 G N 2.437 111.228 108.800 -0.015 0.000 2.827 358 G HA2 0.678 4.639 3.960 0.001 0.000 0.296 358 G HA3 0.678 4.639 3.960 0.001 0.000 0.296 358 G C -1.614 173.382 174.900 0.160 0.000 1.362 358 G CA -0.818 44.349 45.100 0.112 0.000 0.809 358 G HN 0.650 nan 8.290 nan 0.000 0.522 359 F N -2.236 117.670 119.950 -0.073 0.000 2.773 359 F HA 0.911 5.438 4.527 0.001 0.000 0.314 359 F C -0.691 175.022 175.800 -0.145 0.000 1.160 359 F CA -1.063 56.855 58.000 -0.138 0.000 0.920 359 F CB 1.332 40.206 39.000 -0.209 0.000 1.323 359 F HN 1.331 nan 8.300 nan 0.000 0.457 360 A N 0.980 123.624 122.820 -0.292 0.000 2.612 360 A HA 0.782 5.103 4.320 0.001 0.000 0.293 360 A C -2.424 175.022 177.584 -0.231 0.000 1.075 360 A CA -0.678 51.163 52.037 -0.325 0.000 0.680 360 A CB 1.078 19.987 19.000 -0.153 0.000 1.279 360 A HN 0.718 nan 8.150 nan 0.000 0.411 361 F N 0.559 120.601 119.950 0.153 0.000 2.444 361 F HA 0.639 5.166 4.527 0.001 0.000 0.342 361 F C -0.122 175.795 175.800 0.195 0.000 1.121 361 F CA -0.394 57.652 58.000 0.077 0.000 0.997 361 F CB 1.884 40.891 39.000 0.011 0.000 1.130 361 F HN 0.334 nan 8.300 nan 0.000 0.454 362 L N 3.572 125.061 121.223 0.443 0.000 2.345 362 L HA 0.433 4.773 4.340 0.001 0.000 0.274 362 L C -1.011 176.042 176.870 0.305 0.000 0.999 362 L CA -0.317 54.712 54.840 0.314 0.000 0.849 362 L CB 1.536 43.744 42.059 0.247 0.000 1.220 362 L HN 0.520 nan 8.230 nan 0.000 0.422 363 D N 2.717 123.251 120.400 0.224 0.000 3.118 363 D HA 0.396 5.036 4.640 0.001 0.000 0.286 363 D C 0.684 177.054 176.300 0.116 0.000 1.255 363 D CA 0.688 54.798 54.000 0.183 0.000 0.748 363 D CB 0.668 41.590 40.800 0.204 0.000 1.332 363 D HN 0.665 nan 8.370 nan 0.000 0.575 364 G N 1.619 110.474 108.800 0.091 0.000 2.622 364 G HA2 -0.399 3.561 3.960 0.001 0.000 0.307 364 G HA3 -0.399 3.561 3.960 0.001 0.000 0.307 364 G C 1.087 176.007 174.900 0.033 0.000 1.226 364 G CA 0.485 45.617 45.100 0.054 0.000 0.997 364 G HN 0.374 nan 8.290 nan 0.000 0.551 365 E N 0.904 121.115 120.200 0.018 0.000 2.160 365 E HA -0.120 4.231 4.350 0.001 0.000 0.195 365 E C 1.760 178.353 176.600 -0.012 0.000 0.991 365 E CA 1.209 57.604 56.400 -0.008 0.000 0.810 365 E CB -0.307 29.389 29.700 -0.006 0.000 0.742 365 E HN 0.420 nan 8.360 nan 0.000 0.466 366 N N 1.206 119.929 118.700 0.038 0.000 3.259 366 N HA -0.006 4.735 4.740 0.001 0.000 0.308 366 N C -1.428 174.175 175.510 0.155 0.000 1.334 366 N CA 0.030 53.133 53.050 0.089 0.000 1.202 366 N CB 0.022 38.572 38.487 0.105 0.000 1.485 366 N HN -0.204 nan 8.380 nan 0.000 0.549 367 S N 0.569 116.301 115.700 0.054 0.000 2.502 367 S HA 0.485 4.955 4.470 0.001 0.000 0.304 367 S C -1.190 173.415 174.600 0.007 0.000 1.097 367 S CA -0.586 57.684 58.200 0.118 0.000 1.045 367 S CB 0.856 64.095 63.200 0.064 0.000 1.019 367 S HN 0.333 nan 8.310 nan 0.000 0.481 368 W N 2.900 124.312 121.300 0.187 0.000 2.739 368 W HA 0.606 5.267 4.660 0.001 0.000 0.331 368 W C -1.102 175.421 176.519 0.007 0.000 1.049 368 W CA -0.618 56.838 57.345 0.185 0.000 1.234 368 W CB 1.042 30.777 29.460 0.459 0.000 1.404 368 W HN 0.332 nan 8.180 nan 0.000 0.477 369 L N 3.650 124.933 121.223 0.100 0.000 2.313 369 L HA 0.771 5.111 4.340 0.001 0.000 0.283 369 L C 0.695 177.390 176.870 -0.292 0.000 1.013 369 L CA -0.939 53.804 54.840 -0.162 0.000 0.816 369 L CB 1.120 43.100 42.059 -0.133 0.000 1.236 369 L HN 0.559 nan 8.230 nan 0.000 0.419 370 G N 2.718 111.119 108.800 -0.665 0.000 2.425 370 G HA2 0.758 4.719 3.960 0.001 0.000 0.302 370 G HA3 0.758 4.719 3.960 0.001 0.000 0.302 370 G C -0.650 173.933 174.900 -0.528 0.000 1.159 370 G CA -0.447 44.294 45.100 -0.598 0.000 0.865 370 G HN 0.815 nan 8.290 nan 0.000 0.515 371 R N -0.866 119.135 120.500 -0.831 0.000 2.712 371 R HA 0.541 4.881 4.340 0.001 0.000 0.272 371 R C -0.362 175.438 176.300 -0.834 0.000 1.032 371 R CA -0.774 54.953 56.100 -0.623 0.000 0.874 371 R CB 0.302 30.421 30.300 -0.301 0.000 1.256 371 R HN 0.662 nan 8.270 nan 0.000 0.468 372 T N -0.560 113.795 114.554 -0.331 0.000 2.932 372 T HA 0.183 4.533 4.350 0.001 0.000 0.312 372 T C 1.477 176.103 174.700 -0.124 0.000 1.071 372 T CA -0.460 61.572 62.100 -0.113 0.000 1.128 372 T CB 0.392 69.310 68.868 0.084 0.000 0.984 372 T HN 0.549 nan 8.240 nan 0.000 0.549 373 I N 1.369 121.903 120.570 -0.060 0.000 2.202 373 I HA -0.066 4.104 4.170 0.001 0.000 0.242 373 I C 2.051 178.155 176.117 -0.022 0.000 1.091 373 I CA 0.752 62.025 61.300 -0.045 0.000 1.368 373 I CB -0.434 37.556 38.000 -0.016 0.000 1.058 373 I HN 0.720 nan 8.210 nan 0.000 0.410 374 S N 1.550 117.254 115.700 0.006 0.000 2.549 374 S HA -0.040 4.430 4.470 0.001 0.000 0.286 374 S C 1.253 175.865 174.600 0.021 0.000 1.314 374 S CA -0.371 57.841 58.200 0.020 0.000 1.062 374 S CB 0.534 63.764 63.200 0.051 0.000 0.865 374 S HN 0.380 nan 8.310 nan 0.000 0.498 375 K N 2.958 123.366 120.400 0.014 0.000 2.418 375 K HA 0.040 4.361 4.320 0.001 0.000 0.195 375 K C 0.105 176.722 176.600 0.030 0.000 1.035 375 K CA 0.783 57.077 56.287 0.012 0.000 1.003 375 K CB 0.072 32.571 32.500 -0.001 0.000 0.793 375 K HN 0.478 nan 8.250 nan 0.000 0.494 376 D N 1.088 121.515 120.400 0.044 0.000 2.338 376 D HA -0.024 4.616 4.640 0.001 0.000 0.224 376 D C 0.778 177.129 176.300 0.085 0.000 0.967 376 D CA 0.798 54.832 54.000 0.056 0.000 0.896 376 D CB 0.438 41.271 40.800 0.054 0.000 1.028 376 D HN 0.332 nan 8.370 nan 0.000 0.493 377 S N -0.669 115.101 115.700 0.117 0.000 2.671 377 S HA 0.519 4.989 4.470 0.001 0.000 0.299 377 S C -0.083 174.646 174.600 0.215 0.000 1.116 377 S CA -0.934 57.371 58.200 0.176 0.000 0.912 377 S CB 2.134 65.484 63.200 0.249 0.000 1.130 377 S HN -0.132 nan 8.310 nan 0.000 0.501 378 R N 1.787 122.446 120.500 0.266 0.000 4.576 378 R HA 0.266 4.607 4.340 0.001 0.000 0.185 378 R C -0.117 176.444 176.300 0.436 0.000 1.837 378 R CA -0.054 56.230 56.100 0.306 0.000 1.520 378 R CB -0.509 29.949 30.300 0.264 0.000 1.403 378 R HN 0.717 nan 8.270 nan 0.000 0.831 379 S N -0.790 115.102 115.700 0.320 0.000 2.526 379 S HA 0.788 5.259 4.470 0.001 0.000 0.293 379 S C 0.228 174.896 174.600 0.114 0.000 1.092 379 S CA -0.324 57.991 58.200 0.190 0.000 0.980 379 S CB 2.311 65.473 63.200 -0.063 0.000 1.048 379 S HN 0.562 nan 8.310 nan 0.000 0.483 380 G N 0.693 109.552 108.800 0.099 0.000 2.819 380 G HA2 0.016 3.976 3.960 0.001 0.000 0.682 380 G HA3 0.016 3.976 3.960 0.001 0.000 0.682 380 G C -1.229 173.813 174.900 0.238 0.000 1.481 380 G CA -0.277 44.895 45.100 0.120 0.000 0.904 380 G HN 1.599 nan 8.290 nan 0.000 0.563 381 Y N 0.608 120.977 120.300 0.115 0.000 2.442 381 Y HA 0.540 5.091 4.550 0.001 0.000 0.330 381 Y C -0.275 175.693 175.900 0.113 0.000 1.100 381 Y CA -0.249 57.925 58.100 0.124 0.000 1.034 381 Y CB 1.622 40.192 38.460 0.183 0.000 1.285 381 Y HN 0.981 nan 8.280 nan 0.000 0.440 382 E N 5.365 125.413 120.200 -0.253 0.000 2.293 382 E HA 0.581 4.932 4.350 0.001 0.000 0.270 382 E C -1.523 175.004 176.600 -0.120 0.000 0.879 382 E CA -1.235 55.128 56.400 -0.061 0.000 0.756 382 E CB 2.362 32.030 29.700 -0.053 0.000 1.208 382 E HN 0.346 nan 8.360 nan 0.000 0.428 383 M N 3.040 122.686 119.600 0.077 0.000 2.268 383 M HA 0.424 4.904 4.480 0.001 0.000 0.344 383 M C -0.910 175.638 176.300 0.414 0.000 1.106 383 M CA -0.674 54.718 55.300 0.153 0.000 1.010 383 M CB 0.915 33.520 32.600 0.010 0.000 1.649 383 M HN 0.620 nan 8.290 nan 0.000 0.443 384 L N 2.687 124.102 121.223 0.320 0.000 2.349 384 L HA 0.484 4.825 4.340 0.001 0.000 0.278 384 L C 0.053 176.802 176.870 -0.200 0.000 0.996 384 L CA -0.681 54.205 54.840 0.076 0.000 0.825 384 L CB 2.005 44.045 42.059 -0.032 0.000 1.243 384 L HN 0.640 nan 8.230 nan 0.000 0.412 385 K N 3.010 122.949 120.400 -0.768 0.000 2.310 385 K HA 0.398 4.719 4.320 0.001 0.000 0.290 385 K C -0.976 175.308 176.600 -0.526 0.000 1.077 385 K CA -0.276 55.281 56.287 -1.216 0.000 0.922 385 K CB 0.735 32.319 32.500 -1.527 0.000 1.057 385 K HN 0.389 nan 8.250 nan 0.000 0.479 386 V N 7.806 127.500 119.914 -0.367 0.000 2.320 386 V HA 0.227 4.348 4.120 0.001 0.000 0.268 386 V C -2.324 173.684 176.094 -0.143 0.000 1.021 386 V CA -2.073 60.111 62.300 -0.194 0.000 0.813 386 V CB 0.883 32.631 31.823 -0.124 0.000 1.054 386 V HN 0.798 nan 8.190 nan 0.000 0.444 387 P HA 0.116 nan 4.420 nan 0.000 0.262 387 P C 0.547 177.820 177.300 -0.045 0.000 1.182 387 P CA 0.567 63.616 63.100 -0.085 0.000 0.761 387 P CB 0.180 31.834 31.700 -0.078 0.000 0.795 388 N N 1.198 119.888 118.700 -0.017 0.000 2.741 388 N HA -0.246 4.495 4.740 0.001 0.000 0.250 388 N C 1.007 176.519 175.510 0.002 0.000 1.115 388 N CA 1.049 54.100 53.050 0.001 0.000 0.724 388 N CB -1.554 36.931 38.487 -0.002 0.000 1.090 388 N HN 0.525 nan 8.380 nan 0.000 0.558 389 A N 0.531 123.349 122.820 -0.002 0.000 1.986 389 A HA -0.214 4.106 4.320 0.001 0.000 0.220 389 A C 2.032 179.628 177.584 0.021 0.000 1.171 389 A CA 1.999 54.036 52.037 0.000 0.000 0.640 389 A CB -0.303 18.694 19.000 -0.006 0.000 0.811 389 A HN 0.552 nan 8.150 nan 0.000 0.451 390 E N -0.966 119.256 120.200 0.037 0.000 2.358 390 E HA -0.091 4.259 4.350 0.001 0.000 0.195 390 E C 1.494 178.117 176.600 0.038 0.000 1.010 390 E CA 1.368 57.795 56.400 0.046 0.000 0.856 390 E CB 0.103 29.842 29.700 0.064 0.000 0.795 390 E HN 0.781 nan 8.360 nan 0.000 0.504 391 T N -3.176 111.394 114.554 0.028 0.000 2.993 391 T HA 0.067 4.418 4.350 0.001 0.000 0.260 391 T C 0.023 174.731 174.700 0.013 0.000 0.939 391 T CA -0.415 61.699 62.100 0.022 0.000 0.886 391 T CB 0.446 69.327 68.868 0.021 0.000 1.209 391 T HN -0.093 nan 8.240 nan 0.000 0.518 392 D N 1.689 122.094 120.400 0.008 0.000 2.471 392 D HA 0.337 4.978 4.640 0.001 0.000 0.245 392 D C 1.263 177.560 176.300 -0.005 0.000 1.116 392 D CA -1.083 52.917 54.000 -0.001 0.000 0.853 392 D CB 1.124 41.920 40.800 -0.006 0.000 1.123 392 D HN 0.404 nan 8.370 nan 0.000 0.540 393 I N 0.555 121.121 120.570 -0.006 0.000 2.756 393 I HA -0.106 4.065 4.170 0.001 0.000 0.262 393 I C 1.040 177.146 176.117 -0.017 0.000 1.225 393 I CA 0.826 62.119 61.300 -0.011 0.000 1.472 393 I CB -0.069 37.923 38.000 -0.013 0.000 1.094 393 I HN 0.278 nan 8.210 nan 0.000 0.454 394 Q N 1.771 121.561 119.800 -0.017 0.000 2.319 394 Q HA 0.160 4.501 4.340 0.001 0.000 0.202 394 Q C 0.642 176.627 176.000 -0.025 0.000 0.896 394 Q CA 0.106 55.896 55.803 -0.021 0.000 0.942 394 Q CB 0.364 29.091 28.738 -0.019 0.000 1.083 394 Q HN 0.686 nan 8.270 nan 0.000 0.510 395 S N 0.144 115.828 115.700 -0.026 0.000 2.525 395 S HA 0.413 4.884 4.470 0.001 0.000 0.285 395 S C 0.349 174.923 174.600 -0.042 0.000 1.283 395 S CA -0.200 57.980 58.200 -0.034 0.000 1.072 395 S CB 1.274 64.454 63.200 -0.033 0.000 0.867 395 S HN 0.250 nan 8.310 nan 0.000 0.492 396 G N 1.932 110.702 108.800 -0.050 0.000 2.685 396 G HA2 0.712 4.672 3.960 0.001 0.000 0.298 396 G HA3 0.712 4.672 3.960 0.001 0.000 0.298 396 G C -3.338 171.517 174.900 -0.076 0.000 1.277 396 G CA -2.125 42.941 45.100 -0.056 0.000 0.986 396 G HN 0.567 nan 8.290 nan 0.000 0.487 397 P HA 0.288 nan 4.420 nan 0.000 0.275 397 P C 0.659 177.903 177.300 -0.095 0.000 1.227 397 P CA -0.355 62.681 63.100 -0.106 0.000 0.781 397 P CB 1.136 32.788 31.700 -0.080 0.000 0.906 398 I N -0.615 119.877 120.570 -0.130 0.000 4.288 398 I HA 0.291 4.461 4.170 0.001 0.000 0.331 398 I C 0.049 176.119 176.117 -0.078 0.000 1.322 398 I CA -0.029 61.213 61.300 -0.096 0.000 1.149 398 I CB 0.394 38.333 38.000 -0.102 0.000 1.112 398 I HN 0.244 nan 8.210 nan 0.000 0.403 399 S N 1.458 117.092 115.700 -0.111 0.000 2.596 399 S HA 0.580 5.050 4.470 0.001 0.000 0.270 399 S C -1.262 173.360 174.600 0.037 0.000 1.155 399 S CA -0.797 57.395 58.200 -0.014 0.000 0.827 399 S CB 1.887 65.111 63.200 0.040 0.000 1.130 399 S HN 0.500 nan 8.310 nan 0.000 0.467 400 N N 0.363 119.164 118.700 0.168 0.000 2.329 400 N HA 0.404 5.145 4.740 0.001 0.000 0.282 400 N C -1.790 173.919 175.510 0.332 0.000 1.198 400 N CA -0.550 52.646 53.050 0.242 0.000 0.790 400 N CB 2.200 40.767 38.487 0.133 0.000 1.579 400 N HN 0.853 nan 8.380 nan 0.000 0.475 401 Q N 1.491 121.523 119.800 0.386 0.000 2.274 401 Q HA 0.345 4.685 4.340 0.001 0.000 0.268 401 Q C -1.547 174.625 176.000 0.287 0.000 1.015 401 Q CA -0.733 55.282 55.803 0.353 0.000 0.775 401 Q CB 2.057 31.070 28.738 0.459 0.000 1.256 401 Q HN 0.502 nan 8.270 nan 0.000 0.442 402 V N 6.268 126.328 119.914 0.244 0.000 2.470 402 V HA 0.024 4.145 4.120 0.001 0.000 0.276 402 V C 0.925 177.201 176.094 0.303 0.000 1.040 402 V CA 0.211 62.646 62.300 0.225 0.000 1.008 402 V CB 0.707 32.632 31.823 0.169 0.000 0.990 402 V HN 0.834 nan 8.190 nan 0.000 0.477 403 I N 5.079 125.863 120.570 0.358 0.000 2.927 403 I HA 0.165 4.336 4.170 0.001 0.000 0.268 403 I C 0.527 176.896 176.117 0.421 0.000 1.153 403 I CA 1.176 62.755 61.300 0.465 0.000 1.459 403 I CB 0.324 38.657 38.000 0.555 0.000 1.149 403 I HN 0.329 nan 8.210 nan 0.000 0.443 404 V N 3.557 123.682 119.914 0.351 0.000 2.623 404 V HA 0.237 4.358 4.120 0.001 0.000 0.304 404 V C -0.077 176.124 176.094 0.178 0.000 1.054 404 V CA -1.143 61.326 62.300 0.282 0.000 0.882 404 V CB 1.905 33.913 31.823 0.308 0.000 1.002 404 V HN 0.413 nan 8.190 nan 0.000 0.424 405 N N 3.144 121.904 118.700 0.100 0.000 2.415 405 N HA 0.013 4.753 4.740 0.001 0.000 0.248 405 N C 0.494 175.980 175.510 -0.040 0.000 1.271 405 N CA -0.313 52.745 53.050 0.013 0.000 0.913 405 N CB 0.969 39.429 38.487 -0.046 0.000 1.129 405 N HN 0.778 nan 8.380 nan 0.000 0.444 406 N N -0.024 118.643 118.700 -0.055 0.000 2.571 406 N HA -0.099 4.642 4.740 0.001 0.000 0.189 406 N C 0.146 175.542 175.510 -0.189 0.000 1.154 406 N CA 0.192 53.188 53.050 -0.090 0.000 0.907 406 N CB 0.199 38.651 38.487 -0.058 0.000 0.977 406 N HN 0.552 nan 8.380 nan 0.000 0.449 407 Q N -0.196 119.473 119.800 -0.219 0.000 2.360 407 Q HA 0.194 4.534 4.340 0.001 0.000 0.202 407 Q C -0.769 174.970 176.000 -0.435 0.000 0.915 407 Q CA 0.265 55.883 55.803 -0.307 0.000 0.943 407 Q CB 0.567 29.159 28.738 -0.243 0.000 1.064 407 Q HN 0.262 nan 8.270 nan 0.000 0.511 408 N N -1.022 117.448 118.700 -0.384 0.000 2.292 408 N HA 0.419 5.160 4.740 0.001 0.000 0.303 408 N C -1.456 173.871 175.510 -0.305 0.000 1.140 408 N CA -0.731 52.102 53.050 -0.363 0.000 0.788 408 N CB 1.021 39.423 38.487 -0.141 0.000 1.361 408 N HN 0.073 nan 8.380 nan 0.000 0.489 409 W N 0.983 122.330 121.300 0.078 0.000 2.238 409 W HA 0.299 4.959 4.660 0.001 0.000 0.321 409 W C 1.010 177.612 176.519 0.139 0.000 1.293 409 W CA -0.370 57.032 57.345 0.095 0.000 1.204 409 W CB 0.681 30.184 29.460 0.072 0.000 1.167 409 W HN 0.556 nan 8.180 nan 0.000 0.553 410 S N 1.920 117.880 115.700 0.433 0.000 4.225 410 S HA 0.970 5.441 4.470 0.001 0.000 0.215 410 S C 0.337 175.131 174.600 0.323 0.000 1.051 410 S CA -0.049 58.364 58.200 0.353 0.000 1.729 410 S CB 1.060 64.494 63.200 0.390 0.000 0.892 410 S HN 0.928 nan 8.310 nan 0.000 0.720 411 G N -0.742 108.255 108.800 0.328 0.000 2.441 411 G HA2 0.307 4.268 3.960 0.001 0.000 0.222 411 G HA3 0.307 4.268 3.960 0.001 0.000 0.222 411 G C -1.699 173.461 174.900 0.434 0.000 1.254 411 G CA -0.795 44.491 45.100 0.311 0.000 0.959 411 G HN 0.522 nan 8.290 nan 0.000 0.474 412 Y N 1.488 121.912 120.300 0.206 0.000 2.550 412 Y HA 0.484 5.035 4.550 0.001 0.000 0.343 412 Y C 1.333 177.324 175.900 0.152 0.000 1.245 412 Y CA -0.234 57.993 58.100 0.212 0.000 1.462 412 Y CB 0.892 39.506 38.460 0.256 0.000 1.340 412 Y HN 0.835 nan 8.280 nan 0.000 0.604 413 S N 0.095 115.890 115.700 0.159 0.000 2.564 413 S HA 0.955 5.426 4.470 0.001 0.000 0.274 413 S C -0.463 173.923 174.600 -0.356 0.000 1.124 413 S CA -0.387 57.663 58.200 -0.250 0.000 0.869 413 S CB 2.298 65.446 63.200 -0.086 0.000 1.105 413 S HN 1.008 nan 8.310 nan 0.000 0.472 414 G N -0.286 107.866 108.800 -1.081 0.000 2.677 414 G HA2 0.758 4.718 3.960 0.001 0.000 0.291 414 G HA3 0.758 4.718 3.960 0.001 0.000 0.291 414 G C -1.105 173.447 174.900 -0.580 0.000 1.435 414 G CA -0.412 44.372 45.100 -0.526 0.000 0.826 414 G HN 1.203 nan 8.290 nan 0.000 0.491 415 A N -0.308 122.392 122.820 -0.199 0.000 2.304 415 A HA 0.942 5.262 4.320 0.001 0.000 0.301 415 A C -0.643 177.151 177.584 0.350 0.000 1.132 415 A CA -0.444 51.558 52.037 -0.057 0.000 0.819 415 A CB 0.364 19.295 19.000 -0.115 0.000 1.094 415 A HN 1.845 nan 8.150 nan 0.000 0.492 416 F N -0.600 119.469 119.950 0.198 0.000 2.686 416 F HA 0.838 5.366 4.527 0.001 0.000 0.311 416 F C -1.355 174.502 175.800 0.096 0.000 1.128 416 F CA -1.491 56.620 58.000 0.185 0.000 0.946 416 F CB 1.055 40.152 39.000 0.162 0.000 1.336 416 F HN 0.403 nan 8.300 nan 0.000 0.457 417 I N 1.307 121.838 120.570 -0.064 0.000 2.686 417 I HA 0.235 4.406 4.170 0.001 0.000 0.295 417 I C -1.327 174.576 176.117 -0.357 0.000 1.114 417 I CA -0.769 60.225 61.300 -0.510 0.000 1.038 417 I CB 2.074 39.451 38.000 -1.038 0.000 1.238 417 I HN 0.631 nan 8.210 nan 0.000 0.420 418 D N 4.695 124.990 120.400 -0.174 0.000 2.455 418 D HA 0.069 4.710 4.640 0.001 0.000 0.234 418 D C 0.557 176.791 176.300 -0.111 0.000 1.224 418 D CA 0.254 54.290 54.000 0.061 0.000 0.999 418 D CB 0.178 41.062 40.800 0.141 0.000 1.072 418 D HN 0.285 nan 8.370 nan 0.000 0.514 419 Y N 1.060 121.237 120.300 -0.205 0.000 2.639 419 Y HA -0.049 4.502 4.550 0.001 0.000 0.297 419 Y C 1.369 176.924 175.900 -0.576 0.000 1.151 419 Y CA 0.431 58.097 58.100 -0.723 0.000 1.335 419 Y CB 0.077 37.721 38.460 -1.361 0.000 0.994 419 Y HN 0.557 nan 8.280 nan 0.000 0.548 420 W N -0.411 121.010 121.300 0.201 0.000 3.123 420 W HA 0.543 5.203 4.660 0.001 0.000 0.383 420 W C 0.622 177.217 176.519 0.127 0.000 1.102 420 W CA -0.474 56.971 57.345 0.166 0.000 1.865 420 W CB -0.333 29.193 29.460 0.110 0.000 1.111 420 W HN -0.158 nan 8.180 nan 0.000 0.621 421 A N 1.338 124.308 122.820 0.250 0.000 2.466 421 A HA -0.033 4.287 4.320 0.001 0.000 0.238 421 A C 0.579 178.250 177.584 0.144 0.000 1.074 421 A CA 0.078 52.218 52.037 0.170 0.000 0.774 421 A CB -0.003 19.068 19.000 0.118 0.000 1.015 421 A HN 0.350 nan 8.150 nan 0.000 0.498 422 N N 1.172 119.935 118.700 0.105 0.000 3.124 422 N HA 0.172 4.913 4.740 0.001 0.000 0.284 422 N C -0.714 174.826 175.510 0.051 0.000 1.209 422 N CA 0.037 53.134 53.050 0.079 0.000 1.149 422 N CB -0.267 38.259 38.487 0.065 0.000 1.434 422 N HN 0.523 nan 8.380 nan 0.000 0.529 423 K N 0.464 120.894 120.400 0.049 0.000 2.512 423 K HA 0.187 4.508 4.320 0.001 0.000 0.263 423 K C 0.030 176.625 176.600 -0.008 0.000 0.966 423 K CA -0.723 55.575 56.287 0.018 0.000 0.851 423 K CB 1.749 34.260 32.500 0.018 0.000 1.395 423 K HN 0.200 nan 8.250 nan 0.000 0.440 424 E N 0.121 120.300 120.200 -0.035 0.000 2.435 424 E HA -0.017 4.334 4.350 0.001 0.000 0.195 424 E C 0.396 176.913 176.600 -0.139 0.000 1.029 424 E CA 0.465 56.822 56.400 -0.071 0.000 0.865 424 E CB 0.083 29.751 29.700 -0.053 0.000 0.833 424 E HN 0.522 nan 8.360 nan 0.000 0.510 425 c N -1.133 117.392 118.600 -0.127 0.000 2.889 425 c HA 0.651 5.222 4.570 0.001 0.000 0.307 425 c C -0.420 173.612 174.090 -0.096 0.000 1.251 425 c CA -1.427 54.794 56.329 -0.179 0.000 1.593 425 c CB 0.287 42.739 42.510 -0.096 0.000 2.104 425 c HN -0.097 nan 8.230 nan 0.000 0.476 426 F N 2.307 122.244 119.950 -0.020 0.000 2.424 426 F HA 0.368 4.896 4.527 0.001 0.000 0.356 426 F C 0.918 176.630 175.800 -0.147 0.000 1.110 426 F CA -0.461 57.494 58.000 -0.075 0.000 1.161 426 F CB 0.169 39.168 39.000 -0.001 0.000 1.115 426 F HN 0.716 nan 8.300 nan 0.000 0.507 427 N N 5.156 123.848 118.700 -0.014 0.000 2.414 427 N HA 0.259 5.000 4.740 0.001 0.000 0.256 427 N C -2.675 172.641 175.510 -0.324 0.000 1.029 427 N CA -1.646 51.306 53.050 -0.163 0.000 0.948 427 N CB 1.064 39.475 38.487 -0.126 0.000 1.102 427 N HN 0.145 nan 8.380 nan 0.000 0.496 428 P HA -0.015 nan 4.420 nan 0.000 0.264 428 P C -0.637 176.373 177.300 -0.483 0.000 1.183 428 P CA -0.038 62.505 63.100 -0.928 0.000 0.763 428 P CB 0.502 31.291 31.700 -1.518 0.000 0.807 429 c N 3.364 121.673 118.600 -0.487 0.000 2.971 429 c HA 0.862 5.433 4.570 0.001 0.000 0.310 429 c C -0.401 173.450 174.090 -0.397 0.000 1.285 429 c CA -0.291 55.685 56.329 -0.588 0.000 1.593 429 c CB 1.002 42.649 42.510 -1.437 0.000 2.076 429 c HN 0.677 nan 8.230 nan 0.000 0.472 430 F N -0.070 119.576 119.950 -0.506 0.000 2.686 430 F HA 0.789 5.316 4.527 0.001 0.000 0.311 430 F C -1.293 174.464 175.800 -0.072 0.000 1.128 430 F CA -1.182 56.530 58.000 -0.479 0.000 0.946 430 F CB 0.878 39.200 39.000 -1.130 0.000 1.336 430 F HN 0.725 nan 8.300 nan 0.000 0.457 431 Y N 0.043 120.324 120.300 -0.032 0.000 2.570 431 Y HA 0.890 5.440 4.550 0.001 0.000 0.345 431 Y C -1.933 173.956 175.900 -0.019 0.000 1.014 431 Y CA -1.895 56.145 58.100 -0.100 0.000 1.063 431 Y CB 1.647 40.095 38.460 -0.019 0.000 1.272 431 Y HN 0.587 nan 8.280 nan 0.000 0.477 432 V N 2.032 121.976 119.914 0.050 0.000 2.540 432 V HA 0.290 4.410 4.120 0.001 0.000 0.302 432 V C -0.522 175.717 176.094 0.241 0.000 1.035 432 V CA -1.010 61.296 62.300 0.011 0.000 0.873 432 V CB 1.522 33.277 31.823 -0.113 0.000 0.992 432 V HN 0.894 nan 8.190 nan 0.000 0.428 433 E N 4.578 124.964 120.200 0.311 0.000 2.259 433 E HA 0.397 4.748 4.350 0.001 0.000 0.281 433 E C -1.240 175.493 176.600 0.222 0.000 1.037 433 E CA -0.503 56.064 56.400 0.279 0.000 0.854 433 E CB 0.908 30.789 29.700 0.301 0.000 1.051 433 E HN 0.635 nan 8.360 nan 0.000 0.409 434 L N 6.995 128.337 121.223 0.198 0.000 2.321 434 L HA 0.383 4.723 4.340 0.001 0.000 0.272 434 L C -0.150 176.841 176.870 0.200 0.000 1.050 434 L CA -0.538 54.432 54.840 0.218 0.000 0.893 434 L CB 0.461 42.647 42.059 0.212 0.000 1.272 434 L HN 0.526 nan 8.230 nan 0.000 0.435 435 I N 3.697 124.382 120.570 0.193 0.000 2.496 435 I HA 0.227 4.398 4.170 0.001 0.000 0.285 435 I C 0.269 176.457 176.117 0.117 0.000 1.080 435 I CA -0.127 61.245 61.300 0.120 0.000 1.404 435 I CB 0.353 38.378 38.000 0.041 0.000 1.403 435 I HN 0.489 nan 8.210 nan 0.000 0.539 436 R N 4.198 124.769 120.500 0.119 0.000 2.803 436 R HA 0.774 5.115 4.340 0.001 0.000 0.276 436 R C 0.201 176.465 176.300 -0.059 0.000 0.978 436 R CA -0.434 55.723 56.100 0.095 0.000 0.939 436 R CB 1.512 31.966 30.300 0.258 0.000 1.179 436 R HN 0.897 nan 8.270 nan 0.000 0.472 437 G N 1.690 110.244 108.800 -0.409 0.000 2.508 437 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 437 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 437 G C -0.817 173.811 174.900 -0.453 0.000 1.287 437 G CA -0.670 43.997 45.100 -0.721 0.000 0.916 437 G HN 0.516 nan 8.290 nan 0.000 0.574 438 R N 1.341 121.619 120.500 -0.370 0.000 2.641 438 R HA 0.348 4.688 4.340 0.001 0.000 0.269 438 R C -1.304 174.860 176.300 -0.227 0.000 1.074 438 R CA -0.659 55.279 56.100 -0.269 0.000 1.133 438 R CB 0.846 31.031 30.300 -0.192 0.000 1.029 438 R HN 0.428 nan 8.270 nan 0.000 0.488 439 P HA 0.028 nan 4.420 nan 0.000 0.252 439 P C 0.200 177.336 177.300 -0.272 0.000 1.218 439 P CA 0.556 63.531 63.100 -0.208 0.000 0.807 439 P CB 0.444 32.056 31.700 -0.147 0.000 1.072 440 K N 0.740 120.881 120.400 -0.431 0.000 2.148 440 K HA -0.010 4.310 4.320 0.001 0.000 0.204 440 K C 0.580 176.942 176.600 -0.397 0.000 1.050 440 K CA 0.916 56.856 56.287 -0.579 0.000 0.942 440 K CB -0.005 31.667 32.500 -1.381 0.000 0.724 440 K HN 0.412 nan 8.250 nan 0.000 0.446 441 E N 0.916 120.884 120.200 -0.387 0.000 2.256 441 E HA 0.090 4.440 4.350 0.001 0.000 0.243 441 E C -0.027 176.407 176.600 -0.277 0.000 0.925 441 E CA -0.201 56.044 56.400 -0.258 0.000 0.748 441 E CB 1.058 30.607 29.700 -0.252 0.000 1.206 441 E HN 0.044 nan 8.360 nan 0.000 0.428 442 S N 0.214 115.799 115.700 -0.192 0.000 2.575 442 S HA -0.086 4.385 4.470 0.001 0.000 0.215 442 S C 1.707 176.213 174.600 -0.156 0.000 0.966 442 S CA 0.090 58.183 58.200 -0.178 0.000 0.911 442 S CB 0.005 63.131 63.200 -0.123 0.000 0.780 442 S HN 0.340 nan 8.310 nan 0.000 0.514 443 S N 1.161 116.773 115.700 -0.147 0.000 2.555 443 S HA 0.143 4.614 4.470 0.001 0.000 0.230 443 S C 0.681 175.199 174.600 -0.135 0.000 0.978 443 S CA 0.150 58.288 58.200 -0.104 0.000 0.934 443 S CB -0.857 62.310 63.200 -0.055 0.000 0.766 443 S HN 0.795 nan 8.310 nan 0.000 0.533 444 V N -2.253 117.490 119.914 -0.284 0.000 3.046 444 V HA 0.593 4.713 4.120 0.001 0.000 0.316 444 V C 0.668 176.524 176.094 -0.396 0.000 1.104 444 V CA -1.114 60.943 62.300 -0.405 0.000 1.006 444 V CB 1.443 32.700 31.823 -0.942 0.000 1.058 444 V HN 0.171 nan 8.190 nan 0.000 0.440 445 L N 1.258 122.326 121.223 -0.259 0.000 2.592 445 L HA 0.284 4.624 4.340 0.001 0.000 0.227 445 L C 0.575 177.430 176.870 -0.026 0.000 1.127 445 L CA 0.090 54.874 54.840 -0.093 0.000 0.884 445 L CB -0.080 41.998 42.059 0.031 0.000 1.065 445 L HN 0.796 nan 8.230 nan 0.000 0.457 446 W N -1.279 119.992 121.300 -0.047 0.000 2.762 446 W HA 0.654 5.314 4.660 0.001 0.000 0.355 446 W C -0.848 175.621 176.519 -0.083 0.000 1.124 446 W CA -0.804 56.508 57.345 -0.056 0.000 1.141 446 W CB 0.717 30.141 29.460 -0.061 0.000 1.432 446 W HN -0.393 nan 8.180 nan 0.000 0.586 447 T N 1.551 116.317 114.554 0.354 0.000 2.879 447 T HA 0.448 4.798 4.350 0.001 0.000 0.290 447 T C -0.876 174.011 174.700 0.311 0.000 0.993 447 T CA -0.237 62.011 62.100 0.247 0.000 0.975 447 T CB 2.064 70.968 68.868 0.060 0.000 0.981 447 T HN 0.536 nan 8.240 nan 0.000 0.439 448 S N 2.148 118.045 115.700 0.328 0.000 2.843 448 S HA 0.812 5.283 4.470 0.001 0.000 0.301 448 S C -1.696 172.975 174.600 0.118 0.000 1.206 448 S CA -0.768 57.511 58.200 0.132 0.000 0.875 448 S CB 1.273 64.443 63.200 -0.051 0.000 1.248 448 S HN 1.016 nan 8.310 nan 0.000 0.555 449 N N -0.820 117.919 118.700 0.065 0.000 2.927 449 N HA 0.630 5.371 4.740 0.001 0.000 0.248 449 N C -1.085 174.472 175.510 0.078 0.000 1.443 449 N CA -0.469 52.636 53.050 0.092 0.000 0.870 449 N CB 1.514 40.057 38.487 0.093 0.000 1.444 449 N HN 0.657 nan 8.380 nan 0.000 0.519 450 S N -0.331 115.436 115.700 0.111 0.000 2.798 450 S HA 0.753 5.224 4.470 0.001 0.000 0.312 450 S C -0.690 173.987 174.600 0.128 0.000 1.122 450 S CA -0.851 57.415 58.200 0.110 0.000 0.949 450 S CB 0.717 63.982 63.200 0.108 0.000 1.235 450 S HN 0.568 nan 8.310 nan 0.000 0.552 451 I N 0.600 121.240 120.570 0.118 0.000 2.545 451 I HA 0.639 4.810 4.170 0.001 0.000 0.292 451 I C -1.128 175.026 176.117 0.063 0.000 1.040 451 I CA -1.074 60.285 61.300 0.097 0.000 1.068 451 I CB 2.091 40.120 38.000 0.048 0.000 1.251 451 I HN 0.510 nan 8.210 nan 0.000 0.424 452 V N 4.994 124.938 119.914 0.049 0.000 2.823 452 V HA 0.934 5.054 4.120 0.001 0.000 0.312 452 V C -0.894 175.128 176.094 -0.120 0.000 1.072 452 V CA -0.202 62.065 62.300 -0.054 0.000 0.937 452 V CB 1.887 33.692 31.823 -0.030 0.000 1.013 452 V HN 0.871 nan 8.190 nan 0.000 0.430 453 A N 6.025 128.708 122.820 -0.228 0.000 2.449 453 A HA 0.959 5.279 4.320 0.001 0.000 0.302 453 A C -1.790 175.527 177.584 -0.445 0.000 1.048 453 A CA -0.549 51.334 52.037 -0.258 0.000 0.708 453 A CB 1.687 20.693 19.000 0.009 0.000 1.274 453 A HN 0.827 nan 8.150 nan 0.000 0.410 454 L N 0.358 121.165 121.223 -0.694 0.000 2.393 454 L HA 0.739 5.080 4.340 0.001 0.000 0.260 454 L C -0.526 176.050 176.870 -0.490 0.000 1.002 454 L CA -0.198 54.266 54.840 -0.627 0.000 0.818 454 L CB 2.195 43.886 42.059 -0.613 0.000 1.369 454 L HN 0.813 nan 8.230 nan 0.000 0.412 455 c N -0.191 118.113 118.600 -0.493 0.000 2.848 455 c HA 0.832 5.403 4.570 0.001 0.000 0.317 455 c C 0.673 174.630 174.090 -0.222 0.000 1.260 455 c CA -1.013 55.134 56.329 -0.302 0.000 1.656 455 c CB 1.697 43.978 42.510 -0.383 0.000 2.174 455 c HN 0.943 nan 8.230 nan 0.000 0.479 456 G N 0.961 109.549 108.800 -0.354 0.000 2.491 456 G HA2 0.455 4.415 3.960 0.001 0.000 0.242 456 G HA3 0.455 4.415 3.960 0.001 0.000 0.242 456 G C -0.354 174.351 174.900 -0.326 0.000 1.266 456 G CA 0.261 44.895 45.100 -0.777 0.000 0.844 456 G HN 0.853 nan 8.290 nan 0.000 0.571 457 S N 0.095 115.580 115.700 -0.358 0.000 2.526 457 S HA 0.358 4.829 4.470 0.001 0.000 0.293 457 S C 0.934 175.425 174.600 -0.182 0.000 1.092 457 S CA -0.786 57.328 58.200 -0.144 0.000 0.980 457 S CB 1.861 65.042 63.200 -0.031 0.000 1.048 457 S HN 0.614 nan 8.310 nan 0.000 0.483 458 K N 1.717 122.051 120.400 -0.111 0.000 2.366 458 K HA 0.092 4.413 4.320 0.001 0.000 0.198 458 K C 0.316 176.890 176.600 -0.043 0.000 1.044 458 K CA 0.632 56.874 56.287 -0.075 0.000 0.973 458 K CB 0.069 32.535 32.500 -0.056 0.000 0.767 458 K HN 0.427 nan 8.250 nan 0.000 0.475 459 K N 0.855 121.231 120.400 -0.039 0.000 2.120 459 K HA 0.083 4.403 4.320 0.001 0.000 0.245 459 K C -0.108 176.494 176.600 0.002 0.000 1.024 459 K CA -0.224 56.054 56.287 -0.015 0.000 0.906 459 K CB 0.508 33.001 32.500 -0.013 0.000 1.051 459 K HN -0.161 nan 8.250 nan 0.000 0.491 460 R N 1.358 121.871 120.500 0.022 0.000 2.565 460 R HA 0.281 4.622 4.340 0.001 0.000 0.286 460 R C -0.448 175.884 176.300 0.053 0.000 1.256 460 R CA -0.027 56.102 56.100 0.047 0.000 1.238 460 R CB -0.392 29.939 30.300 0.050 0.000 1.153 460 R HN 0.362 nan 8.270 nan 0.000 0.553 461 L N 0.982 122.245 121.223 0.067 0.000 2.375 461 L HA 0.499 4.840 4.340 0.001 0.000 0.271 461 L C 1.328 178.260 176.870 0.104 0.000 1.107 461 L CA -0.768 54.120 54.840 0.080 0.000 0.806 461 L CB 1.274 43.395 42.059 0.103 0.000 1.146 461 L HN 0.555 nan 8.230 nan 0.000 0.447 462 G N 1.017 109.865 108.800 0.079 0.000 2.636 462 G HA2 0.357 4.318 3.960 0.001 0.000 0.246 462 G HA3 0.357 4.318 3.960 0.001 0.000 0.246 462 G C -0.202 174.775 174.900 0.128 0.000 1.216 462 G CA -0.118 45.027 45.100 0.075 0.000 0.854 462 G HN 0.683 nan 8.290 nan 0.000 0.572 463 S N -0.692 115.091 115.700 0.138 0.000 2.599 463 S HA 0.729 5.200 4.470 0.001 0.000 0.287 463 S C -1.678 173.057 174.600 0.225 0.000 1.105 463 S CA -0.884 57.456 58.200 0.233 0.000 0.899 463 S CB 2.254 65.625 63.200 0.284 0.000 1.100 463 S HN 0.687 nan 8.310 nan 0.000 0.482 464 W N 0.988 122.272 121.300 -0.028 0.000 3.033 464 W HA 0.639 5.300 4.660 0.001 0.000 0.336 464 W C -0.192 176.127 176.519 -0.332 0.000 1.173 464 W CA -1.016 56.170 57.345 -0.265 0.000 1.185 464 W CB 2.103 31.178 29.460 -0.641 0.000 1.425 464 W HN 0.802 nan 8.180 nan 0.000 0.536 465 S N 1.900 117.511 115.700 -0.149 0.000 2.510 465 S HA 0.168 4.639 4.470 0.001 0.000 0.279 465 S C -0.556 173.803 174.600 -0.401 0.000 1.284 465 S CA -0.052 58.088 58.200 -0.100 0.000 1.059 465 S CB 0.135 63.389 63.200 0.089 0.000 0.901 465 S HN 0.362 nan 8.310 nan 0.000 0.491 466 W N 5.336 126.651 121.300 0.024 0.000 1.948 466 W HA 0.277 4.938 4.660 0.001 0.000 0.335 466 W C 0.584 177.059 176.519 -0.073 0.000 0.753 466 W CA -0.949 56.340 57.345 -0.093 0.000 2.601 466 W CB -0.286 29.186 29.460 0.021 0.000 2.143 466 W HN 0.819 nan 8.180 nan 0.000 0.636 467 H N -2.207 116.919 119.070 0.094 0.000 2.730 467 H HA 0.150 4.706 4.556 0.001 0.000 0.376 467 H C -0.105 175.289 175.328 0.110 0.000 1.299 467 H CA -0.629 55.474 56.048 0.091 0.000 1.447 467 H CB 0.736 30.505 29.762 0.012 0.000 1.493 467 H HN 0.026 nan 8.280 nan 0.000 0.619 468 D N 0.196 120.735 120.400 0.231 0.000 2.358 468 D HA 0.141 4.782 4.640 0.001 0.000 0.258 468 D C 0.955 177.369 176.300 0.189 0.000 1.223 468 D CA 0.061 54.172 54.000 0.185 0.000 0.886 468 D CB 0.368 41.297 40.800 0.216 0.000 1.120 468 D HN 0.804 nan 8.370 nan 0.000 0.482 469 G N 3.091 111.962 108.800 0.120 0.000 3.379 469 G HA2 0.361 4.321 3.960 0.001 0.000 0.253 469 G HA3 0.361 4.321 3.960 0.001 0.000 0.253 469 G C 0.372 175.376 174.900 0.174 0.000 1.262 469 G CA -0.023 45.155 45.100 0.131 0.000 0.959 469 G HN 0.640 nan 8.290 nan 0.000 0.524 470 A N 0.123 123.073 122.820 0.217 0.000 2.302 470 A HA 0.632 4.952 4.320 0.001 0.000 0.285 470 A C 0.040 177.762 177.584 0.229 0.000 1.105 470 A CA -0.468 51.738 52.037 0.281 0.000 0.816 470 A CB 0.767 20.006 19.000 0.399 0.000 1.067 470 A HN 0.174 nan 8.150 nan 0.000 0.489 471 E N 1.980 122.293 120.200 0.189 0.000 2.081 471 E HA 0.162 4.512 4.350 0.001 0.000 0.281 471 E C 0.496 177.178 176.600 0.136 0.000 0.986 471 E CA -0.382 55.991 56.400 -0.044 0.000 0.796 471 E CB 1.339 30.657 29.700 -0.636 0.000 1.085 471 E HN 0.608 nan 8.360 nan 0.000 0.398 472 I N 3.690 124.362 120.570 0.170 0.000 2.335 472 I HA -0.236 3.934 4.170 0.001 0.000 0.251 472 I C 1.932 178.197 176.117 0.246 0.000 1.129 472 I CA 0.938 62.396 61.300 0.262 0.000 1.402 472 I CB -0.044 38.021 38.000 0.108 0.000 1.069 472 I HN 0.626 nan 8.210 nan 0.000 0.424 473 I N -0.666 119.941 120.570 0.062 0.000 2.335 473 I HA -0.374 3.797 4.170 0.001 0.000 0.251 473 I C 2.008 178.224 176.117 0.166 0.000 1.129 473 I CA 1.563 62.895 61.300 0.054 0.000 1.402 473 I CB -0.242 37.733 38.000 -0.040 0.000 1.069 473 I HN 0.280 nan 8.210 nan 0.000 0.424 474 Y N -0.551 119.815 120.300 0.111 0.000 2.333 474 Y HA -0.234 4.317 4.550 0.001 0.000 0.290 474 Y C 1.803 177.640 175.900 -0.106 0.000 1.144 474 Y CA 0.526 58.603 58.100 -0.039 0.000 1.228 474 Y CB -0.145 38.226 38.460 -0.148 0.000 0.985 474 Y HN 0.150 nan 8.280 nan 0.000 0.542 475 F N 0.039 120.162 119.950 0.288 0.000 2.765 475 F HA 0.063 4.590 4.527 0.001 0.000 0.302 475 F C 0.970 176.885 175.800 0.192 0.000 1.111 475 F CA -0.019 58.148 58.000 0.278 0.000 1.359 475 F CB -0.069 39.191 39.000 0.434 0.000 1.097 475 F HN -0.023 nan 8.300 nan 0.000 0.577 476 E N 0.000 120.364 120.200 0.274 0.000 2.725 476 E HA 0.000 4.350 4.350 0.001 0.000 0.291 476 E CA 0.000 56.498 56.400 0.164 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