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 1w1x_1_A DATA FIRST_RESID 88 DATA SEQUENCE RTFLNLTKPL cEVNSWHILS KDNAIRIGED AHILVTREPY LScDPQGcRM DATA SEQUENCE FALSQGTTLR GRHANGTIHD RSPFRALISW EMGQAPSPYN TRVEcIGWSS DATA SEQUENCE TScHDGMSRM SIcMSGPNNN ASAVVWYGGR PITEIPSWAG NILRTQESEc DATA SEQUENCE VcHKGVcPVV MTDGPANNRA ATKIIYFKEG KIQKIEELAG NAQHIEEcSc DATA SEQUENCE YGAGGVIKcI cRDNWKGANR PVITIDPEMM THTSKYLcSK VLTDTSRPND DATA SEQUENCE PTNGNcDAPI TGGSPDPGVK GFAFLDGENS WLGRTISKDS RSGYEMLKVP DATA SEQUENCE NAETDIQSGP ISNQVIVNNQ NWSGYSGAFI DYWANKEcFN PcFYVELIRG DATA SEQUENCE RPKESSVLWT SNSIVALcGS KKRLGSWSWH DGAEIIYFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 88 R HA 0.000 nan 4.340 nan 0.000 0.208 88 R C 0.000 176.309 176.300 0.015 0.000 0.893 88 R CA 0.000 56.121 56.100 0.036 0.000 0.921 88 R CB 0.000 30.307 30.300 0.011 0.000 0.687 89 T N -0.497 114.098 114.554 0.068 0.000 2.865 89 T HA 0.520 4.868 4.350 -0.002 0.000 0.294 89 T C -0.151 174.630 174.700 0.134 0.000 1.119 89 T CA -0.785 61.327 62.100 0.019 0.000 1.007 89 T CB 0.840 69.750 68.868 0.071 0.000 1.225 89 T HN 0.215 nan 8.240 nan 0.000 0.515 90 F N 1.260 121.293 119.950 0.139 0.000 2.578 90 F HA 0.257 4.783 4.527 -0.002 0.000 0.381 90 F C 0.890 176.772 175.800 0.137 0.000 1.069 90 F CA -1.073 57.010 58.000 0.137 0.000 1.231 90 F CB 0.476 39.516 39.000 0.066 0.000 1.086 90 F HN 0.437 nan 8.300 nan 0.000 0.564 91 L N 5.299 126.771 121.223 0.414 0.000 2.439 91 L HA 0.193 4.532 4.340 -0.002 0.000 0.269 91 L C -0.342 176.578 176.870 0.083 0.000 1.179 91 L CA -0.055 54.919 54.840 0.223 0.000 0.828 91 L CB 0.592 42.732 42.059 0.135 0.000 1.106 91 L HN 0.735 nan 8.230 nan 0.000 0.467 92 N N 2.805 121.546 118.700 0.067 0.000 2.405 92 N HA 0.424 5.162 4.740 -0.002 0.000 0.285 92 N C -0.952 174.741 175.510 0.305 0.000 1.262 92 N CA -0.831 52.266 53.050 0.078 0.000 0.773 92 N CB 0.916 39.369 38.487 -0.056 0.000 1.490 92 N HN 0.567 nan 8.380 nan 0.000 0.486 93 L N 0.462 121.998 121.223 0.522 0.000 2.978 93 L HA 0.246 4.585 4.340 -0.002 0.000 0.239 93 L C 1.374 178.493 176.870 0.413 0.000 1.293 93 L CA -0.149 54.991 54.840 0.500 0.000 1.085 93 L CB -0.621 41.602 42.059 0.272 0.000 1.432 93 L HN 0.893 nan 8.230 nan 0.000 0.512 94 T N -3.390 111.335 114.554 0.285 0.000 2.867 94 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 94 T C 1.012 175.707 174.700 -0.009 0.000 1.057 94 T CA 0.403 62.581 62.100 0.129 0.000 1.136 94 T CB -0.135 68.793 68.868 0.101 0.000 0.874 94 T HN 0.258 nan 8.240 nan 0.000 0.466 95 K N 2.968 123.232 120.400 -0.228 0.000 2.440 95 K HA 0.220 4.539 4.320 -0.002 0.000 0.270 95 K C -2.390 174.023 176.600 -0.311 0.000 0.980 95 K CA -1.428 54.564 56.287 -0.493 0.000 0.953 95 K CB 0.052 31.894 32.500 -1.097 0.000 0.925 95 K HN 0.288 nan 8.250 nan 0.000 0.497 96 P HA 0.149 nan 4.420 nan 0.000 0.281 96 P C -0.366 176.935 177.300 0.002 0.000 1.264 96 P CA -0.523 62.560 63.100 -0.028 0.000 0.824 96 P CB 0.695 32.382 31.700 -0.021 0.000 1.092 97 L N 0.954 122.249 121.223 0.120 0.000 2.490 97 L HA 0.055 4.394 4.340 -0.002 0.000 0.274 97 L C 0.698 177.580 176.870 0.019 0.000 1.201 97 L CA -0.096 54.811 54.840 0.111 0.000 0.869 97 L CB 0.104 42.250 42.059 0.145 0.000 1.123 97 L HN 0.456 nan 8.230 nan 0.000 0.484 98 c N 2.496 121.078 118.600 -0.030 0.000 2.689 98 c HA 0.057 4.626 4.570 -0.002 0.000 0.409 98 c C 0.853 174.904 174.090 -0.065 0.000 1.293 98 c CA -0.734 55.558 56.329 -0.062 0.000 2.136 98 c CB 0.063 42.516 42.510 -0.095 0.000 2.719 98 c HN 0.733 nan 8.230 nan 0.000 0.644 99 E N 0.583 120.754 120.200 -0.048 0.000 2.413 99 E HA 0.306 4.654 4.350 -0.002 0.000 0.263 99 E C -1.201 175.349 176.600 -0.084 0.000 1.015 99 E CA 0.046 56.430 56.400 -0.028 0.000 0.916 99 E CB 0.523 30.213 29.700 -0.016 0.000 0.947 99 E HN 0.521 nan 8.360 nan 0.000 0.440 100 V N 5.432 125.330 119.914 -0.026 0.000 2.525 100 V HA 0.185 4.304 4.120 -0.002 0.000 0.299 100 V C 0.016 176.166 176.094 0.094 0.000 1.034 100 V CA -0.788 61.399 62.300 -0.188 0.000 0.863 100 V CB 1.618 33.093 31.823 -0.579 0.000 0.999 100 V HN 0.749 nan 8.190 nan 0.000 0.423 101 N N 1.964 120.643 118.700 -0.035 0.000 2.332 101 N HA 0.141 4.879 4.740 -0.002 0.000 0.190 101 N C 0.456 176.055 175.510 0.148 0.000 1.117 101 N CA 0.572 53.731 53.050 0.181 0.000 0.883 101 N CB 1.282 39.820 38.487 0.085 0.000 1.089 101 N HN 0.774 nan 8.380 nan 0.000 0.480 102 S N -1.091 114.452 115.700 -0.262 0.000 2.643 102 S HA 0.596 5.065 4.470 -0.002 0.000 0.270 102 S C -2.132 172.064 174.600 -0.674 0.000 1.166 102 S CA -0.955 57.081 58.200 -0.274 0.000 0.815 102 S CB 1.108 64.317 63.200 0.016 0.000 1.139 102 S HN 0.144 nan 8.310 nan 0.000 0.472 103 W N 1.465 122.725 121.300 -0.067 0.000 2.532 103 W HA 0.593 5.251 4.660 -0.003 0.000 0.321 103 W C 0.012 176.546 176.519 0.024 0.000 1.037 103 W CA -0.311 56.989 57.345 -0.075 0.000 1.220 103 W CB 1.070 30.531 29.460 0.002 0.000 1.361 103 W HN 0.980 nan 8.180 nan 0.000 0.468 104 H N 1.029 120.172 119.070 0.121 0.000 2.472 104 H HA 0.584 5.139 4.556 -0.002 0.000 0.335 104 H C -0.580 174.752 175.328 0.006 0.000 1.136 104 H CA -1.252 54.840 56.048 0.073 0.000 1.264 104 H CB 1.204 30.969 29.762 0.005 0.000 1.486 104 H HN 0.414 nan 8.280 nan 0.000 0.517 105 I N 3.991 124.654 120.570 0.155 0.000 2.556 105 I HA 0.015 4.183 4.170 -0.002 0.000 0.284 105 I C 0.266 176.356 176.117 -0.046 0.000 1.114 105 I CA -0.039 61.152 61.300 -0.181 0.000 1.418 105 I CB 0.256 38.015 38.000 -0.401 0.000 1.394 105 I HN 0.830 nan 8.210 nan 0.000 0.552 106 L N 5.889 126.989 121.223 -0.207 0.000 2.347 106 L HA 0.437 4.775 4.340 -0.002 0.000 0.196 106 L C 0.595 177.416 176.870 -0.081 0.000 1.072 106 L CA 0.886 55.684 54.840 -0.070 0.000 0.817 106 L CB -0.015 41.993 42.059 -0.085 0.000 1.029 106 L HN 0.674 nan 8.230 nan 0.000 0.478 107 S N -1.142 114.462 115.700 -0.160 0.000 2.588 107 S HA 0.566 5.035 4.470 -0.002 0.000 0.269 107 S C -1.627 172.870 174.600 -0.171 0.000 1.157 107 S CA -0.794 57.330 58.200 -0.127 0.000 0.824 107 S CB 1.125 64.272 63.200 -0.088 0.000 1.126 107 S HN 0.168 nan 8.310 nan 0.000 0.464 108 K N 1.094 121.437 120.400 -0.095 0.000 2.570 108 K HA 0.305 4.624 4.320 -0.002 0.000 0.256 108 K C -1.261 175.352 176.600 0.021 0.000 0.939 108 K CA -0.411 55.847 56.287 -0.049 0.000 0.833 108 K CB 1.077 33.548 32.500 -0.047 0.000 1.318 108 K HN 0.669 nan 8.250 nan 0.000 0.433 109 D N 2.451 122.885 120.400 0.056 0.000 2.407 109 D HA -0.006 4.633 4.640 -0.002 0.000 0.208 109 D C -0.326 176.016 176.300 0.070 0.000 1.083 109 D CA 0.055 54.106 54.000 0.085 0.000 0.844 109 D CB 0.066 40.961 40.800 0.158 0.000 0.967 109 D HN 0.639 nan 8.370 nan 0.000 0.506 110 N N 0.472 119.215 118.700 0.073 0.000 2.716 110 N HA -0.222 4.517 4.740 -0.002 0.000 0.250 110 N C 0.977 176.521 175.510 0.057 0.000 1.033 110 N CA 0.744 53.837 53.050 0.072 0.000 0.727 110 N CB -1.098 37.431 38.487 0.070 0.000 0.950 110 N HN 0.480 nan 8.380 nan 0.000 0.541 111 A N 0.201 123.048 122.820 0.044 0.000 1.930 111 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 111 A C 2.209 179.793 177.584 0.001 0.000 1.175 111 A CA 0.948 52.980 52.037 -0.009 0.000 0.627 111 A CB -0.000 18.974 19.000 -0.042 0.000 0.815 111 A HN 0.315 nan 8.150 nan 0.000 0.443 112 I N -0.299 120.298 120.570 0.045 0.000 2.252 112 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 112 I C 2.530 178.776 176.117 0.214 0.000 1.102 112 I CA 1.287 62.639 61.300 0.086 0.000 1.385 112 I CB -1.386 36.681 38.000 0.111 0.000 1.064 112 I HN 0.342 nan 8.210 nan 0.000 0.414 113 R N 0.705 121.312 120.500 0.179 0.000 2.094 113 R HA -0.157 4.181 4.340 -0.002 0.000 0.239 113 R C 2.367 178.726 176.300 0.099 0.000 1.137 113 R CA 1.565 57.766 56.100 0.168 0.000 0.943 113 R CB -0.350 30.025 30.300 0.126 0.000 0.850 113 R HN 0.292 nan 8.270 nan 0.000 0.433 114 I N -0.474 120.127 120.570 0.052 0.000 2.353 114 I HA -0.125 4.044 4.170 -0.002 0.000 0.248 114 I C 2.255 178.357 176.117 -0.025 0.000 1.119 114 I CA 1.248 62.549 61.300 0.001 0.000 1.417 114 I CB -0.328 37.663 38.000 -0.015 0.000 1.078 114 I HN 0.322 nan 8.210 nan 0.000 0.421 115 G N -0.153 108.642 108.800 -0.008 0.000 2.776 115 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.209 115 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.209 115 G C 1.485 176.410 174.900 0.041 0.000 1.145 115 G CA 0.035 45.114 45.100 -0.035 0.000 0.791 115 G HN 0.280 nan 8.290 nan 0.000 0.530 116 E N 0.715 120.966 120.200 0.085 0.000 2.268 116 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 116 E C 1.437 177.933 176.600 -0.174 0.000 0.995 116 E CA 1.466 57.794 56.400 -0.119 0.000 0.836 116 E CB 0.175 29.663 29.700 -0.352 0.000 0.763 116 E HN 0.528 nan 8.360 nan 0.000 0.491 117 D N -1.360 118.951 120.400 -0.148 0.000 2.559 117 D HA 0.205 4.843 4.640 -0.002 0.000 0.296 117 D C 0.381 176.522 176.300 -0.265 0.000 1.118 117 D CA 0.581 54.470 54.000 -0.186 0.000 0.967 117 D CB 0.293 40.995 40.800 -0.162 0.000 1.607 117 D HN 0.144 nan 8.370 nan 0.000 0.493 118 A N -0.254 122.429 122.820 -0.229 0.000 2.251 118 A HA 0.456 4.775 4.320 -0.002 0.000 0.278 118 A C -0.768 176.612 177.584 -0.340 0.000 1.206 118 A CA -0.122 51.743 52.037 -0.287 0.000 0.822 118 A CB -0.003 18.923 19.000 -0.123 0.000 1.187 118 A HN 0.455 nan 8.150 nan 0.000 0.504 119 H N -0.219 118.826 119.070 -0.042 0.000 2.700 119 H HA 0.400 4.955 4.556 -0.002 0.000 0.269 119 H C -0.819 174.387 175.328 -0.203 0.000 1.222 119 H CA -0.341 55.647 56.048 -0.100 0.000 1.254 119 H CB 0.335 30.057 29.762 -0.066 0.000 1.413 119 H HN 0.269 nan 8.280 nan 0.000 0.507 120 I N 3.831 124.328 120.570 -0.123 0.000 2.404 120 I HA 0.135 4.304 4.170 -0.002 0.000 0.293 120 I C 0.351 176.332 176.117 -0.226 0.000 0.992 120 I CA -0.720 60.456 61.300 -0.208 0.000 1.149 120 I CB 1.434 39.317 38.000 -0.196 0.000 1.315 120 I HN 0.488 nan 8.210 nan 0.000 0.446 121 L N 5.555 126.611 121.223 -0.279 0.000 2.485 121 L HA 0.094 4.433 4.340 -0.002 0.000 0.275 121 L C 0.194 176.931 176.870 -0.221 0.000 1.207 121 L CA -0.145 54.548 54.840 -0.245 0.000 0.855 121 L CB 0.377 42.270 42.059 -0.276 0.000 1.114 121 L HN 0.245 nan 8.230 nan 0.000 0.485 122 V N 2.491 122.304 119.914 -0.169 0.000 2.614 122 V HA 0.312 4.431 4.120 -0.002 0.000 0.291 122 V C 0.620 176.658 176.094 -0.095 0.000 1.049 122 V CA -0.006 62.207 62.300 -0.145 0.000 1.038 122 V CB 1.198 32.964 31.823 -0.096 0.000 0.980 122 V HN 1.031 nan 8.190 nan 0.000 0.481 123 T N 3.393 117.904 114.554 -0.071 0.000 2.669 123 T HA 0.832 5.181 4.350 -0.002 0.000 0.283 123 T C -0.551 174.152 174.700 0.005 0.000 1.019 123 T CA -0.977 61.109 62.100 -0.024 0.000 1.039 123 T CB 2.530 71.387 68.868 -0.018 0.000 1.374 123 T HN 0.599 nan 8.240 nan 0.000 0.523 124 R N -0.814 119.699 120.500 0.021 0.000 2.829 124 R HA 0.339 4.678 4.340 -0.002 0.000 0.284 124 R C -1.434 174.880 176.300 0.024 0.000 1.006 124 R CA -0.729 55.372 56.100 0.002 0.000 0.844 124 R CB 0.810 31.084 30.300 -0.044 0.000 1.309 124 R HN 0.900 nan 8.270 nan 0.000 0.494 125 E N -0.012 120.175 120.200 -0.020 0.000 2.230 125 E HA -0.157 4.191 4.350 -0.002 0.000 0.206 125 E C -2.501 174.212 176.600 0.189 0.000 1.309 125 E CA 0.671 57.128 56.400 0.095 0.000 0.697 125 E CB -1.090 28.692 29.700 0.137 0.000 1.146 125 E HN 0.237 nan 8.360 nan 0.000 0.363 126 P HA 0.378 nan 4.420 nan 0.000 0.279 126 P C -0.548 176.586 177.300 -0.276 0.000 1.276 126 P CA -0.246 62.818 63.100 -0.060 0.000 0.801 126 P CB 0.683 32.317 31.700 -0.110 0.000 1.127 127 Y N -2.859 117.033 120.300 -0.679 0.000 2.895 127 Y HA 0.619 5.168 4.550 -0.002 0.000 0.339 127 Y C -1.887 173.586 175.900 -0.711 0.000 1.363 127 Y CA -1.319 56.097 58.100 -1.141 0.000 1.085 127 Y CB 0.299 38.425 38.460 -0.557 0.000 1.500 127 Y HN 0.098 nan 8.280 nan 0.000 0.442 128 L N 1.497 122.397 121.223 -0.538 0.000 2.333 128 L HA 0.829 5.167 4.340 -0.002 0.000 0.263 128 L C -0.652 176.011 176.870 -0.345 0.000 1.014 128 L CA -1.026 53.438 54.840 -0.627 0.000 0.820 128 L CB 2.031 43.309 42.059 -1.302 0.000 1.352 128 L HN 0.819 nan 8.230 nan 0.000 0.421 129 S N -0.101 115.526 115.700 -0.121 0.000 2.537 129 S HA 0.680 5.149 4.470 -0.002 0.000 0.270 129 S C -0.995 173.713 174.600 0.179 0.000 1.142 129 S CA -0.382 57.851 58.200 0.055 0.000 0.870 129 S CB 1.468 64.557 63.200 -0.185 0.000 1.112 129 S HN 0.680 nan 8.310 nan 0.000 0.466 130 c N 2.452 121.233 118.600 0.302 0.000 2.668 130 c HA 0.974 5.542 4.570 -0.002 0.000 0.355 130 c C -0.504 173.617 174.090 0.052 0.000 1.277 130 c CA -0.479 56.004 56.329 0.256 0.000 1.787 130 c CB 1.181 43.930 42.510 0.399 0.000 2.233 130 c HN 1.037 nan 8.230 nan 0.000 0.495 131 D N -1.444 118.736 120.400 -0.367 0.000 2.759 131 D HA 0.357 4.996 4.640 -0.002 0.000 0.321 131 D C -2.734 172.846 176.300 -1.201 0.000 1.267 131 D CA -1.149 52.066 54.000 -1.308 0.000 0.933 131 D CB -0.148 39.966 40.800 -1.143 0.000 1.431 131 D HN 0.090 nan 8.370 nan 0.000 0.504 132 P HA -0.072 nan 4.420 nan 0.000 0.223 132 P C 0.818 177.946 177.300 -0.286 0.000 1.144 132 P CA 1.456 64.139 63.100 -0.696 0.000 0.783 132 P CB 0.269 31.657 31.700 -0.520 0.000 0.771 133 Q N -1.705 117.915 119.800 -0.300 0.000 2.391 133 Q HA 0.346 4.685 4.340 -0.002 0.000 0.211 133 Q C 1.182 177.126 176.000 -0.093 0.000 0.908 133 Q CA 0.798 56.508 55.803 -0.155 0.000 0.920 133 Q CB 0.392 29.040 28.738 -0.149 0.000 1.056 133 Q HN 0.212 nan 8.270 nan 0.000 0.523 134 G N -1.935 106.808 108.800 -0.096 0.000 2.455 134 G HA2 0.252 4.211 3.960 -0.002 0.000 0.223 134 G HA3 0.252 4.211 3.960 -0.002 0.000 0.223 134 G C -1.474 173.423 174.900 -0.005 0.000 1.226 134 G CA -0.345 44.740 45.100 -0.025 0.000 0.948 134 G HN 0.063 nan 8.290 nan 0.000 0.478 135 c N -0.206 118.391 118.600 -0.004 0.000 2.802 135 c HA 0.946 5.515 4.570 -0.002 0.000 0.307 135 c C 0.100 174.132 174.090 -0.095 0.000 1.222 135 c CA -0.666 55.664 56.329 0.001 0.000 1.580 135 c CB 1.642 44.183 42.510 0.052 0.000 2.119 135 c HN 0.814 nan 8.230 nan 0.000 0.479 136 R N 0.929 121.356 120.500 -0.123 0.000 2.837 136 R HA 0.705 5.044 4.340 -0.002 0.000 0.271 136 R C -1.104 174.901 176.300 -0.492 0.000 0.993 136 R CA -0.674 55.226 56.100 -0.332 0.000 0.931 136 R CB 1.601 31.665 30.300 -0.392 0.000 1.206 136 R HN 0.609 nan 8.270 nan 0.000 0.474 137 M N 1.478 120.507 119.600 -0.951 0.000 2.314 137 M HA 0.436 4.915 4.480 -0.002 0.000 0.342 137 M C -1.082 174.252 176.300 -1.611 0.000 1.171 137 M CA -0.053 54.505 55.300 -1.236 0.000 1.098 137 M CB 0.833 32.412 32.600 -1.702 0.000 1.559 137 M HN 0.327 nan 8.290 nan 0.000 0.459 138 F N 0.627 119.823 119.950 -1.256 0.000 2.603 138 F HA 0.897 5.422 4.527 -0.002 0.000 0.317 138 F C -0.104 175.281 175.800 -0.693 0.000 1.066 138 F CA -0.690 56.707 58.000 -1.005 0.000 0.941 138 F CB 2.082 40.229 39.000 -1.422 0.000 1.291 138 F HN 0.650 nan 8.300 nan 0.000 0.472 139 A N 0.896 123.671 122.820 -0.076 0.000 2.522 139 A HA 0.654 4.973 4.320 -0.002 0.000 0.291 139 A C -2.248 175.400 177.584 0.107 0.000 1.039 139 A CA -0.848 51.229 52.037 0.067 0.000 0.643 139 A CB 0.833 19.956 19.000 0.205 0.000 1.310 139 A HN 0.665 nan 8.150 nan 0.000 0.436 140 L N 2.019 123.305 121.223 0.106 0.000 2.268 140 L HA 0.432 4.770 4.340 -0.002 0.000 0.289 140 L C 1.021 177.924 176.870 0.056 0.000 1.064 140 L CA -0.291 54.603 54.840 0.089 0.000 0.824 140 L CB 1.204 43.331 42.059 0.114 0.000 1.202 140 L HN 0.749 nan 8.230 nan 0.000 0.433 141 S N 1.865 117.582 115.700 0.029 0.000 2.576 141 S HA 0.028 4.497 4.470 -0.002 0.000 0.272 141 S C 0.869 175.488 174.600 0.031 0.000 1.352 141 S CA -0.214 57.983 58.200 -0.005 0.000 1.021 141 S CB 0.695 63.873 63.200 -0.037 0.000 0.887 141 S HN 0.618 nan 8.310 nan 0.000 0.542 142 Q N 1.613 121.430 119.800 0.028 0.000 2.220 142 Q HA 0.191 4.530 4.340 -0.002 0.000 0.205 142 Q C 1.003 177.061 176.000 0.096 0.000 0.865 142 Q CA 0.543 56.396 55.803 0.083 0.000 0.960 142 Q CB 0.391 29.179 28.738 0.084 0.000 1.097 142 Q HN 1.126 nan 8.270 nan 0.000 0.493 143 G N 2.135 110.955 108.800 0.034 0.000 2.350 143 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.298 143 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.298 143 G C -0.027 174.841 174.900 -0.053 0.000 1.037 143 G CA 1.108 46.207 45.100 -0.001 0.000 1.074 143 G HN 0.351 nan 8.290 nan 0.000 0.511 144 T N -1.369 113.154 114.554 -0.053 0.000 2.831 144 T HA 0.674 5.022 4.350 -0.002 0.000 0.333 144 T C 0.324 174.981 174.700 -0.072 0.000 1.684 144 T CA 0.813 62.886 62.100 -0.046 0.000 1.049 144 T CB 0.926 69.813 68.868 0.031 0.000 1.518 144 T HN 1.413 nan 8.240 nan 0.000 0.491 145 T N 1.760 116.272 114.554 -0.070 0.000 2.816 145 T HA 0.479 4.827 4.350 -0.002 0.000 0.282 145 T C 1.401 176.029 174.700 -0.119 0.000 0.993 145 T CA -0.544 61.497 62.100 -0.098 0.000 0.994 145 T CB 0.899 69.740 68.868 -0.044 0.000 1.025 145 T HN 0.512 nan 8.240 nan 0.000 0.529 146 L N 0.254 121.362 121.223 -0.191 0.000 2.072 146 L HA 0.181 4.520 4.340 -0.002 0.000 0.205 146 L C 2.467 179.162 176.870 -0.291 0.000 1.079 146 L CA 1.526 56.146 54.840 -0.368 0.000 0.752 146 L CB -0.739 41.049 42.059 -0.452 0.000 0.906 146 L HN 0.496 nan 8.230 nan 0.000 0.436 147 R N 0.632 121.076 120.500 -0.094 0.000 2.276 147 R HA 0.196 4.535 4.340 -0.002 0.000 0.203 147 R C 0.794 177.113 176.300 0.031 0.000 1.017 147 R CA 0.466 56.575 56.100 0.015 0.000 1.010 147 R CB -1.272 29.047 30.300 0.032 0.000 0.900 147 R HN 0.457 nan 8.270 nan 0.000 0.469 148 G N -0.170 108.638 108.800 0.014 0.000 2.569 148 G HA2 0.044 4.003 3.960 -0.002 0.000 0.249 148 G HA3 0.044 4.003 3.960 -0.002 0.000 0.249 148 G C 0.592 175.500 174.900 0.012 0.000 1.216 148 G CA -0.520 44.596 45.100 0.027 0.000 0.845 148 G HN 0.175 nan 8.290 nan 0.000 0.568 149 R N -0.503 119.968 120.500 -0.048 0.000 2.152 149 R HA -0.075 4.263 4.340 -0.002 0.000 0.232 149 R C 1.630 177.830 176.300 -0.166 0.000 1.117 149 R CA 1.010 57.038 56.100 -0.120 0.000 0.981 149 R CB -0.112 30.066 30.300 -0.203 0.000 0.870 149 R HN 0.621 nan 8.270 nan 0.000 0.451 150 H N -0.099 118.969 119.070 -0.003 0.000 2.563 150 H HA 0.106 4.660 4.556 -0.002 0.000 0.272 150 H C 1.732 177.074 175.328 0.023 0.000 1.005 150 H CA 0.773 56.815 56.048 -0.009 0.000 1.171 150 H CB 0.180 29.909 29.762 -0.056 0.000 1.351 150 H HN 0.272 nan 8.280 nan 0.000 0.602 151 A N 1.346 124.231 122.820 0.108 0.000 2.067 151 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 151 A C 1.424 179.118 177.584 0.183 0.000 1.158 151 A CA 0.279 52.387 52.037 0.118 0.000 0.661 151 A CB -0.446 18.581 19.000 0.046 0.000 0.801 151 A HN 0.271 nan 8.150 nan 0.000 0.452 152 N N 0.189 118.974 118.700 0.142 0.000 2.452 152 N HA 0.338 5.076 4.740 -0.002 0.000 0.266 152 N C 0.799 176.370 175.510 0.101 0.000 1.209 152 N CA 1.330 54.452 53.050 0.121 0.000 0.929 152 N CB 0.228 38.757 38.487 0.070 0.000 1.063 152 N HN 0.662 nan 8.380 nan 0.000 0.472 153 G N 2.060 110.917 108.800 0.095 0.000 2.163 153 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.213 153 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.213 153 G C 0.694 175.666 174.900 0.120 0.000 0.991 153 G CA 0.413 45.561 45.100 0.080 0.000 0.653 153 G HN 0.812 nan 8.290 nan 0.000 0.518 154 T N -0.936 113.701 114.554 0.139 0.000 3.160 154 T HA 0.280 4.628 4.350 -0.002 0.000 0.257 154 T C 2.170 176.936 174.700 0.111 0.000 1.147 154 T CA 0.880 63.066 62.100 0.143 0.000 1.064 154 T CB 0.163 69.118 68.868 0.144 0.000 0.949 154 T HN 0.625 nan 8.240 nan 0.000 0.526 155 I N 0.711 121.333 120.570 0.087 0.000 2.454 155 I HA -0.072 4.096 4.170 -0.002 0.000 0.254 155 I C 1.013 177.169 176.117 0.065 0.000 1.156 155 I CA 0.560 61.888 61.300 0.047 0.000 1.433 155 I CB -0.206 37.802 38.000 0.013 0.000 1.082 155 I HN 0.284 nan 8.210 nan 0.000 0.432 156 H N 1.386 120.453 119.070 -0.006 0.000 3.004 156 H HA -0.030 4.525 4.556 -0.002 0.000 0.316 156 H C 0.889 176.197 175.328 -0.033 0.000 1.014 156 H CA 0.499 56.533 56.048 -0.023 0.000 1.454 156 H CB 0.467 30.225 29.762 -0.007 0.000 1.472 156 H HN 0.213 nan 8.280 nan 0.000 0.571 157 D N 4.129 124.267 120.400 -0.437 0.000 2.162 157 D HA -0.015 4.623 4.640 -0.002 0.000 0.203 157 D C 0.142 176.218 176.300 -0.373 0.000 0.967 157 D CA 1.065 54.871 54.000 -0.324 0.000 0.840 157 D CB 0.368 40.985 40.800 -0.305 0.000 0.972 157 D HN 0.487 nan 8.370 nan 0.000 0.482 158 R N -0.071 120.031 120.500 -0.663 0.000 2.480 158 R HA 0.487 4.826 4.340 -0.002 0.000 0.306 158 R C -0.644 175.469 176.300 -0.310 0.000 0.958 158 R CA -0.351 55.378 56.100 -0.619 0.000 0.861 158 R CB 2.251 31.896 30.300 -1.091 0.000 1.171 158 R HN -0.020 nan 8.270 nan 0.000 0.445 159 S N 1.563 117.209 115.700 -0.090 0.000 2.567 159 S HA 0.411 4.880 4.470 -0.002 0.000 0.270 159 S C -2.653 171.813 174.600 -0.224 0.000 1.152 159 S CA -1.190 56.906 58.200 -0.174 0.000 0.835 159 S CB 2.076 65.181 63.200 -0.158 0.000 1.115 159 S HN 0.301 nan 8.310 nan 0.000 0.459 160 P HA 0.296 nan 4.420 nan 0.000 0.249 160 P C 0.073 177.141 177.300 -0.386 0.000 1.241 160 P CA 0.259 63.103 63.100 -0.426 0.000 0.781 160 P CB -0.462 30.997 31.700 -0.402 0.000 1.088 161 F N -1.376 118.624 119.950 0.083 0.000 2.695 161 F HA 0.252 4.778 4.527 -0.002 0.000 0.303 161 F C 1.349 177.171 175.800 0.035 0.000 1.091 161 F CA -0.631 57.391 58.000 0.036 0.000 1.300 161 F CB 0.113 39.118 39.000 0.008 0.000 1.071 161 F HN -0.305 nan 8.300 nan 0.000 0.578 162 R N 1.443 122.018 120.500 0.125 0.000 2.532 162 R HA 0.803 5.142 4.340 -0.002 0.000 0.272 162 R C -0.536 175.802 176.300 0.063 0.000 1.032 162 R CA -0.460 55.707 56.100 0.111 0.000 1.089 162 R CB 1.453 31.840 30.300 0.145 0.000 1.098 162 R HN 0.126 nan 8.270 nan 0.000 0.526 163 A N 1.624 124.467 122.820 0.039 0.000 2.594 163 A HA 0.301 4.620 4.320 -0.002 0.000 0.296 163 A C -1.576 176.006 177.584 -0.003 0.000 1.061 163 A CA -0.783 51.251 52.037 -0.005 0.000 0.689 163 A CB 1.266 20.250 19.000 -0.027 0.000 1.280 163 A HN 0.553 nan 8.150 nan 0.000 0.406 164 L N 2.911 124.119 121.223 -0.024 0.000 2.410 164 L HA 0.629 4.968 4.340 -0.002 0.000 0.273 164 L C -0.212 176.642 176.870 -0.027 0.000 1.144 164 L CA 0.402 55.247 54.840 0.007 0.000 0.863 164 L CB -0.106 41.969 42.059 0.027 0.000 1.140 164 L HN 0.560 nan 8.230 nan 0.000 0.463 165 I N 2.049 122.623 120.570 0.007 0.000 2.689 165 I HA 0.849 5.018 4.170 -0.002 0.000 0.299 165 I C -0.348 175.716 176.117 -0.088 0.000 1.059 165 I CA -0.551 60.736 61.300 -0.021 0.000 1.055 165 I CB 2.162 40.167 38.000 0.008 0.000 1.243 165 I HN 0.641 nan 8.210 nan 0.000 0.425 166 S N 2.769 118.317 115.700 -0.253 0.000 2.634 166 S HA 0.912 5.380 4.470 -0.002 0.000 0.296 166 S C -1.304 173.191 174.600 -0.175 0.000 1.104 166 S CA -0.623 57.153 58.200 -0.708 0.000 0.920 166 S CB 1.668 64.047 63.200 -1.369 0.000 1.111 166 S HN 1.107 nan 8.310 nan 0.000 0.493 167 W N -0.467 120.522 121.300 -0.520 0.000 3.057 167 W HA 0.615 5.274 4.660 -0.002 0.000 0.328 167 W C -1.228 175.128 176.519 -0.271 0.000 1.232 167 W CA -0.805 56.348 57.345 -0.320 0.000 1.187 167 W CB 0.314 29.623 29.460 -0.251 0.000 1.417 167 W HN 0.865 nan 8.180 nan 0.000 0.569 168 E N 2.913 123.120 120.200 0.011 0.000 2.415 168 E HA 0.058 4.407 4.350 -0.002 0.000 0.263 168 E C 0.222 176.757 176.600 -0.109 0.000 0.995 168 E CA -0.454 55.902 56.400 -0.073 0.000 0.915 168 E CB 0.625 30.322 29.700 -0.004 0.000 0.951 168 E HN 0.638 nan 8.360 nan 0.000 0.449 169 M N 4.625 124.113 119.600 -0.185 0.000 2.261 169 M HA -0.018 4.461 4.480 -0.002 0.000 0.350 169 M C 0.944 177.208 176.300 -0.060 0.000 1.343 169 M CA 1.899 57.083 55.300 -0.194 0.000 1.003 169 M CB -0.039 32.467 32.600 -0.158 0.000 1.848 169 M HN 0.908 nan 8.290 nan 0.000 0.456 170 G N 2.874 111.665 108.800 -0.016 0.000 2.345 170 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 170 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 170 G C -0.059 174.908 174.900 0.112 0.000 1.058 170 G CA 0.080 45.204 45.100 0.040 0.000 0.632 170 G HN 0.675 nan 8.290 nan 0.000 0.508 171 Q N 0.950 120.854 119.800 0.172 0.000 2.443 171 Q HA 0.612 4.951 4.340 -0.002 0.000 0.232 171 Q C 0.520 176.629 176.000 0.181 0.000 1.026 171 Q CA 0.122 56.018 55.803 0.154 0.000 0.924 171 Q CB 0.947 29.769 28.738 0.140 0.000 1.256 171 Q HN 0.864 nan 8.270 nan 0.000 0.519 172 A N 2.277 125.080 122.820 -0.027 0.000 2.316 172 A HA 0.442 4.761 4.320 -0.002 0.000 0.284 172 A C -2.208 175.021 177.584 -0.593 0.000 1.115 172 A CA -1.597 50.318 52.037 -0.204 0.000 0.812 172 A CB 0.080 18.990 19.000 -0.149 0.000 1.064 172 A HN 0.471 nan 8.150 nan 0.000 0.489 173 P HA 0.163 nan 4.420 nan 0.000 0.279 173 P C -0.258 176.637 177.300 -0.676 0.000 1.318 173 P CA 0.195 62.515 63.100 -1.300 0.000 0.819 173 P CB 0.665 31.305 31.700 -1.767 0.000 0.927 174 S N 3.776 119.159 115.700 -0.529 0.000 2.747 174 S HA 0.600 5.068 4.470 -0.002 0.000 0.300 174 S C -2.027 172.265 174.600 -0.514 0.000 1.121 174 S CA -1.805 56.115 58.200 -0.467 0.000 0.995 174 S CB 1.071 64.039 63.200 -0.387 0.000 1.113 174 S HN 0.038 nan 8.310 nan 0.000 0.547 175 P HA 0.079 nan 4.420 nan 0.000 0.234 175 P C 0.022 177.072 177.300 -0.417 0.000 1.167 175 P CA 0.918 63.680 63.100 -0.563 0.000 0.763 175 P CB -0.295 31.026 31.700 -0.632 0.000 0.835 176 Y N -1.036 119.204 120.300 -0.100 0.000 2.458 176 Y HA 0.184 4.733 4.550 -0.002 0.000 0.254 176 Y C 1.338 177.193 175.900 -0.075 0.000 1.120 176 Y CA -0.301 57.754 58.100 -0.076 0.000 1.282 176 Y CB -0.267 38.157 38.460 -0.059 0.000 1.109 176 Y HN 0.060 nan 8.280 nan 0.000 0.526 177 N N -0.393 118.294 118.700 -0.022 0.000 2.240 177 N HA 0.045 4.783 4.740 -0.002 0.000 0.240 177 N C -0.566 174.921 175.510 -0.039 0.000 1.277 177 N CA 0.003 53.043 53.050 -0.017 0.000 0.873 177 N CB -0.377 38.103 38.487 -0.012 0.000 1.222 177 N HN 0.050 nan 8.380 nan 0.000 0.507 178 T N -1.805 112.697 114.554 -0.086 0.000 2.855 178 T HA 0.495 4.844 4.350 -0.002 0.000 0.281 178 T C -0.309 174.351 174.700 -0.068 0.000 1.007 178 T CA -0.911 61.146 62.100 -0.072 0.000 1.009 178 T CB 2.453 71.225 68.868 -0.160 0.000 0.983 178 T HN 0.222 nan 8.240 nan 0.000 0.455 179 R N 2.279 122.737 120.500 -0.069 0.000 2.294 179 R HA 0.554 4.893 4.340 -0.002 0.000 0.319 179 R C -1.146 175.081 176.300 -0.121 0.000 0.984 179 R CA -0.702 55.341 56.100 -0.095 0.000 0.861 179 R CB 1.029 31.265 30.300 -0.107 0.000 1.104 179 R HN 0.599 nan 8.270 nan 0.000 0.451 180 V N 5.641 125.479 119.914 -0.126 0.000 2.427 180 V HA 0.042 4.160 4.120 -0.002 0.000 0.268 180 V C 0.948 176.889 176.094 -0.255 0.000 1.046 180 V CA -0.012 62.191 62.300 -0.160 0.000 0.970 180 V CB 1.257 32.995 31.823 -0.141 0.000 1.001 180 V HN 0.896 nan 8.190 nan 0.000 0.476 181 E N 2.888 122.923 120.200 -0.275 0.000 2.086 181 E HA 0.040 4.389 4.350 -0.002 0.000 0.190 181 E C 0.507 176.620 176.600 -0.810 0.000 0.975 181 E CA 1.046 57.215 56.400 -0.385 0.000 0.813 181 E CB 0.402 30.007 29.700 -0.158 0.000 0.768 181 E HN 0.915 nan 8.360 nan 0.000 0.457 182 c N -1.027 117.189 118.600 -0.639 0.000 3.253 182 c HA 0.505 5.073 4.570 -0.002 0.000 0.342 182 c C -0.877 173.050 174.090 -0.272 0.000 1.306 182 c CA -1.423 54.460 56.329 -0.743 0.000 1.207 182 c CB 0.526 42.605 42.510 -0.719 0.000 1.479 182 c HN 0.004 nan 8.230 nan 0.000 0.469 183 I N 2.434 122.944 120.570 -0.100 0.000 2.353 183 I HA 0.807 4.975 4.170 -0.002 0.000 0.293 183 I C 0.922 176.979 176.117 -0.101 0.000 0.992 183 I CA 1.295 62.562 61.300 -0.055 0.000 1.268 183 I CB 0.484 38.488 38.000 0.007 0.000 1.387 183 I HN 1.499 nan 8.210 nan 0.000 0.478 184 G N 6.425 115.154 108.800 -0.119 0.000 2.350 184 G HA2 0.070 4.029 3.960 -0.002 0.000 0.276 184 G HA3 0.070 4.029 3.960 -0.002 0.000 0.276 184 G C -0.945 173.889 174.900 -0.111 0.000 1.313 184 G CA -0.334 44.604 45.100 -0.269 0.000 0.903 184 G HN 0.633 nan 8.290 nan 0.000 0.490 185 W N -0.288 121.003 121.300 -0.014 0.000 2.499 185 W HA 0.638 5.296 4.660 -0.002 0.000 0.362 185 W C 0.001 176.520 176.519 0.000 0.000 0.945 185 W CA 0.189 57.523 57.345 -0.019 0.000 1.721 185 W CB 0.443 29.870 29.460 -0.055 0.000 1.156 185 W HN 0.956 nan 8.180 nan 0.000 0.547 186 S N 1.789 117.591 115.700 0.170 0.000 2.543 186 S HA 0.569 5.037 4.470 -0.002 0.000 0.273 186 S C -0.719 173.910 174.600 0.049 0.000 1.152 186 S CA 0.034 58.352 58.200 0.197 0.000 0.910 186 S CB 1.617 64.988 63.200 0.286 0.000 1.105 186 S HN 0.258 nan 8.310 nan 0.000 0.465 187 S N 2.269 118.021 115.700 0.087 0.000 2.671 187 S HA 0.907 5.376 4.470 -0.002 0.000 0.277 187 S C -0.645 173.955 174.600 -0.000 0.000 1.165 187 S CA -0.349 57.883 58.200 0.054 0.000 0.822 187 S CB 1.669 64.941 63.200 0.120 0.000 1.150 187 S HN 1.038 nan 8.310 nan 0.000 0.479 188 T N -0.356 114.181 114.554 -0.029 0.000 2.769 188 T HA 0.754 5.103 4.350 -0.002 0.000 0.306 188 T C -1.559 173.097 174.700 -0.074 0.000 1.400 188 T CA 0.034 62.048 62.100 -0.145 0.000 1.007 188 T CB 1.332 70.110 68.868 -0.150 0.000 1.392 188 T HN 1.476 nan 8.240 nan 0.000 0.500 189 S N -0.179 115.441 115.700 -0.134 0.000 2.595 189 S HA 0.778 5.247 4.470 -0.002 0.000 0.270 189 S C -1.600 172.938 174.600 -0.103 0.000 1.145 189 S CA -0.085 58.046 58.200 -0.114 0.000 0.825 189 S CB 0.497 63.567 63.200 -0.217 0.000 1.107 189 S HN 1.716 nan 8.310 nan 0.000 0.461 190 c N 1.948 120.540 118.600 -0.014 0.000 3.275 190 c HA 0.658 5.227 4.570 -0.002 0.000 0.345 190 c C -1.345 172.853 174.090 0.179 0.000 1.257 190 c CA -0.875 55.505 56.329 0.085 0.000 1.203 190 c CB 0.681 43.239 42.510 0.081 0.000 1.492 190 c HN 1.019 nan 8.230 nan 0.000 0.484 191 H N 1.538 120.723 119.070 0.191 0.000 2.459 191 H HA 0.400 4.954 4.556 -0.002 0.000 0.332 191 H C -0.150 175.392 175.328 0.356 0.000 1.094 191 H CA 0.493 56.661 56.048 0.201 0.000 1.224 191 H CB 2.062 31.849 29.762 0.042 0.000 1.449 191 H HN 0.954 nan 8.280 nan 0.000 0.484 192 D N 2.136 122.742 120.400 0.343 0.000 2.340 192 D HA 0.117 4.755 4.640 -0.002 0.000 0.217 192 D C 1.432 178.126 176.300 0.656 0.000 1.081 192 D CA 0.569 54.839 54.000 0.449 0.000 0.842 192 D CB 0.383 41.397 40.800 0.357 0.000 0.934 192 D HN 0.874 nan 8.370 nan 0.000 0.511 193 G N 0.038 109.346 108.800 0.847 0.000 2.279 193 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.223 193 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.223 193 G C 1.020 176.187 174.900 0.445 0.000 1.015 193 G CA 0.454 45.987 45.100 0.722 0.000 0.621 193 G HN 0.194 nan 8.290 nan 0.000 0.506 194 M N 0.340 120.137 119.600 0.328 0.000 2.384 194 M HA 0.395 4.874 4.480 -0.002 0.000 0.258 194 M C 1.049 177.317 176.300 -0.053 0.000 1.130 194 M CA 1.488 56.862 55.300 0.123 0.000 1.187 194 M CB -0.661 31.980 32.600 0.068 0.000 1.307 194 M HN 0.231 nan 8.290 nan 0.000 0.468 195 S N -0.901 114.559 115.700 -0.399 0.000 2.638 195 S HA 0.539 5.008 4.470 -0.002 0.000 0.274 195 S C -0.679 173.315 174.600 -1.011 0.000 1.157 195 S CA -0.889 56.849 58.200 -0.770 0.000 0.826 195 S CB 3.055 65.721 63.200 -0.890 0.000 1.139 195 S HN 0.239 nan 8.310 nan 0.000 0.474 196 R N 1.157 121.242 120.500 -0.691 0.000 2.349 196 R HA 0.556 4.895 4.340 -0.002 0.000 0.299 196 R C -0.723 175.517 176.300 -0.100 0.000 1.027 196 R CA -0.290 55.644 56.100 -0.276 0.000 0.958 196 R CB 0.681 30.973 30.300 -0.013 0.000 1.047 196 R HN 0.735 nan 8.270 nan 0.000 0.468 197 M N 3.083 122.727 119.600 0.074 0.000 2.268 197 M HA 0.334 4.813 4.480 -0.002 0.000 0.344 197 M C -1.407 174.922 176.300 0.048 0.000 1.106 197 M CA -0.154 55.230 55.300 0.141 0.000 1.010 197 M CB 1.805 34.481 32.600 0.127 0.000 1.649 197 M HN 0.592 nan 8.290 nan 0.000 0.443 198 S N 5.619 121.357 115.700 0.064 0.000 2.536 198 S HA 0.740 5.209 4.470 -0.002 0.000 0.287 198 S C -0.967 173.652 174.600 0.032 0.000 1.101 198 S CA -0.690 57.519 58.200 0.015 0.000 0.950 198 S CB 1.621 64.807 63.200 -0.024 0.000 1.056 198 S HN 0.705 nan 8.310 nan 0.000 0.481 199 I N 1.448 122.010 120.570 -0.014 0.000 2.582 199 I HA 0.536 4.704 4.170 -0.002 0.000 0.292 199 I C -1.020 175.087 176.117 -0.017 0.000 1.066 199 I CA -0.516 60.782 61.300 -0.002 0.000 1.053 199 I CB 1.957 39.907 38.000 -0.084 0.000 1.241 199 I HN 0.526 nan 8.210 nan 0.000 0.421 200 c N 5.314 123.904 118.600 -0.016 0.000 2.797 200 c HA 0.699 5.268 4.570 -0.002 0.000 0.306 200 c C -0.249 173.725 174.090 -0.194 0.000 1.207 200 c CA -0.566 55.704 56.329 -0.099 0.000 1.507 200 c CB 1.870 44.316 42.510 -0.106 0.000 2.028 200 c HN 0.634 nan 8.230 nan 0.000 0.475 201 M N 2.613 121.978 119.600 -0.392 0.000 2.472 201 M HA 0.683 5.162 4.480 -0.002 0.000 0.331 201 M C 0.165 175.711 176.300 -1.257 0.000 1.170 201 M CA 0.425 55.332 55.300 -0.656 0.000 1.009 201 M CB 1.881 34.089 32.600 -0.653 0.000 1.672 201 M HN 0.887 nan 8.290 nan 0.000 0.453 202 S N 0.844 115.934 115.700 -1.016 0.000 2.656 202 S HA 1.012 5.480 4.470 -0.002 0.000 0.273 202 S C -0.380 174.064 174.600 -0.259 0.000 1.168 202 S CA -0.124 57.525 58.200 -0.918 0.000 0.817 202 S CB 1.508 64.449 63.200 -0.431 0.000 1.146 202 S HN 1.665 nan 8.310 nan 0.000 0.475 203 G N 0.533 109.412 108.800 0.132 0.000 2.434 203 G HA2 0.187 4.146 3.960 -0.002 0.000 0.671 203 G HA3 0.187 4.146 3.960 -0.002 0.000 0.671 203 G C -3.433 171.664 174.900 0.328 0.000 1.280 203 G CA -0.347 44.870 45.100 0.196 0.000 0.975 203 G HN 0.848 nan 8.290 nan 0.000 0.510 204 P HA 0.297 nan 4.420 nan 0.000 0.276 204 P C 0.566 177.917 177.300 0.085 0.000 1.244 204 P CA -0.502 62.656 63.100 0.095 0.000 0.801 204 P CB 0.711 32.442 31.700 0.051 0.000 1.006 205 N N 1.652 120.351 118.700 -0.003 0.000 2.132 205 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 205 N C 1.193 176.699 175.510 -0.007 0.000 1.015 205 N CA 1.631 54.657 53.050 -0.040 0.000 0.864 205 N CB -0.863 37.572 38.487 -0.088 0.000 1.006 205 N HN 0.578 nan 8.380 nan 0.000 0.430 206 N N -0.684 118.016 118.700 -0.001 0.000 2.398 206 N HA -0.003 4.736 4.740 -0.002 0.000 0.188 206 N C -0.254 175.259 175.510 0.005 0.000 1.122 206 N CA 0.327 53.374 53.050 -0.004 0.000 0.866 206 N CB 0.052 38.537 38.487 -0.004 0.000 0.970 206 N HN -0.015 nan 8.380 nan 0.000 0.462 207 N N -0.322 118.392 118.700 0.024 0.000 2.581 207 N HA 0.286 5.025 4.740 -0.002 0.000 0.274 207 N C -1.316 174.216 175.510 0.036 0.000 1.629 207 N CA -0.166 52.897 53.050 0.022 0.000 0.884 207 N CB 0.810 39.311 38.487 0.023 0.000 1.423 207 N HN 0.345 nan 8.380 nan 0.000 0.507 208 A N 0.295 123.145 122.820 0.049 0.000 2.272 208 A HA 0.791 5.110 4.320 -0.002 0.000 0.275 208 A C 0.296 177.855 177.584 -0.041 0.000 1.096 208 A CA -0.090 51.983 52.037 0.060 0.000 0.822 208 A CB 0.460 19.587 19.000 0.212 0.000 1.088 208 A HN 0.425 nan 8.150 nan 0.000 0.495 209 S N -1.126 114.516 115.700 -0.096 0.000 2.537 209 S HA 0.732 5.201 4.470 -0.002 0.000 0.270 209 S C -0.670 173.854 174.600 -0.126 0.000 1.142 209 S CA -0.097 58.052 58.200 -0.085 0.000 0.870 209 S CB 1.291 64.466 63.200 -0.041 0.000 1.112 209 S HN 2.038 nan 8.310 nan 0.000 0.466 210 A N 1.731 124.510 122.820 -0.068 0.000 2.312 210 A HA 0.803 5.122 4.320 -0.002 0.000 0.326 210 A C -0.628 176.956 177.584 -0.000 0.000 1.172 210 A CA -0.798 51.207 52.037 -0.053 0.000 0.821 210 A CB 1.044 20.041 19.000 -0.004 0.000 1.166 210 A HN 1.101 nan 8.150 nan 0.000 0.493 211 V N 2.861 122.794 119.914 0.032 0.000 2.417 211 V HA 0.390 4.508 4.120 -0.002 0.000 0.291 211 V C -0.331 175.849 176.094 0.144 0.000 1.024 211 V CA -0.494 61.841 62.300 0.059 0.000 0.861 211 V CB 1.569 33.447 31.823 0.092 0.000 0.985 211 V HN 0.631 nan 8.190 nan 0.000 0.436 212 V N 4.394 124.328 119.914 0.033 0.000 2.370 212 V HA 0.455 4.574 4.120 -0.002 0.000 0.283 212 V C -0.804 175.333 176.094 0.071 0.000 1.023 212 V CA -0.557 61.757 62.300 0.022 0.000 0.857 212 V CB 1.342 33.090 31.823 -0.125 0.000 0.985 212 V HN 0.867 nan 8.190 nan 0.000 0.443 213 W N 4.003 125.272 121.300 -0.053 0.000 2.627 213 W HA 0.667 5.325 4.660 -0.002 0.000 0.339 213 W C -0.674 175.895 176.519 0.083 0.000 1.058 213 W CA -0.835 56.517 57.345 0.011 0.000 1.223 213 W CB 1.248 30.708 29.460 -0.000 0.000 1.389 213 W HN 0.525 nan 8.180 nan 0.000 0.541 214 Y N 0.513 120.912 120.300 0.166 0.000 2.396 214 Y HA 0.452 5.000 4.550 -0.002 0.000 0.332 214 Y C 0.838 176.791 175.900 0.087 0.000 1.034 214 Y CA -0.342 57.808 58.100 0.082 0.000 1.057 214 Y CB 2.031 40.516 38.460 0.042 0.000 1.220 214 Y HN 0.756 nan 8.280 nan 0.000 0.440 215 G N 3.211 111.755 108.800 -0.426 0.000 2.321 215 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.287 215 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.287 215 G C 0.998 175.876 174.900 -0.037 0.000 1.018 215 G CA 0.918 45.841 45.100 -0.295 0.000 0.855 215 G HN 2.146 nan 8.290 nan 0.000 0.507 216 G N -1.972 106.879 108.800 0.085 0.000 2.157 216 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.248 216 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.248 216 G C 0.267 175.388 174.900 0.368 0.000 0.979 216 G CA 0.880 46.096 45.100 0.195 0.000 0.650 216 G HN 1.040 nan 8.290 nan 0.000 0.529 217 R N 0.778 121.457 120.500 0.300 0.000 2.599 217 R HA 0.467 4.806 4.340 -0.002 0.000 0.295 217 R C -2.621 173.617 176.300 -0.104 0.000 0.963 217 R CA -2.016 54.154 56.100 0.116 0.000 0.883 217 R CB 2.464 32.797 30.300 0.054 0.000 1.171 217 R HN 0.068 nan 8.270 nan 0.000 0.450 218 P HA 0.029 nan 4.420 nan 0.000 0.268 218 P C -0.078 177.016 177.300 -0.344 0.000 1.204 218 P CA 0.097 62.684 63.100 -0.856 0.000 0.768 218 P CB 0.932 31.975 31.700 -1.095 0.000 0.842 219 I N 0.768 121.202 120.570 -0.227 0.000 4.197 219 I HA 0.169 4.338 4.170 -0.002 0.000 0.307 219 I C 0.798 176.875 176.117 -0.066 0.000 1.236 219 I CA 0.878 62.125 61.300 -0.088 0.000 1.321 219 I CB -0.229 37.769 38.000 -0.003 0.000 1.309 219 I HN 0.261 nan 8.210 nan 0.000 0.450 220 T N 1.585 116.100 114.554 -0.066 0.000 2.932 220 T HA 0.535 4.883 4.350 -0.002 0.000 0.318 220 T C -1.036 173.658 174.700 -0.011 0.000 1.265 220 T CA -0.516 61.584 62.100 -0.000 0.000 1.036 220 T CB 2.939 71.870 68.868 0.104 0.000 1.209 220 T HN -0.113 nan 8.240 nan 0.000 0.484 221 E N 1.115 121.322 120.200 0.011 0.000 2.312 221 E HA 0.780 5.129 4.350 -0.002 0.000 0.267 221 E C -0.992 175.645 176.600 0.062 0.000 0.894 221 E CA -0.662 55.749 56.400 0.018 0.000 0.773 221 E CB 2.032 31.725 29.700 -0.011 0.000 1.241 221 E HN 0.464 nan 8.360 nan 0.000 0.432 222 I N 2.474 123.090 120.570 0.076 0.000 2.534 222 I HA 0.321 4.489 4.170 -0.002 0.000 0.286 222 I C -2.454 173.718 176.117 0.092 0.000 1.094 222 I CA -2.183 59.192 61.300 0.124 0.000 1.055 222 I CB 2.270 40.394 38.000 0.206 0.000 1.225 222 I HN 0.295 nan 8.210 nan 0.000 0.435 223 P HA 0.098 nan 4.420 nan 0.000 0.277 223 P C -0.185 177.147 177.300 0.054 0.000 1.240 223 P CA -0.308 62.828 63.100 0.060 0.000 0.798 223 P CB 1.328 33.068 31.700 0.067 0.000 0.979 224 S N 1.533 117.199 115.700 -0.057 0.000 2.552 224 S HA 0.021 4.489 4.470 -0.002 0.000 0.289 224 S C 0.559 175.129 174.600 -0.050 0.000 1.304 224 S CA -0.303 57.771 58.200 -0.210 0.000 1.063 224 S CB -0.251 62.857 63.200 -0.154 0.000 0.848 224 S HN 0.584 nan 8.310 nan 0.000 0.499 225 W N 3.100 124.412 121.300 0.020 0.000 2.993 225 W HA 0.611 5.269 4.660 -0.002 0.000 0.290 225 W C 1.112 177.638 176.519 0.011 0.000 1.203 225 W CA 0.080 57.432 57.345 0.013 0.000 1.582 225 W CB -0.361 29.104 29.460 0.007 0.000 1.033 225 W HN 0.669 nan 8.180 nan 0.000 0.594 226 A N 0.624 123.430 122.820 -0.024 0.000 2.508 226 A HA 0.590 4.908 4.320 -0.002 0.000 0.250 226 A C 1.770 179.340 177.584 -0.023 0.000 1.208 226 A CA 0.313 52.384 52.037 0.058 0.000 0.960 226 A CB -0.606 18.454 19.000 0.101 0.000 1.099 226 A HN 0.778 nan 8.150 nan 0.000 0.542 227 G N 0.313 109.072 108.800 -0.070 0.000 2.249 227 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.273 227 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.273 227 G C -0.112 174.757 174.900 -0.053 0.000 1.036 227 G CA 0.536 45.607 45.100 -0.048 0.000 0.824 227 G HN 0.743 nan 8.290 nan 0.000 0.504 228 N N -0.094 118.556 118.700 -0.083 0.000 2.710 228 N HA 0.342 5.081 4.740 -0.002 0.000 0.244 228 N C 0.621 176.089 175.510 -0.070 0.000 1.321 228 N CA -0.353 52.658 53.050 -0.065 0.000 0.758 228 N CB -0.312 38.143 38.487 -0.052 0.000 1.284 228 N HN 0.742 nan 8.380 nan 0.000 0.530 229 I N 0.783 121.328 120.570 -0.042 0.000 6.835 229 I HA -0.325 3.844 4.170 -0.002 0.000 0.126 229 I C -0.031 176.113 176.117 0.044 0.000 1.824 229 I CA -0.024 61.283 61.300 0.012 0.000 2.065 229 I CB -0.816 37.128 38.000 -0.094 0.000 3.539 229 I HN 0.369 nan 8.210 nan 0.000 0.178 230 L N 4.927 126.130 121.223 -0.034 0.000 2.678 230 L HA 0.052 4.390 4.340 -0.002 0.000 0.285 230 L C 0.914 177.806 176.870 0.036 0.000 1.233 230 L CA 1.251 55.985 54.840 -0.177 0.000 0.920 230 L CB 0.051 41.916 42.059 -0.324 0.000 1.176 230 L HN 0.534 nan 8.230 nan 0.000 0.495 231 R N 2.329 122.832 120.500 0.005 0.000 2.733 231 R HA 0.751 5.090 4.340 -0.002 0.000 0.272 231 R C -0.910 175.423 176.300 0.055 0.000 1.029 231 R CA -0.653 55.510 56.100 0.105 0.000 0.888 231 R CB 1.427 31.826 30.300 0.164 0.000 1.251 231 R HN 0.521 nan 8.270 nan 0.000 0.464 232 T N -1.571 113.023 114.554 0.067 0.000 2.572 232 T HA 0.169 4.518 4.350 -0.002 0.000 0.274 232 T C 0.270 174.985 174.700 0.025 0.000 0.949 232 T CA -0.352 61.769 62.100 0.035 0.000 1.126 232 T CB 1.444 70.324 68.868 0.020 0.000 1.478 232 T HN 0.639 nan 8.240 nan 0.000 0.492 233 Q N 0.097 119.885 119.800 -0.020 0.000 2.079 233 Q HA -0.013 4.326 4.340 -0.002 0.000 0.200 233 Q C -0.117 175.860 176.000 -0.038 0.000 0.974 233 Q CA 1.408 57.181 55.803 -0.049 0.000 0.840 233 Q CB 0.055 28.732 28.738 -0.101 0.000 0.898 233 Q HN 0.628 nan 8.270 nan 0.000 0.430 234 E N -0.275 119.890 120.200 -0.059 0.000 2.791 234 E HA -0.171 4.178 4.350 -0.002 0.000 0.271 234 E C -0.506 175.938 176.600 -0.260 0.000 1.044 234 E CA 1.145 57.536 56.400 -0.015 0.000 0.814 234 E CB -2.263 27.584 29.700 0.245 0.000 1.400 234 E HN 0.458 nan 8.360 nan 0.000 0.423 235 S N -1.686 113.624 115.700 -0.649 0.000 2.661 235 S HA 0.460 4.929 4.470 -0.002 0.000 0.268 235 S C -0.301 173.813 174.600 -0.809 0.000 1.162 235 S CA -0.657 57.040 58.200 -0.839 0.000 0.817 235 S CB 1.987 65.165 63.200 -0.035 0.000 1.141 235 S HN 0.240 nan 8.310 nan 0.000 0.477 236 E N 0.035 119.967 120.200 -0.446 0.000 2.415 236 E HA 0.399 4.747 4.350 -0.002 0.000 0.262 236 E C 0.485 177.034 176.600 -0.085 0.000 1.038 236 E CA -0.732 55.554 56.400 -0.190 0.000 0.921 236 E CB 0.102 29.836 29.700 0.056 0.000 0.950 236 E HN 0.838 nan 8.360 nan 0.000 0.438 237 c N 1.803 120.365 118.600 -0.062 0.000 2.478 237 c HA 0.811 5.380 4.570 -0.002 0.000 0.379 237 c C 0.120 174.220 174.090 0.015 0.000 1.470 237 c CA -0.924 55.388 56.329 -0.029 0.000 2.066 237 c CB 0.140 42.629 42.510 -0.035 0.000 2.001 237 c HN 0.611 nan 8.230 nan 0.000 0.550 238 V N -0.604 119.302 119.914 -0.013 0.000 2.876 238 V HA 0.594 4.712 4.120 -0.002 0.000 0.312 238 V C -0.399 175.655 176.094 -0.067 0.000 1.085 238 V CA -0.213 62.042 62.300 -0.075 0.000 0.945 238 V CB 1.542 33.303 31.823 -0.103 0.000 1.017 238 V HN 1.193 nan 8.190 nan 0.000 0.428 239 c N 2.745 121.280 118.600 -0.109 0.000 2.634 239 c HA 0.720 5.289 4.570 -0.002 0.000 0.313 239 c C -0.592 173.491 174.090 -0.011 0.000 1.198 239 c CA -0.544 55.772 56.329 -0.021 0.000 1.605 239 c CB 1.281 43.818 42.510 0.045 0.000 2.196 239 c HN 1.016 nan 8.230 nan 0.000 0.486 240 H N 1.532 120.553 119.070 -0.082 0.000 3.018 240 H HA 0.242 4.797 4.556 -0.002 0.000 0.334 240 H C -0.492 174.789 175.328 -0.080 0.000 0.983 240 H CA -0.225 55.787 56.048 -0.060 0.000 1.363 240 H CB 0.659 30.398 29.762 -0.038 0.000 1.668 240 H HN 0.884 nan 8.280 nan 0.000 0.513 241 K N 3.596 123.752 120.400 -0.406 0.000 3.077 241 K HA -0.252 4.066 4.320 -0.002 0.000 0.264 241 K C 0.941 177.186 176.600 -0.592 0.000 1.008 241 K CA 0.966 57.035 56.287 -0.363 0.000 0.740 241 K CB -1.480 30.797 32.500 -0.372 0.000 1.273 241 K HN 1.084 nan 8.250 nan 0.000 0.477 242 G N -1.738 106.558 108.800 -0.840 0.000 2.268 242 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.240 242 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.240 242 G C 0.176 174.796 174.900 -0.466 0.000 1.010 242 G CA -0.042 44.330 45.100 -1.214 0.000 0.618 242 G HN 0.259 nan 8.290 nan 0.000 0.516 243 V N 1.414 121.182 119.914 -0.243 0.000 2.406 243 V HA 0.506 4.625 4.120 -0.002 0.000 0.272 243 V C 0.423 176.539 176.094 0.035 0.000 1.043 243 V CA -0.222 62.047 62.300 -0.051 0.000 0.915 243 V CB 1.299 33.132 31.823 0.017 0.000 0.988 243 V HN 0.499 nan 8.190 nan 0.000 0.466 244 c N 7.409 126.062 118.600 0.088 0.000 2.356 244 c HA 0.480 5.048 4.570 -0.002 0.000 0.324 244 c C -2.486 171.674 174.090 0.117 0.000 1.167 244 c CA -1.504 54.882 56.329 0.096 0.000 1.420 244 c CB 0.865 43.436 42.510 0.102 0.000 2.036 244 c HN 0.617 nan 8.230 nan 0.000 0.435 245 P HA 0.436 nan 4.420 nan 0.000 0.278 245 P C -0.756 176.474 177.300 -0.116 0.000 1.238 245 P CA -0.069 62.902 63.100 -0.215 0.000 0.794 245 P CB 0.842 32.336 31.700 -0.345 0.000 0.955 246 V N 3.436 123.275 119.914 -0.125 0.000 2.638 246 V HA 0.278 4.397 4.120 -0.002 0.000 0.306 246 V C -0.153 175.885 176.094 -0.094 0.000 1.052 246 V CA -0.764 61.520 62.300 -0.027 0.000 0.885 246 V CB 2.437 34.364 31.823 0.172 0.000 0.999 246 V HN 0.200 nan 8.190 nan 0.000 0.424 247 V N 5.916 125.778 119.914 -0.087 0.000 2.439 247 V HA 0.571 4.690 4.120 -0.002 0.000 0.282 247 V C 0.019 176.113 176.094 -0.001 0.000 1.039 247 V CA -0.203 62.046 62.300 -0.085 0.000 0.913 247 V CB 1.369 33.126 31.823 -0.111 0.000 0.983 247 V HN 0.841 nan 8.190 nan 0.000 0.460 248 M N 3.241 122.879 119.600 0.064 0.000 2.572 248 M HA 0.606 5.084 4.480 -0.002 0.000 0.299 248 M C -0.721 175.696 176.300 0.194 0.000 1.205 248 M CA -0.362 55.029 55.300 0.153 0.000 0.876 248 M CB 2.828 35.611 32.600 0.305 0.000 1.728 248 M HN 0.545 nan 8.290 nan 0.000 0.458 249 T N 0.368 114.990 114.554 0.114 0.000 2.912 249 T HA 0.498 4.847 4.350 -0.002 0.000 0.299 249 T C -1.725 172.954 174.700 -0.035 0.000 1.052 249 T CA -0.622 61.533 62.100 0.092 0.000 0.996 249 T CB 1.928 70.793 68.868 -0.005 0.000 1.070 249 T HN 0.589 nan 8.240 nan 0.000 0.465 250 D N 0.537 120.915 120.400 -0.037 0.000 2.936 250 D HA 0.661 5.299 4.640 -0.002 0.000 0.238 250 D C -0.043 176.220 176.300 -0.060 0.000 1.248 250 D CA 0.368 54.220 54.000 -0.246 0.000 0.903 250 D CB 1.662 41.957 40.800 -0.841 0.000 1.544 250 D HN 0.987 nan 8.370 nan 0.000 0.543 251 G N 2.756 111.523 108.800 -0.055 0.000 2.359 251 G HA2 0.084 4.043 3.960 -0.002 0.000 0.303 251 G HA3 0.084 4.043 3.960 -0.002 0.000 0.303 251 G C -3.040 171.854 174.900 -0.010 0.000 1.293 251 G CA -0.993 44.098 45.100 -0.015 0.000 0.964 251 G HN 0.388 nan 8.290 nan 0.000 0.531 252 P HA 0.443 nan 4.420 nan 0.000 0.269 252 P C 0.760 178.067 177.300 0.010 0.000 1.209 252 P CA 0.720 63.792 63.100 -0.046 0.000 0.776 252 P CB 1.192 32.819 31.700 -0.122 0.000 0.876 253 A N 2.910 125.721 122.820 -0.015 0.000 2.119 253 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 253 A C 0.955 178.456 177.584 -0.138 0.000 1.152 253 A CA 1.103 53.146 52.037 0.010 0.000 0.708 253 A CB -0.857 18.147 19.000 0.007 0.000 0.805 253 A HN 0.677 nan 8.150 nan 0.000 0.460 254 N N -1.144 117.430 118.700 -0.209 0.000 2.299 254 N HA 0.183 4.922 4.740 -0.002 0.000 0.246 254 N C -0.416 174.800 175.510 -0.491 0.000 1.254 254 N CA -0.334 52.585 53.050 -0.217 0.000 0.879 254 N CB 0.043 38.477 38.487 -0.088 0.000 1.214 254 N HN 0.291 nan 8.380 nan 0.000 0.510 255 N N 0.145 118.332 118.700 -0.855 0.000 3.339 255 N HA 0.157 4.895 4.740 -0.002 0.000 0.275 255 N C -1.467 173.287 175.510 -1.260 0.000 1.514 255 N CA -0.558 51.567 53.050 -1.542 0.000 0.879 255 N CB 1.720 39.736 38.487 -0.785 0.000 1.557 255 N HN 0.004 nan 8.380 nan 0.000 0.524 256 R N 0.809 120.470 120.500 -1.398 0.000 2.494 256 R HA 0.203 4.542 4.340 -0.002 0.000 0.291 256 R C -0.477 175.717 176.300 -0.177 0.000 0.953 256 R CA 0.626 56.398 56.100 -0.546 0.000 1.098 256 R CB -0.208 29.924 30.300 -0.281 0.000 0.911 256 R HN 0.504 nan 8.270 nan 0.000 0.407 257 A N 3.124 125.950 122.820 0.010 0.000 2.437 257 A HA 0.756 5.075 4.320 -0.002 0.000 0.288 257 A C -1.302 176.316 177.584 0.056 0.000 1.201 257 A CA -0.414 51.639 52.037 0.027 0.000 0.795 257 A CB 1.733 20.761 19.000 0.047 0.000 1.359 257 A HN 0.746 nan 8.150 nan 0.000 0.435 258 A N 0.670 123.561 122.820 0.120 0.000 2.412 258 A HA 0.619 4.938 4.320 -0.002 0.000 0.334 258 A C -0.117 177.642 177.584 0.293 0.000 1.419 258 A CA -0.191 51.972 52.037 0.210 0.000 0.930 258 A CB -0.411 18.792 19.000 0.339 0.000 1.149 258 A HN 0.649 nan 8.150 nan 0.000 0.515 259 T N 3.177 117.811 114.554 0.133 0.000 2.829 259 T HA 0.471 4.820 4.350 -0.002 0.000 0.282 259 T C -0.075 174.639 174.700 0.024 0.000 0.990 259 T CA -0.251 61.910 62.100 0.103 0.000 1.028 259 T CB 0.809 69.672 68.868 -0.010 0.000 0.951 259 T HN 0.652 nan 8.240 nan 0.000 0.460 260 K N 2.285 122.692 120.400 0.013 0.000 2.395 260 K HA 0.620 4.938 4.320 -0.002 0.000 0.247 260 K C -0.981 175.521 176.600 -0.163 0.000 0.973 260 K CA -1.091 55.096 56.287 -0.166 0.000 0.828 260 K CB 1.955 34.205 32.500 -0.416 0.000 1.272 260 K HN 0.318 nan 8.250 nan 0.000 0.439 261 I N 2.905 123.334 120.570 -0.235 0.000 2.378 261 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 261 I C -0.068 175.834 176.117 -0.357 0.000 0.992 261 I CA -0.603 60.491 61.300 -0.345 0.000 1.154 261 I CB 0.926 38.629 38.000 -0.495 0.000 1.315 261 I HN 0.485 nan 8.210 nan 0.000 0.448 262 I N 6.178 126.521 120.570 -0.379 0.000 2.433 262 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 262 I C -1.050 174.709 176.117 -0.597 0.000 1.001 262 I CA -0.841 60.212 61.300 -0.412 0.000 1.119 262 I CB 1.688 39.471 38.000 -0.362 0.000 1.289 262 I HN 0.339 nan 8.210 nan 0.000 0.438 263 Y N 5.392 125.434 120.300 -0.429 0.000 2.335 263 Y HA 0.495 5.044 4.550 -0.002 0.000 0.339 263 Y C -0.389 175.244 175.900 -0.445 0.000 0.987 263 Y CA -0.507 57.414 58.100 -0.299 0.000 1.140 263 Y CB 0.961 39.317 38.460 -0.172 0.000 1.173 263 Y HN 0.286 nan 8.280 nan 0.000 0.486 264 F N 1.981 121.953 119.950 0.037 0.000 2.507 264 F HA 0.611 5.137 4.527 -0.002 0.000 0.327 264 F C -0.105 175.650 175.800 -0.075 0.000 1.068 264 F CA -1.212 56.773 58.000 -0.023 0.000 0.965 264 F CB 1.948 40.923 39.000 -0.041 0.000 1.192 264 F HN 0.197 nan 8.300 nan 0.000 0.476 265 K N 1.438 121.876 120.400 0.063 0.000 2.637 265 K HA 0.279 4.598 4.320 -0.002 0.000 0.248 265 K C -0.765 175.705 176.600 -0.217 0.000 0.971 265 K CA -0.347 55.877 56.287 -0.105 0.000 0.858 265 K CB 0.739 33.172 32.500 -0.112 0.000 1.170 265 K HN 0.730 nan 8.250 nan 0.000 0.443 266 E N 2.630 122.523 120.200 -0.511 0.000 2.360 266 E HA -0.281 4.068 4.350 -0.002 0.000 0.238 266 E C 0.495 176.624 176.600 -0.785 0.000 1.186 266 E CA 0.767 56.416 56.400 -1.251 0.000 0.719 266 E CB -1.408 27.900 29.700 -0.654 0.000 1.236 266 E HN 1.154 nan 8.360 nan 0.000 0.386 267 G N -0.167 108.395 108.800 -0.396 0.000 2.184 267 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.264 267 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.264 267 G C 0.163 175.129 174.900 0.110 0.000 0.975 267 G CA 0.868 45.920 45.100 -0.080 0.000 0.642 267 G HN 0.280 nan 8.290 nan 0.000 0.536 268 K N 0.094 120.544 120.400 0.083 0.000 2.159 268 K HA 0.611 4.930 4.320 -0.002 0.000 0.266 268 K C 0.517 177.172 176.600 0.091 0.000 0.975 268 K CA -0.927 55.416 56.287 0.092 0.000 0.865 268 K CB 1.653 34.157 32.500 0.006 0.000 1.087 268 K HN 0.209 nan 8.250 nan 0.000 0.446 269 I N 4.080 124.662 120.570 0.019 0.000 2.581 269 I HA -0.115 4.054 4.170 -0.002 0.000 0.285 269 I C 1.312 177.353 176.117 -0.126 0.000 1.129 269 I CA 0.105 61.298 61.300 -0.178 0.000 1.397 269 I CB 0.584 38.486 38.000 -0.163 0.000 1.399 269 I HN 0.521 nan 8.210 nan 0.000 0.537 270 Q N 5.423 125.139 119.800 -0.139 0.000 2.302 270 Q HA 0.148 4.487 4.340 -0.002 0.000 0.202 270 Q C 0.380 176.321 176.000 -0.099 0.000 0.936 270 Q CA 0.755 56.502 55.803 -0.094 0.000 0.886 270 Q CB 0.440 29.131 28.738 -0.079 0.000 0.986 270 Q HN 0.626 nan 8.270 nan 0.000 0.487 271 K N -0.352 119.995 120.400 -0.088 0.000 2.610 271 K HA 0.426 4.745 4.320 -0.002 0.000 0.278 271 K C -1.784 174.809 176.600 -0.012 0.000 0.964 271 K CA -0.365 55.885 56.287 -0.061 0.000 0.859 271 K CB 1.321 33.748 32.500 -0.122 0.000 1.434 271 K HN -0.075 nan 8.250 nan 0.000 0.410 272 I N 2.389 122.931 120.570 -0.046 0.000 2.509 272 I HA 0.379 4.548 4.170 -0.002 0.000 0.293 272 I C -0.644 175.450 176.117 -0.039 0.000 1.020 272 I CA -0.675 60.579 61.300 -0.076 0.000 1.088 272 I CB 2.094 39.996 38.000 -0.163 0.000 1.267 272 I HN 0.533 nan 8.210 nan 0.000 0.430 273 E N 4.628 124.818 120.200 -0.017 0.000 2.266 273 E HA 0.366 4.715 4.350 -0.002 0.000 0.268 273 E C -1.232 175.341 176.600 -0.045 0.000 0.879 273 E CA -0.869 55.546 56.400 0.025 0.000 0.762 273 E CB 2.542 32.362 29.700 0.199 0.000 1.199 273 E HN 0.500 nan 8.360 nan 0.000 0.422 274 E N 1.312 121.492 120.200 -0.033 0.000 2.373 274 E HA 0.073 4.422 4.350 -0.002 0.000 0.267 274 E C -0.333 176.314 176.600 0.078 0.000 1.032 274 E CA -0.441 55.936 56.400 -0.038 0.000 0.889 274 E CB 0.749 30.427 29.700 -0.037 0.000 0.984 274 E HN 0.198 nan 8.360 nan 0.000 0.425 275 L N 2.647 123.896 121.223 0.043 0.000 2.540 275 L HA 0.116 4.455 4.340 -0.002 0.000 0.276 275 L C -0.525 176.469 176.870 0.206 0.000 1.212 275 L CA 0.678 55.599 54.840 0.134 0.000 0.893 275 L CB 0.139 42.222 42.059 0.041 0.000 1.138 275 L HN 0.566 nan 8.230 nan 0.000 0.491 276 A N 3.486 126.524 122.820 0.362 0.000 2.346 276 A HA 0.962 5.281 4.320 -0.002 0.000 0.313 276 A C 0.336 177.959 177.584 0.066 0.000 1.140 276 A CA 0.030 52.115 52.037 0.080 0.000 0.826 276 A CB 0.880 19.798 19.000 -0.137 0.000 1.332 276 A HN 1.805 nan 8.150 nan 0.000 0.457 277 G N 0.155 108.969 108.800 0.023 0.000 2.548 277 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.208 277 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.208 277 G C -0.034 174.899 174.900 0.054 0.000 1.308 277 G CA 0.168 45.283 45.100 0.025 0.000 0.924 277 G HN 0.825 nan 8.290 nan 0.000 0.540 278 N N 0.944 119.681 118.700 0.062 0.000 2.299 278 N HA 0.408 5.147 4.740 -0.002 0.000 0.187 278 N C 1.130 176.734 175.510 0.157 0.000 1.099 278 N CA 0.939 54.056 53.050 0.112 0.000 0.867 278 N CB 0.313 38.876 38.487 0.126 0.000 0.974 278 N HN 1.089 nan 8.380 nan 0.000 0.477 279 A N 0.590 123.422 122.820 0.019 0.000 2.477 279 A HA 0.088 4.407 4.320 -0.002 0.000 0.246 279 A C 0.983 178.627 177.584 0.100 0.000 1.078 279 A CA 0.077 52.036 52.037 -0.130 0.000 0.770 279 A CB 0.376 19.223 19.000 -0.255 0.000 1.011 279 A HN 0.248 nan 8.150 nan 0.000 0.494 280 Q N -0.294 119.650 119.800 0.239 0.000 2.396 280 Q HA 0.108 4.446 4.340 -0.002 0.000 0.209 280 Q C -0.423 175.864 176.000 0.477 0.000 0.906 280 Q CA 0.581 56.589 55.803 0.341 0.000 0.927 280 Q CB 0.382 29.298 28.738 0.296 0.000 1.069 280 Q HN 0.888 nan 8.270 nan 0.000 0.523 281 H N -0.638 118.585 119.070 0.256 0.000 3.123 281 H HA 0.331 4.886 4.556 -0.002 0.000 0.346 281 H C -1.859 173.537 175.328 0.113 0.000 1.138 281 H CA -0.612 55.577 56.048 0.235 0.000 1.273 281 H CB 1.005 30.996 29.762 0.382 0.000 1.926 281 H HN -0.120 nan 8.280 nan 0.000 0.524 282 I N 4.226 124.569 120.570 -0.378 0.000 2.466 282 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 282 I C -0.640 175.358 176.117 -0.198 0.000 1.026 282 I CA -0.610 60.572 61.300 -0.197 0.000 1.078 282 I CB 1.597 39.510 38.000 -0.145 0.000 1.249 282 I HN 0.645 nan 8.210 nan 0.000 0.429 283 E N 4.543 124.710 120.200 -0.056 0.000 2.367 283 E HA 0.338 4.687 4.350 -0.002 0.000 0.273 283 E C -0.666 175.920 176.600 -0.024 0.000 0.903 283 E CA -0.691 55.699 56.400 -0.016 0.000 0.764 283 E CB 2.082 31.820 29.700 0.062 0.000 1.252 283 E HN 0.471 nan 8.360 nan 0.000 0.446 284 E N -0.122 120.069 120.200 -0.015 0.000 2.269 284 E HA -0.203 4.145 4.350 -0.002 0.000 0.223 284 E C -0.635 175.936 176.600 -0.048 0.000 1.244 284 E CA 0.187 56.569 56.400 -0.029 0.000 0.713 284 E CB -1.750 27.903 29.700 -0.079 0.000 1.178 284 E HN 0.378 nan 8.360 nan 0.000 0.370 285 c N 1.225 119.797 118.600 -0.047 0.000 2.642 285 c HA 0.135 4.703 4.570 -0.002 0.000 0.420 285 c C 1.239 175.309 174.090 -0.033 0.000 1.349 285 c CA -0.179 56.122 56.329 -0.048 0.000 1.821 285 c CB 0.318 42.789 42.510 -0.064 0.000 2.637 285 c HN 0.352 nan 8.230 nan 0.000 0.605 286 S N 2.125 117.822 115.700 -0.006 0.000 2.438 286 S HA 0.435 4.904 4.470 -0.002 0.000 0.293 286 S C -0.270 174.349 174.600 0.031 0.000 1.141 286 S CA -0.449 57.768 58.200 0.029 0.000 1.080 286 S CB 0.352 63.599 63.200 0.078 0.000 0.978 286 S HN 0.841 nan 8.310 nan 0.000 0.479 287 c N 3.587 122.215 118.600 0.047 0.000 2.561 287 c HA 0.877 5.446 4.570 -0.002 0.000 0.319 287 c C -0.625 173.572 174.090 0.178 0.000 1.198 287 c CA -0.965 55.389 56.329 0.041 0.000 1.665 287 c CB 0.283 42.784 42.510 -0.016 0.000 2.258 287 c HN 0.957 nan 8.230 nan 0.000 0.493 288 Y N -0.524 119.820 120.300 0.074 0.000 2.625 288 Y HA 0.811 5.359 4.550 -0.002 0.000 0.338 288 Y C -0.314 175.716 175.900 0.216 0.000 1.123 288 Y CA -0.943 57.287 58.100 0.218 0.000 1.046 288 Y CB 0.981 39.626 38.460 0.308 0.000 1.299 288 Y HN 0.827 nan 8.280 nan 0.000 0.464 289 G N 0.526 109.562 108.800 0.393 0.000 2.452 289 G HA2 0.813 4.772 3.960 -0.002 0.000 0.324 289 G HA3 0.813 4.772 3.960 -0.002 0.000 0.324 289 G C -1.719 173.479 174.900 0.497 0.000 1.214 289 G CA -0.620 44.601 45.100 0.202 0.000 0.947 289 G HN 1.380 nan 8.290 nan 0.000 0.478 290 A N 0.225 123.264 122.820 0.365 0.000 2.577 290 A HA 0.757 5.075 4.320 -0.002 0.000 0.297 290 A C 0.570 178.297 177.584 0.238 0.000 1.060 290 A CA 0.345 52.654 52.037 0.453 0.000 0.697 290 A CB 0.993 20.301 19.000 0.513 0.000 1.281 290 A HN 2.579 nan 8.150 nan 0.000 0.402 291 G N 0.469 109.385 108.800 0.192 0.000 2.249 291 G HA2 0.193 4.152 3.960 -0.002 0.000 0.273 291 G HA3 0.193 4.152 3.960 -0.002 0.000 0.273 291 G C 1.780 176.709 174.900 0.049 0.000 1.036 291 G CA 1.504 46.662 45.100 0.097 0.000 0.824 291 G HN 2.961 nan 8.290 nan 0.000 0.504 292 G N -3.258 105.561 108.800 0.031 0.000 2.168 292 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.263 292 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.263 292 G C 0.377 175.167 174.900 -0.183 0.000 0.977 292 G CA 0.776 45.787 45.100 -0.148 0.000 0.659 292 G HN 1.690 nan 8.290 nan 0.000 0.533 293 V N 0.980 120.849 119.914 -0.074 0.000 2.680 293 V HA 0.671 4.790 4.120 -0.002 0.000 0.309 293 V C 0.341 176.377 176.094 -0.096 0.000 1.052 293 V CA -0.894 61.360 62.300 -0.076 0.000 0.908 293 V CB 2.025 33.827 31.823 -0.036 0.000 1.001 293 V HN 0.274 nan 8.190 nan 0.000 0.431 294 I N 4.101 124.602 120.570 -0.115 0.000 2.354 294 I HA 0.476 4.644 4.170 -0.002 0.000 0.292 294 I C -0.090 175.899 176.117 -0.212 0.000 0.989 294 I CA -0.522 60.676 61.300 -0.169 0.000 1.188 294 I CB 1.425 39.357 38.000 -0.113 0.000 1.342 294 I HN 0.449 nan 8.210 nan 0.000 0.457 295 K N 5.158 125.329 120.400 -0.382 0.000 2.292 295 K HA 0.609 4.928 4.320 -0.002 0.000 0.257 295 K C -1.501 174.963 176.600 -0.227 0.000 0.940 295 K CA -0.567 55.545 56.287 -0.291 0.000 0.811 295 K CB 2.105 34.414 32.500 -0.319 0.000 1.120 295 K HN 0.551 nan 8.250 nan 0.000 0.428 296 c N 3.785 122.312 118.600 -0.121 0.000 2.340 296 c HA 0.478 5.046 4.570 -0.002 0.000 0.323 296 c C -0.497 173.559 174.090 -0.056 0.000 1.260 296 c CA -0.940 55.340 56.329 -0.081 0.000 1.464 296 c CB -0.271 42.184 42.510 -0.091 0.000 2.156 296 c HN 0.654 nan 8.230 nan 0.000 0.476 297 I N 3.466 124.019 120.570 -0.028 0.000 2.330 297 I HA 0.450 4.619 4.170 -0.002 0.000 0.289 297 I C 0.415 176.512 176.117 -0.033 0.000 1.001 297 I CA 0.491 61.774 61.300 -0.027 0.000 1.193 297 I CB 0.471 38.463 38.000 -0.013 0.000 1.345 297 I HN 0.737 nan 8.210 nan 0.000 0.461 298 c N 4.548 123.118 118.600 -0.049 0.000 2.857 298 c HA 0.669 5.238 4.570 -0.002 0.000 0.397 298 c C 0.287 174.361 174.090 -0.027 0.000 1.558 298 c CA -1.108 55.193 56.329 -0.047 0.000 1.694 298 c CB 1.685 44.157 42.510 -0.064 0.000 2.120 298 c HN 0.706 nan 8.230 nan 0.000 0.475 299 R N 1.414 121.908 120.500 -0.010 0.000 2.320 299 R HA 0.299 4.637 4.340 -0.002 0.000 0.319 299 R C -1.408 174.966 176.300 0.123 0.000 0.969 299 R CA -0.016 56.104 56.100 0.033 0.000 0.857 299 R CB 0.521 30.819 30.300 -0.003 0.000 1.160 299 R HN 0.862 nan 8.270 nan 0.000 0.491 300 D N 3.437 123.936 120.400 0.165 0.000 2.365 300 D HA 0.003 4.641 4.640 -0.002 0.000 0.237 300 D C 0.095 176.561 176.300 0.278 0.000 1.190 300 D CA -0.075 54.104 54.000 0.298 0.000 0.867 300 D CB 1.012 42.000 40.800 0.313 0.000 1.050 300 D HN 0.571 nan 8.370 nan 0.000 0.491 301 N N 3.290 122.196 118.700 0.344 0.000 2.467 301 N HA -0.008 4.731 4.740 -0.002 0.000 0.184 301 N C 0.746 176.268 175.510 0.020 0.000 1.106 301 N CA 0.163 53.286 53.050 0.121 0.000 0.892 301 N CB 0.041 38.604 38.487 0.127 0.000 0.969 301 N HN 0.518 nan 8.380 nan 0.000 0.454 302 W N 0.701 121.829 121.300 -0.286 0.000 2.619 302 W HA 0.237 4.896 4.660 -0.001 0.000 0.309 302 W C 1.391 177.858 176.519 -0.087 0.000 1.126 302 W CA 1.322 58.507 57.345 -0.268 0.000 1.472 302 W CB -0.211 29.067 29.460 -0.302 0.000 1.164 302 W HN -0.151 nan 8.180 nan 0.000 0.503 303 K N -1.388 119.007 120.400 -0.009 0.000 2.424 303 K HA 0.253 4.572 4.320 -0.002 0.000 0.200 303 K C 0.943 177.497 176.600 -0.076 0.000 1.279 303 K CA 0.520 56.696 56.287 -0.185 0.000 0.918 303 K CB 0.243 32.458 32.500 -0.475 0.000 1.287 303 K HN -0.048 nan 8.250 nan 0.000 0.502 304 G N 0.431 109.232 108.800 0.001 0.000 2.353 304 G HA2 0.373 4.332 3.960 -0.002 0.000 0.284 304 G HA3 0.373 4.332 3.960 -0.002 0.000 0.284 304 G C 0.497 175.425 174.900 0.046 0.000 1.172 304 G CA -0.153 44.950 45.100 0.005 0.000 0.854 304 G HN 0.221 nan 8.290 nan 0.000 0.485 305 A N 2.642 125.464 122.820 0.004 0.000 2.169 305 A HA 0.094 4.413 4.320 -0.002 0.000 0.212 305 A C 1.346 178.945 177.584 0.024 0.000 1.153 305 A CA 0.206 52.251 52.037 0.014 0.000 0.756 305 A CB -0.365 18.631 19.000 -0.008 0.000 0.813 305 A HN 0.724 nan 8.150 nan 0.000 0.471 306 N N 0.513 119.231 118.700 0.030 0.000 2.513 306 N HA 0.231 4.969 4.740 -0.002 0.000 0.274 306 N C -0.578 175.055 175.510 0.206 0.000 1.189 306 N CA -0.310 52.788 53.050 0.080 0.000 0.975 306 N CB 0.454 38.970 38.487 0.047 0.000 1.157 306 N HN 0.185 nan 8.380 nan 0.000 0.465 307 R N 0.405 121.002 120.500 0.161 0.000 2.368 307 R HA 0.403 4.742 4.340 -0.002 0.000 0.302 307 R C -2.306 174.022 176.300 0.047 0.000 1.002 307 R CA -1.615 54.547 56.100 0.103 0.000 0.929 307 R CB 1.018 31.328 30.300 0.016 0.000 1.073 307 R HN 0.456 nan 8.270 nan 0.000 0.464 308 P HA 0.056 nan 4.420 nan 0.000 0.271 308 P C -0.922 176.262 177.300 -0.192 0.000 1.218 308 P CA -0.186 62.666 63.100 -0.413 0.000 0.780 308 P CB 0.754 32.208 31.700 -0.410 0.000 0.901 309 V N 4.363 124.175 119.914 -0.170 0.000 2.525 309 V HA 0.379 4.498 4.120 -0.002 0.000 0.299 309 V C -0.033 176.020 176.094 -0.070 0.000 1.034 309 V CA -0.370 61.881 62.300 -0.082 0.000 0.863 309 V CB 1.567 33.371 31.823 -0.032 0.000 0.999 309 V HN 0.382 nan 8.190 nan 0.000 0.423 310 I N 3.555 124.088 120.570 -0.062 0.000 2.354 310 I HA 0.439 4.608 4.170 -0.002 0.000 0.292 310 I C 0.142 176.246 176.117 -0.023 0.000 0.989 310 I CA -0.066 61.214 61.300 -0.033 0.000 1.188 310 I CB 1.975 39.931 38.000 -0.074 0.000 1.342 310 I HN 0.516 nan 8.210 nan 0.000 0.457 311 T N 7.296 121.863 114.554 0.021 0.000 2.756 311 T HA 0.579 4.928 4.350 -0.002 0.000 0.290 311 T C -0.102 174.630 174.700 0.054 0.000 0.985 311 T CA -0.278 61.827 62.100 0.008 0.000 0.955 311 T CB 0.568 69.441 68.868 0.007 0.000 0.930 311 T HN 0.257 nan 8.240 nan 0.000 0.451 312 I N 2.891 123.475 120.570 0.024 0.000 2.404 312 I HA 0.323 4.491 4.170 -0.002 0.000 0.293 312 I C -0.132 176.013 176.117 0.046 0.000 0.992 312 I CA -0.851 60.495 61.300 0.078 0.000 1.149 312 I CB 1.615 39.641 38.000 0.044 0.000 1.315 312 I HN 0.472 nan 8.210 nan 0.000 0.446 313 D N 8.912 129.354 120.400 0.071 0.000 2.443 313 D HA 0.232 4.871 4.640 -0.002 0.000 0.221 313 D C -1.834 174.482 176.300 0.027 0.000 1.097 313 D CA -2.219 51.784 54.000 0.006 0.000 0.865 313 D CB 1.744 42.534 40.800 -0.016 0.000 1.034 313 D HN 0.228 nan 8.370 nan 0.000 0.511 314 P HA 0.025 nan 4.420 nan 0.000 0.245 314 P C 0.689 178.027 177.300 0.064 0.000 1.212 314 P CA 0.493 63.650 63.100 0.095 0.000 0.774 314 P CB 0.744 32.498 31.700 0.090 0.000 0.999 315 E N -0.547 119.663 120.200 0.016 0.000 2.127 315 E HA 0.122 4.470 4.350 -0.002 0.000 0.191 315 E C 1.964 178.531 176.600 -0.055 0.000 0.964 315 E CA 0.758 57.173 56.400 0.025 0.000 0.832 315 E CB -0.163 29.569 29.700 0.053 0.000 0.790 315 E HN 0.213 nan 8.360 nan 0.000 0.465 316 M N -0.219 119.332 119.600 -0.082 0.000 2.514 316 M HA 0.132 4.610 4.480 -0.002 0.000 0.258 316 M C 0.046 176.211 176.300 -0.225 0.000 1.119 316 M CA 0.325 55.555 55.300 -0.118 0.000 1.111 316 M CB 0.291 32.841 32.600 -0.084 0.000 1.390 316 M HN 0.051 nan 8.290 nan 0.000 0.475 317 M N 2.152 121.565 119.600 -0.311 0.000 2.399 317 M HA -0.149 4.330 4.480 -0.002 0.000 0.191 317 M C -0.421 175.570 176.300 -0.515 0.000 0.732 317 M CA 0.619 55.427 55.300 -0.820 0.000 0.512 317 M CB -2.348 29.546 32.600 -1.178 0.000 1.191 317 M HN 0.435 nan 8.290 nan 0.000 0.894 318 T N -2.596 111.916 114.554 -0.071 0.000 2.821 318 T HA 0.888 5.237 4.350 -0.002 0.000 0.306 318 T C -0.761 174.055 174.700 0.194 0.000 1.313 318 T CA -0.775 61.367 62.100 0.069 0.000 1.012 318 T CB 2.934 71.772 68.868 -0.050 0.000 1.298 318 T HN 0.607 nan 8.240 nan 0.000 0.502 319 H N -0.775 118.325 119.070 0.050 0.000 2.966 319 H HA 0.809 5.364 4.556 -0.002 0.000 0.330 319 H C -1.195 174.136 175.328 0.004 0.000 1.292 319 H CA -0.622 55.444 56.048 0.030 0.000 1.127 319 H CB 1.396 31.181 29.762 0.038 0.000 1.863 319 H HN 1.048 nan 8.280 nan 0.000 0.543 320 T N -1.213 113.342 114.554 0.002 0.000 2.887 320 T HA 0.641 4.989 4.350 -0.002 0.000 0.292 320 T C -0.437 174.323 174.700 0.100 0.000 1.087 320 T CA -0.547 61.529 62.100 -0.041 0.000 1.009 320 T CB 1.633 70.480 68.868 -0.034 0.000 1.203 320 T HN 1.002 nan 8.240 nan 0.000 0.518 321 S N -0.136 115.598 115.700 0.055 0.000 2.541 321 S HA 0.833 5.302 4.470 -0.002 0.000 0.271 321 S C -1.036 173.564 174.600 -0.000 0.000 1.133 321 S CA -0.832 57.387 58.200 0.031 0.000 0.876 321 S CB 2.145 65.373 63.200 0.047 0.000 1.105 321 S HN 1.373 nan 8.310 nan 0.000 0.470 322 K N 0.638 121.013 120.400 -0.041 0.000 2.303 322 K HA 0.470 4.789 4.320 -0.002 0.000 0.258 322 K C -1.774 174.757 176.600 -0.116 0.000 0.846 322 K CA -0.978 55.309 56.287 0.000 0.000 0.686 322 K CB 0.268 32.809 32.500 0.067 0.000 1.425 322 K HN 0.550 nan 8.250 nan 0.000 0.345 323 Y N 0.700 121.008 120.300 0.012 0.000 2.487 323 Y HA 0.414 4.963 4.550 -0.002 0.000 0.337 323 Y C 0.254 176.156 175.900 0.003 0.000 1.076 323 Y CA -1.016 57.088 58.100 0.007 0.000 1.115 323 Y CB 1.615 40.074 38.460 -0.001 0.000 1.235 323 Y HN 0.315 nan 8.280 nan 0.000 0.468 324 L N 2.109 123.423 121.223 0.152 0.000 2.640 324 L HA -0.210 4.129 4.340 -0.002 0.000 0.280 324 L C 0.628 177.550 176.870 0.086 0.000 1.229 324 L CA 0.044 54.938 54.840 0.091 0.000 0.919 324 L CB 0.262 42.357 42.059 0.061 0.000 1.168 324 L HN 0.974 nan 8.230 nan 0.000 0.496 325 c N 1.476 120.109 118.600 0.055 0.000 2.446 325 c HA -0.071 4.498 4.570 -0.002 0.000 0.279 325 c C 1.822 175.918 174.090 0.010 0.000 1.366 325 c CA 0.114 56.463 56.329 0.033 0.000 1.763 325 c CB -0.591 41.934 42.510 0.025 0.000 1.929 325 c HN 0.880 nan 8.230 nan 0.000 0.509 326 S N 1.114 116.817 115.700 0.006 0.000 2.568 326 S HA 0.036 4.504 4.470 -0.002 0.000 0.282 326 S C 1.378 175.967 174.600 -0.018 0.000 1.338 326 S CA -0.203 57.991 58.200 -0.011 0.000 1.045 326 S CB 0.458 63.647 63.200 -0.018 0.000 0.873 326 S HN 0.687 nan 8.310 nan 0.000 0.516 327 K N 2.206 122.591 120.400 -0.025 0.000 2.365 327 K HA 0.045 4.363 4.320 -0.002 0.000 0.199 327 K C 0.101 176.681 176.600 -0.033 0.000 1.045 327 K CA 0.528 56.797 56.287 -0.030 0.000 0.962 327 K CB -0.369 32.113 32.500 -0.030 0.000 0.759 327 K HN 0.375 nan 8.250 nan 0.000 0.469 328 V N 3.609 123.502 119.914 -0.035 0.000 2.397 328 V HA 0.104 4.222 4.120 -0.002 0.000 0.262 328 V C 0.160 176.229 176.094 -0.043 0.000 1.047 328 V CA -0.116 62.158 62.300 -0.043 0.000 1.003 328 V CB -0.074 31.718 31.823 -0.051 0.000 1.037 328 V HN 0.206 nan 8.190 nan 0.000 0.480 329 L N 5.096 126.294 121.223 -0.042 0.000 2.326 329 L HA 0.432 4.771 4.340 -0.002 0.000 0.278 329 L C 1.170 178.011 176.870 -0.049 0.000 1.092 329 L CA -0.075 54.743 54.840 -0.036 0.000 0.810 329 L CB 1.496 43.537 42.059 -0.030 0.000 1.153 329 L HN 0.770 nan 8.230 nan 0.000 0.439 330 T N -3.880 110.646 114.554 -0.047 0.000 3.091 330 T HA 0.148 4.497 4.350 -0.002 0.000 0.277 330 T C 0.122 174.791 174.700 -0.052 0.000 0.996 330 T CA -0.501 61.553 62.100 -0.077 0.000 0.897 330 T CB 0.111 68.905 68.868 -0.123 0.000 1.109 330 T HN 0.409 nan 8.240 nan 0.000 0.534 331 D N 1.415 121.806 120.400 -0.016 0.000 2.432 331 D HA 0.495 5.134 4.640 -0.002 0.000 0.258 331 D C -0.643 175.666 176.300 0.016 0.000 1.146 331 D CA -0.073 53.932 54.000 0.009 0.000 1.015 331 D CB 1.964 42.783 40.800 0.032 0.000 1.107 331 D HN 0.073 nan 8.370 nan 0.000 0.529 332 T N 0.592 115.170 114.554 0.040 0.000 2.824 332 T HA 0.514 4.863 4.350 -0.002 0.000 0.282 332 T C -1.083 173.650 174.700 0.056 0.000 0.993 332 T CA -0.366 61.764 62.100 0.051 0.000 0.967 332 T CB 0.873 69.788 68.868 0.080 0.000 0.960 332 T HN 0.378 nan 8.240 nan 0.000 0.441 333 S N 2.203 117.930 115.700 0.046 0.000 3.581 333 S HA -0.077 4.392 4.470 -0.002 0.000 0.763 333 S C -0.217 174.397 174.600 0.024 0.000 0.502 333 S CA -0.187 58.036 58.200 0.038 0.000 1.470 333 S CB -0.430 62.797 63.200 0.044 0.000 0.924 333 S HN 0.988 nan 8.310 nan 0.000 1.062 334 R N 2.165 122.673 120.500 0.013 0.000 2.739 334 R HA 0.842 5.180 4.340 -0.002 0.000 0.271 334 R C -3.285 173.013 176.300 -0.004 0.000 1.010 334 R CA -2.090 54.011 56.100 0.001 0.000 0.897 334 R CB 1.407 31.704 30.300 -0.005 0.000 1.236 334 R HN 0.274 nan 8.270 nan 0.000 0.466 335 P HA 0.142 nan 4.420 nan 0.000 0.293 335 P C -0.872 176.418 177.300 -0.017 0.000 1.304 335 P CA -0.612 62.480 63.100 -0.014 0.000 0.767 335 P CB 0.410 32.097 31.700 -0.021 0.000 1.247 336 N N 0.197 118.887 118.700 -0.017 0.000 2.381 336 N HA 0.021 4.760 4.740 -0.002 0.000 0.241 336 N C -0.153 175.343 175.510 -0.024 0.000 1.279 336 N CA 0.332 53.371 53.050 -0.019 0.000 0.896 336 N CB -0.500 37.977 38.487 -0.017 0.000 1.118 336 N HN 0.331 nan 8.380 nan 0.000 0.438 337 D N 1.715 122.099 120.400 -0.026 0.000 2.450 337 D HA 0.098 4.737 4.640 -0.002 0.000 0.247 337 D C -1.496 174.787 176.300 -0.028 0.000 1.162 337 D CA -0.455 53.528 54.000 -0.029 0.000 0.879 337 D CB 0.144 40.926 40.800 -0.030 0.000 1.163 337 D HN 0.339 nan 8.370 nan 0.000 0.472 338 P HA 0.040 nan 4.420 nan 0.000 0.277 338 P C 0.819 178.102 177.300 -0.029 0.000 1.276 338 P CA -0.245 62.836 63.100 -0.031 0.000 0.788 338 P CB 0.538 32.216 31.700 -0.037 0.000 1.114 339 T N -3.167 111.371 114.554 -0.027 0.000 2.985 339 T HA 0.012 4.361 4.350 -0.002 0.000 0.266 339 T C 0.466 175.150 174.700 -0.026 0.000 1.076 339 T CA 0.539 62.625 62.100 -0.025 0.000 1.135 339 T CB -0.643 68.211 68.868 -0.022 0.000 0.890 339 T HN 0.421 nan 8.240 nan 0.000 0.480 340 N N 0.093 118.775 118.700 -0.029 0.000 2.225 340 N HA 0.614 5.353 4.740 -0.002 0.000 0.298 340 N C 0.018 175.507 175.510 -0.035 0.000 1.076 340 N CA -0.678 52.354 53.050 -0.029 0.000 0.792 340 N CB 1.924 40.395 38.487 -0.028 0.000 1.498 340 N HN 0.305 nan 8.380 nan 0.000 0.474 341 G N 0.048 108.829 108.800 -0.032 0.000 2.516 341 G HA2 0.254 4.213 3.960 -0.002 0.000 0.276 341 G HA3 0.254 4.213 3.960 -0.002 0.000 0.276 341 G C -0.729 174.144 174.900 -0.046 0.000 1.390 341 G CA -0.273 44.804 45.100 -0.038 0.000 1.050 341 G HN 0.649 nan 8.290 nan 0.000 0.519 342 N N -2.334 116.333 118.700 -0.055 0.000 2.549 342 N HA 0.207 4.946 4.740 -0.002 0.000 0.290 342 N C 0.506 175.993 175.510 -0.040 0.000 1.122 342 N CA -0.776 52.233 53.050 -0.070 0.000 0.885 342 N CB 1.153 39.560 38.487 -0.132 0.000 1.455 342 N HN 0.305 nan 8.380 nan 0.000 0.521 343 c N 1.092 119.696 118.600 0.006 0.000 2.446 343 c HA 0.046 4.614 4.570 -0.002 0.000 0.279 343 c C 0.953 175.117 174.090 0.124 0.000 1.366 343 c CA 0.453 56.823 56.329 0.069 0.000 1.763 343 c CB -0.475 42.064 42.510 0.049 0.000 1.929 343 c HN 0.726 nan 8.230 nan 0.000 0.509 344 D N -0.100 120.332 120.400 0.054 0.000 2.535 344 D HA 0.430 5.069 4.640 -0.002 0.000 0.229 344 D C 0.121 176.439 176.300 0.031 0.000 1.238 344 D CA 0.437 54.495 54.000 0.097 0.000 0.824 344 D CB 0.749 41.581 40.800 0.052 0.000 1.045 344 D HN 0.473 nan 8.370 nan 0.000 0.500 345 A N 1.530 124.237 122.820 -0.189 0.000 2.608 345 A HA 0.559 4.878 4.320 -0.002 0.000 0.292 345 A C -2.901 174.179 177.584 -0.839 0.000 1.066 345 A CA -1.117 50.706 52.037 -0.357 0.000 0.676 345 A CB 1.813 20.695 19.000 -0.196 0.000 1.277 345 A HN -0.232 nan 8.150 nan 0.000 0.413 346 P HA 0.446 nan 4.420 nan 0.000 0.275 346 P C -0.806 176.259 177.300 -0.392 0.000 1.228 346 P CA 0.156 62.828 63.100 -0.714 0.000 0.786 346 P CB 0.638 32.122 31.700 -0.361 0.000 0.927 347 I N 2.404 122.802 120.570 -0.286 0.000 2.321 347 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 347 I C 1.326 177.366 176.117 -0.129 0.000 0.998 347 I CA -0.389 60.805 61.300 -0.176 0.000 1.227 347 I CB 1.456 39.378 38.000 -0.131 0.000 1.368 347 I HN 0.347 nan 8.210 nan 0.000 0.466 348 T N 2.366 116.850 114.554 -0.118 0.000 2.824 348 T HA 0.826 5.175 4.350 -0.002 0.000 0.277 348 T C 0.353 175.016 174.700 -0.062 0.000 0.975 348 T CA -0.124 61.920 62.100 -0.094 0.000 0.966 348 T CB 1.790 70.597 68.868 -0.102 0.000 1.054 348 T HN 1.073 nan 8.240 nan 0.000 0.533 349 G N -1.405 107.369 108.800 -0.044 0.000 2.462 349 G HA2 0.489 4.448 3.960 -0.002 0.000 0.685 349 G HA3 0.489 4.448 3.960 -0.002 0.000 0.685 349 G C 0.021 174.913 174.900 -0.014 0.000 1.295 349 G CA -0.139 44.944 45.100 -0.028 0.000 0.941 349 G HN 2.624 nan 8.290 nan 0.000 0.554 350 G N -1.916 106.881 108.800 -0.007 0.000 2.690 350 G HA2 0.517 4.476 3.960 -0.002 0.000 0.686 350 G HA3 0.517 4.476 3.960 -0.002 0.000 0.686 350 G C -0.055 174.851 174.900 0.011 0.000 1.277 350 G CA 1.069 46.172 45.100 0.004 0.000 0.799 350 G HN 2.759 nan 8.290 nan 0.000 0.613 351 S N 0.862 116.572 115.700 0.017 0.000 2.543 351 S HA 0.836 5.304 4.470 -0.002 0.000 0.274 351 S C -2.532 172.086 174.600 0.029 0.000 1.149 351 S CA 0.015 58.227 58.200 0.021 0.000 0.866 351 S CB 2.537 65.746 63.200 0.015 0.000 1.111 351 S HN 0.884 nan 8.310 nan 0.000 0.457 352 P HA 0.421 nan 4.420 nan 0.000 0.272 352 P C -0.953 176.366 177.300 0.032 0.000 1.408 352 P CA 0.031 63.147 63.100 0.028 0.000 0.996 352 P CB 0.021 31.736 31.700 0.024 0.000 1.481 353 D N 1.097 121.521 120.400 0.040 0.000 2.350 353 D HA 0.218 4.857 4.640 -0.002 0.000 0.245 353 D C -1.676 174.655 176.300 0.051 0.000 1.036 353 D CA -1.606 52.423 54.000 0.048 0.000 0.848 353 D CB 2.399 43.235 40.800 0.060 0.000 1.307 353 D HN -0.014 nan 8.370 nan 0.000 0.469 354 P HA 0.086 nan 4.420 nan 0.000 0.231 354 P C 0.375 177.716 177.300 0.068 0.000 1.168 354 P CA 0.453 63.587 63.100 0.058 0.000 0.779 354 P CB 0.983 32.717 31.700 0.056 0.000 0.844 355 G N -1.689 107.157 108.800 0.076 0.000 2.313 355 G HA2 0.388 4.346 3.960 -0.002 0.000 0.296 355 G HA3 0.388 4.346 3.960 -0.002 0.000 0.296 355 G C -2.369 172.582 174.900 0.085 0.000 1.356 355 G CA -0.262 44.883 45.100 0.075 0.000 0.833 355 G HN 0.059 nan 8.290 nan 0.000 0.552 356 V N -0.402 119.541 119.914 0.048 0.000 3.087 356 V HA 0.767 4.885 4.120 -0.002 0.000 0.306 356 V C -0.296 175.689 176.094 -0.181 0.000 1.187 356 V CA -0.987 61.322 62.300 0.015 0.000 0.999 356 V CB 2.001 33.903 31.823 0.132 0.000 1.049 356 V HN 1.047 nan 8.190 nan 0.000 0.431 357 K N 2.707 122.736 120.400 -0.618 0.000 2.412 357 K HA 0.586 4.905 4.320 -0.002 0.000 0.281 357 K C 0.012 176.511 176.600 -0.168 0.000 1.027 357 K CA 0.838 56.807 56.287 -0.530 0.000 0.989 357 K CB 0.677 32.613 32.500 -0.940 0.000 0.935 357 K HN 1.012 nan 8.250 nan 0.000 0.475 358 G N 2.519 111.295 108.800 -0.040 0.000 2.870 358 G HA2 0.683 4.642 3.960 -0.002 0.000 0.299 358 G HA3 0.683 4.642 3.960 -0.002 0.000 0.299 358 G C -1.556 173.424 174.900 0.133 0.000 1.324 358 G CA -0.792 44.360 45.100 0.087 0.000 0.808 358 G HN 0.656 nan 8.290 nan 0.000 0.535 359 F N -2.473 117.430 119.950 -0.079 0.000 2.817 359 F HA 0.918 5.444 4.527 -0.002 0.000 0.317 359 F C -0.647 175.076 175.800 -0.128 0.000 1.168 359 F CA -1.127 56.790 58.000 -0.138 0.000 0.911 359 F CB 1.288 40.166 39.000 -0.204 0.000 1.337 359 F HN 1.416 nan 8.300 nan 0.000 0.464 360 A N 0.657 123.307 122.820 -0.283 0.000 2.608 360 A HA 0.748 5.067 4.320 -0.002 0.000 0.292 360 A C -2.491 175.016 177.584 -0.129 0.000 1.066 360 A CA -0.683 51.200 52.037 -0.256 0.000 0.676 360 A CB 0.947 19.871 19.000 -0.127 0.000 1.277 360 A HN 0.747 nan 8.150 nan 0.000 0.413 361 F N 0.583 120.640 119.950 0.177 0.000 2.444 361 F HA 0.632 5.158 4.527 -0.002 0.000 0.342 361 F C -0.127 175.802 175.800 0.213 0.000 1.121 361 F CA -0.361 57.706 58.000 0.111 0.000 0.997 361 F CB 1.908 40.930 39.000 0.036 0.000 1.130 361 F HN 0.361 nan 8.300 nan 0.000 0.454 362 L N 3.624 125.120 121.223 0.454 0.000 2.316 362 L HA 0.443 4.781 4.340 -0.002 0.000 0.280 362 L C -0.986 176.070 176.870 0.310 0.000 1.006 362 L CA -0.339 54.691 54.840 0.316 0.000 0.836 362 L CB 1.481 43.684 42.059 0.241 0.000 1.221 362 L HN 0.512 nan 8.230 nan 0.000 0.418 363 D N 2.781 123.320 120.400 0.232 0.000 3.118 363 D HA 0.407 5.045 4.640 -0.002 0.000 0.286 363 D C 0.656 177.030 176.300 0.123 0.000 1.255 363 D CA 0.686 54.801 54.000 0.191 0.000 0.748 363 D CB 0.663 41.592 40.800 0.216 0.000 1.332 363 D HN 0.674 nan 8.370 nan 0.000 0.575 364 G N 1.697 110.554 108.800 0.095 0.000 2.591 364 G HA2 -0.391 3.567 3.960 -0.002 0.000 0.298 364 G HA3 -0.391 3.567 3.960 -0.002 0.000 0.298 364 G C 1.045 175.968 174.900 0.037 0.000 1.195 364 G CA 0.524 45.659 45.100 0.058 0.000 0.989 364 G HN 0.386 nan 8.290 nan 0.000 0.551 365 E N 0.925 121.138 120.200 0.022 0.000 2.150 365 E HA -0.089 4.259 4.350 -0.002 0.000 0.193 365 E C 1.757 178.350 176.600 -0.013 0.000 0.985 365 E CA 1.059 57.455 56.400 -0.007 0.000 0.814 365 E CB -0.267 29.428 29.700 -0.008 0.000 0.752 365 E HN 0.426 nan 8.360 nan 0.000 0.466 366 N N 1.403 120.127 118.700 0.040 0.000 3.111 366 N HA -0.016 4.723 4.740 -0.002 0.000 0.302 366 N C -1.288 174.317 175.510 0.158 0.000 1.317 366 N CA 0.029 53.135 53.050 0.093 0.000 1.151 366 N CB -0.005 38.550 38.487 0.113 0.000 1.456 366 N HN -0.178 nan 8.380 nan 0.000 0.547 367 S N 0.360 116.094 115.700 0.057 0.000 2.472 367 S HA 0.516 4.985 4.470 -0.002 0.000 0.303 367 S C -1.121 173.503 174.600 0.039 0.000 1.099 367 S CA -0.564 57.717 58.200 0.135 0.000 1.077 367 S CB 0.857 64.108 63.200 0.086 0.000 1.031 367 S HN 0.320 nan 8.310 nan 0.000 0.487 368 W N 2.476 123.895 121.300 0.199 0.000 2.839 368 W HA 0.613 5.272 4.660 -0.001 0.000 0.334 368 W C -1.167 175.384 176.519 0.053 0.000 1.064 368 W CA -0.611 56.850 57.345 0.192 0.000 1.236 368 W CB 0.971 30.677 29.460 0.409 0.000 1.405 368 W HN 0.323 nan 8.180 nan 0.000 0.478 369 L N 3.329 124.643 121.223 0.152 0.000 2.333 369 L HA 0.797 5.136 4.340 -0.002 0.000 0.280 369 L C 0.702 177.414 176.870 -0.263 0.000 1.004 369 L CA -0.944 53.824 54.840 -0.121 0.000 0.820 369 L CB 1.228 43.222 42.059 -0.108 0.000 1.247 369 L HN 0.573 nan 8.230 nan 0.000 0.416 370 G N 2.526 110.938 108.800 -0.646 0.000 2.425 370 G HA2 0.781 4.740 3.960 -0.002 0.000 0.302 370 G HA3 0.781 4.740 3.960 -0.002 0.000 0.302 370 G C -0.696 173.889 174.900 -0.525 0.000 1.159 370 G CA -0.423 44.314 45.100 -0.605 0.000 0.865 370 G HN 0.816 nan 8.290 nan 0.000 0.515 371 R N -1.132 118.878 120.500 -0.816 0.000 2.728 371 R HA 0.527 4.866 4.340 -0.002 0.000 0.274 371 R C -0.436 175.358 176.300 -0.843 0.000 1.032 371 R CA -0.757 54.980 56.100 -0.605 0.000 0.866 371 R CB 0.247 30.363 30.300 -0.307 0.000 1.263 371 R HN 0.685 nan 8.270 nan 0.000 0.475 372 T N -0.936 113.411 114.554 -0.345 0.000 2.898 372 T HA 0.276 4.624 4.350 -0.002 0.000 0.301 372 T C 1.386 176.006 174.700 -0.132 0.000 1.049 372 T CA -0.653 61.359 62.100 -0.147 0.000 1.095 372 T CB 0.558 69.471 68.868 0.076 0.000 0.976 372 T HN 0.540 nan 8.240 nan 0.000 0.539 373 I N 0.984 121.518 120.570 -0.060 0.000 2.233 373 I HA -0.036 4.133 4.170 -0.002 0.000 0.243 373 I C 2.002 178.106 176.117 -0.022 0.000 1.093 373 I CA 0.655 61.928 61.300 -0.045 0.000 1.380 373 I CB -0.334 37.656 38.000 -0.017 0.000 1.067 373 I HN 0.722 nan 8.210 nan 0.000 0.413 374 S N 0.781 116.485 115.700 0.007 0.000 2.562 374 S HA 0.015 4.483 4.470 -0.002 0.000 0.281 374 S C 0.993 175.607 174.600 0.022 0.000 1.333 374 S CA -0.178 58.035 58.200 0.021 0.000 1.052 374 S CB 0.760 63.990 63.200 0.051 0.000 0.884 374 S HN 0.150 nan 8.310 nan 0.000 0.506 375 K N 2.193 122.603 120.400 0.017 0.000 2.305 375 K HA 0.030 4.349 4.320 -0.002 0.000 0.199 375 K C 0.777 177.395 176.600 0.031 0.000 1.047 375 K CA 0.930 57.225 56.287 0.014 0.000 0.976 375 K CB 0.097 32.599 32.500 0.004 0.000 0.765 375 K HN 0.581 nan 8.250 nan 0.000 0.474 376 D N -0.106 120.321 120.400 0.045 0.000 2.259 376 D HA 0.044 4.683 4.640 -0.002 0.000 0.216 376 D C 0.368 176.718 176.300 0.083 0.000 0.961 376 D CA 0.702 54.736 54.000 0.057 0.000 0.878 376 D CB 0.392 41.225 40.800 0.056 0.000 1.009 376 D HN -0.114 nan 8.370 nan 0.000 0.490 377 S N -0.560 115.208 115.700 0.115 0.000 2.634 377 S HA 0.440 4.909 4.470 -0.002 0.000 0.296 377 S C -0.074 174.650 174.600 0.206 0.000 1.104 377 S CA -0.810 57.492 58.200 0.170 0.000 0.920 377 S CB 2.239 65.588 63.200 0.249 0.000 1.111 377 S HN -0.050 nan 8.310 nan 0.000 0.493 378 R N 1.980 122.630 120.500 0.250 0.000 4.113 378 R HA 0.182 4.521 4.340 -0.002 0.000 0.179 378 R C -0.162 176.385 176.300 0.412 0.000 1.781 378 R CA -0.118 56.160 56.100 0.297 0.000 1.402 378 R CB -0.707 29.754 30.300 0.270 0.000 1.375 378 R HN 0.551 nan 8.270 nan 0.000 0.786 379 S N -0.718 115.165 115.700 0.305 0.000 2.536 379 S HA 0.796 5.265 4.470 -0.002 0.000 0.287 379 S C 0.175 174.848 174.600 0.121 0.000 1.101 379 S CA -0.389 57.937 58.200 0.209 0.000 0.950 379 S CB 2.330 65.538 63.200 0.014 0.000 1.056 379 S HN 0.595 nan 8.310 nan 0.000 0.481 380 G N 0.580 109.443 108.800 0.105 0.000 2.846 380 G HA2 0.086 4.045 3.960 -0.002 0.000 0.660 380 G HA3 0.086 4.045 3.960 -0.002 0.000 0.660 380 G C -1.240 173.790 174.900 0.216 0.000 1.464 380 G CA -0.275 44.892 45.100 0.112 0.000 0.891 380 G HN 1.713 nan 8.290 nan 0.000 0.552 381 Y N 0.481 120.845 120.300 0.107 0.000 2.424 381 Y HA 0.532 5.081 4.550 -0.002 0.000 0.323 381 Y C -0.424 175.541 175.900 0.108 0.000 1.174 381 Y CA -0.154 58.016 58.100 0.116 0.000 1.060 381 Y CB 1.505 40.068 38.460 0.171 0.000 1.314 381 Y HN 1.052 nan 8.280 nan 0.000 0.439 382 E N 5.340 125.382 120.200 -0.263 0.000 2.367 382 E HA 0.592 4.941 4.350 -0.002 0.000 0.273 382 E C -1.651 174.890 176.600 -0.097 0.000 0.903 382 E CA -1.287 55.083 56.400 -0.049 0.000 0.764 382 E CB 2.481 32.150 29.700 -0.052 0.000 1.252 382 E HN 0.367 nan 8.360 nan 0.000 0.446 383 M N 2.671 122.323 119.600 0.087 0.000 2.294 383 M HA 0.428 4.907 4.480 -0.002 0.000 0.335 383 M C -0.994 175.512 176.300 0.343 0.000 1.079 383 M CA -0.730 54.652 55.300 0.136 0.000 0.982 383 M CB 1.001 33.630 32.600 0.048 0.000 1.651 383 M HN 0.595 nan 8.290 nan 0.000 0.437 384 L N 2.828 124.211 121.223 0.267 0.000 2.349 384 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 384 L C 0.150 176.986 176.870 -0.056 0.000 0.996 384 L CA -0.658 54.247 54.840 0.109 0.000 0.825 384 L CB 1.820 43.872 42.059 -0.011 0.000 1.243 384 L HN 0.619 nan 8.230 nan 0.000 0.412 385 K N 3.027 123.104 120.400 -0.539 0.000 2.316 385 K HA 0.440 4.758 4.320 -0.002 0.000 0.289 385 K C -1.069 175.245 176.600 -0.477 0.000 1.070 385 K CA -0.316 55.337 56.287 -1.056 0.000 0.928 385 K CB 0.886 32.395 32.500 -1.651 0.000 1.039 385 K HN 0.399 nan 8.250 nan 0.000 0.480 386 V N 7.730 127.448 119.914 -0.327 0.000 2.380 386 V HA 0.220 4.339 4.120 -0.002 0.000 0.272 386 V C -2.348 173.668 176.094 -0.129 0.000 1.011 386 V CA -2.043 60.152 62.300 -0.176 0.000 0.826 386 V CB 1.075 32.835 31.823 -0.105 0.000 1.040 386 V HN 0.812 nan 8.190 nan 0.000 0.441 387 P HA 0.084 nan 4.420 nan 0.000 0.260 387 P C 0.503 177.779 177.300 -0.040 0.000 1.185 387 P CA 0.676 63.730 63.100 -0.077 0.000 0.763 387 P CB 0.103 31.759 31.700 -0.073 0.000 0.776 388 N N 1.358 120.050 118.700 -0.013 0.000 2.776 388 N HA -0.239 4.499 4.740 -0.002 0.000 0.250 388 N C 0.969 176.482 175.510 0.005 0.000 1.112 388 N CA 0.989 54.042 53.050 0.004 0.000 0.733 388 N CB -1.610 36.877 38.487 0.001 0.000 1.097 388 N HN 0.510 nan 8.380 nan 0.000 0.558 389 A N 0.653 123.476 122.820 0.004 0.000 1.986 389 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 389 A C 2.040 179.638 177.584 0.024 0.000 1.171 389 A CA 2.004 54.045 52.037 0.006 0.000 0.640 389 A CB -0.352 18.650 19.000 0.002 0.000 0.811 389 A HN 0.540 nan 8.150 nan 0.000 0.451 390 E N -0.900 119.324 120.200 0.040 0.000 2.347 390 E HA -0.119 4.230 4.350 -0.002 0.000 0.196 390 E C 1.565 178.188 176.600 0.038 0.000 1.008 390 E CA 1.501 57.929 56.400 0.048 0.000 0.852 390 E CB 0.072 29.810 29.700 0.065 0.000 0.783 390 E HN 0.798 nan 8.360 nan 0.000 0.505 391 T N -3.319 111.252 114.554 0.029 0.000 2.992 391 T HA 0.050 4.398 4.350 -0.002 0.000 0.255 391 T C 0.121 174.830 174.700 0.014 0.000 0.938 391 T CA -0.342 61.771 62.100 0.023 0.000 0.895 391 T CB 0.335 69.216 68.868 0.022 0.000 1.221 391 T HN -0.075 nan 8.240 nan 0.000 0.512 392 D N 1.862 122.267 120.400 0.008 0.000 2.344 392 D HA 0.321 4.960 4.640 -0.002 0.000 0.239 392 D C 1.368 177.666 176.300 -0.004 0.000 1.064 392 D CA -1.177 52.823 54.000 0.000 0.000 0.829 392 D CB 1.280 42.077 40.800 -0.004 0.000 1.129 392 D HN 0.409 nan 8.370 nan 0.000 0.506 393 I N 0.535 121.101 120.570 -0.006 0.000 3.001 393 I HA -0.079 4.089 4.170 -0.002 0.000 0.268 393 I C 0.855 176.962 176.117 -0.017 0.000 1.267 393 I CA 0.732 62.026 61.300 -0.011 0.000 1.472 393 I CB -0.024 37.967 38.000 -0.014 0.000 1.089 393 I HN 0.310 nan 8.210 nan 0.000 0.468 394 Q N 1.781 121.571 119.800 -0.016 0.000 2.319 394 Q HA 0.138 4.477 4.340 -0.002 0.000 0.202 394 Q C 0.629 176.615 176.000 -0.023 0.000 0.896 394 Q CA 0.091 55.882 55.803 -0.020 0.000 0.942 394 Q CB 0.412 29.140 28.738 -0.018 0.000 1.083 394 Q HN 0.658 nan 8.270 nan 0.000 0.510 395 S N 0.200 115.886 115.700 -0.023 0.000 2.525 395 S HA 0.377 4.846 4.470 -0.002 0.000 0.285 395 S C 0.350 174.927 174.600 -0.038 0.000 1.283 395 S CA -0.217 57.965 58.200 -0.030 0.000 1.072 395 S CB 1.185 64.368 63.200 -0.029 0.000 0.867 395 S HN 0.256 nan 8.310 nan 0.000 0.492 396 G N 1.863 110.636 108.800 -0.045 0.000 2.788 396 G HA2 0.715 4.673 3.960 -0.002 0.000 0.293 396 G HA3 0.715 4.673 3.960 -0.002 0.000 0.293 396 G C -3.327 171.531 174.900 -0.069 0.000 1.305 396 G CA -2.153 42.917 45.100 -0.050 0.000 1.005 396 G HN 0.556 nan 8.290 nan 0.000 0.496 397 P HA 0.275 nan 4.420 nan 0.000 0.279 397 P C 0.717 177.963 177.300 -0.090 0.000 1.239 397 P CA -0.367 62.676 63.100 -0.095 0.000 0.789 397 P CB 1.067 32.724 31.700 -0.071 0.000 0.933 398 I N -0.494 119.998 120.570 -0.129 0.000 4.057 398 I HA 0.296 4.465 4.170 -0.002 0.000 0.334 398 I C 0.008 176.073 176.117 -0.087 0.000 1.308 398 I CA -0.071 61.169 61.300 -0.100 0.000 1.125 398 I CB 0.272 38.207 38.000 -0.108 0.000 1.034 398 I HN 0.271 nan 8.210 nan 0.000 0.401 399 S N 1.420 117.052 115.700 -0.114 0.000 2.567 399 S HA 0.485 4.953 4.470 -0.002 0.000 0.270 399 S C -1.417 173.201 174.600 0.031 0.000 1.152 399 S CA -0.874 57.310 58.200 -0.027 0.000 0.835 399 S CB 1.686 64.883 63.200 -0.005 0.000 1.115 399 S HN 0.520 nan 8.310 nan 0.000 0.459 400 N N 0.555 119.353 118.700 0.164 0.000 2.329 400 N HA 0.454 5.193 4.740 -0.002 0.000 0.282 400 N C -1.746 173.962 175.510 0.330 0.000 1.198 400 N CA -0.610 52.584 53.050 0.240 0.000 0.790 400 N CB 2.290 40.858 38.487 0.135 0.000 1.579 400 N HN 0.853 nan 8.380 nan 0.000 0.475 401 Q N 1.449 121.475 119.800 0.377 0.000 2.285 401 Q HA 0.341 4.679 4.340 -0.002 0.000 0.269 401 Q C -1.675 174.498 176.000 0.289 0.000 1.030 401 Q CA -0.737 55.278 55.803 0.353 0.000 0.788 401 Q CB 2.296 31.316 28.738 0.470 0.000 1.266 401 Q HN 0.506 nan 8.270 nan 0.000 0.438 402 V N 6.038 126.101 119.914 0.248 0.000 2.455 402 V HA 0.059 4.178 4.120 -0.002 0.000 0.273 402 V C 0.811 177.088 176.094 0.305 0.000 1.045 402 V CA 0.023 62.460 62.300 0.228 0.000 0.976 402 V CB 0.886 32.812 31.823 0.171 0.000 0.993 402 V HN 0.816 nan 8.190 nan 0.000 0.475 403 I N 5.213 125.997 120.570 0.356 0.000 2.927 403 I HA 0.158 4.326 4.170 -0.002 0.000 0.268 403 I C 0.566 176.921 176.117 0.398 0.000 1.153 403 I CA 1.106 62.677 61.300 0.452 0.000 1.459 403 I CB 0.085 38.409 38.000 0.540 0.000 1.149 403 I HN 0.321 nan 8.210 nan 0.000 0.443 404 V N 3.016 123.132 119.914 0.337 0.000 2.623 404 V HA 0.265 4.384 4.120 -0.002 0.000 0.304 404 V C -0.514 175.685 176.094 0.174 0.000 1.054 404 V CA -1.216 61.246 62.300 0.271 0.000 0.882 404 V CB 1.885 33.889 31.823 0.301 0.000 1.002 404 V HN 0.381 nan 8.190 nan 0.000 0.424 405 N N 2.738 121.498 118.700 0.100 0.000 2.371 405 N HA 0.010 4.748 4.740 -0.002 0.000 0.243 405 N C 0.643 176.135 175.510 -0.030 0.000 1.287 405 N CA -0.140 52.924 53.050 0.023 0.000 0.911 405 N CB 0.258 38.728 38.487 -0.028 0.000 1.142 405 N HN 0.675 nan 8.380 nan 0.000 0.451 406 N N -0.817 117.854 118.700 -0.049 0.000 2.515 406 N HA -0.071 4.668 4.740 -0.002 0.000 0.191 406 N C -0.071 175.337 175.510 -0.170 0.000 1.182 406 N CA 0.089 53.091 53.050 -0.080 0.000 0.879 406 N CB 0.146 38.603 38.487 -0.049 0.000 0.984 406 N HN 0.504 nan 8.380 nan 0.000 0.453 407 Q N -0.265 119.412 119.800 -0.205 0.000 2.319 407 Q HA 0.218 4.557 4.340 -0.002 0.000 0.202 407 Q C -0.769 174.977 176.000 -0.422 0.000 0.896 407 Q CA 0.204 55.834 55.803 -0.288 0.000 0.942 407 Q CB 0.629 29.230 28.738 -0.228 0.000 1.083 407 Q HN 0.239 nan 8.270 nan 0.000 0.510 408 N N -1.045 117.427 118.700 -0.380 0.000 2.292 408 N HA 0.450 5.189 4.740 -0.002 0.000 0.303 408 N C -1.450 173.874 175.510 -0.310 0.000 1.140 408 N CA -0.727 52.099 53.050 -0.375 0.000 0.788 408 N CB 1.071 39.470 38.487 -0.147 0.000 1.361 408 N HN 0.056 nan 8.380 nan 0.000 0.489 409 W N 0.804 122.156 121.300 0.087 0.000 2.261 409 W HA 0.385 5.044 4.660 -0.002 0.000 0.323 409 W C 0.887 177.492 176.519 0.143 0.000 1.243 409 W CA -0.330 57.076 57.345 0.101 0.000 1.210 409 W CB 0.800 30.309 29.460 0.081 0.000 1.149 409 W HN 0.539 nan 8.180 nan 0.000 0.562 410 S N 1.391 117.358 115.700 0.446 0.000 3.565 410 S HA 0.982 5.451 4.470 -0.002 0.000 0.242 410 S C 0.146 174.945 174.600 0.332 0.000 1.023 410 S CA -0.150 58.266 58.200 0.360 0.000 1.300 410 S CB 1.393 64.824 63.200 0.386 0.000 1.198 410 S HN 0.924 nan 8.310 nan 0.000 0.697 411 G N -0.703 108.297 108.800 0.333 0.000 2.512 411 G HA2 0.335 4.294 3.960 -0.002 0.000 0.181 411 G HA3 0.335 4.294 3.960 -0.002 0.000 0.181 411 G C -1.710 173.451 174.900 0.434 0.000 1.173 411 G CA -0.762 44.539 45.100 0.335 0.000 0.988 411 G HN 0.534 nan 8.290 nan 0.000 0.485 412 Y N 1.516 121.938 120.300 0.202 0.000 2.511 412 Y HA 0.483 5.032 4.550 -0.002 0.000 0.347 412 Y C 1.280 177.266 175.900 0.143 0.000 1.257 412 Y CA -0.133 58.089 58.100 0.204 0.000 1.469 412 Y CB 0.957 39.567 38.460 0.249 0.000 1.353 412 Y HN 0.794 nan 8.280 nan 0.000 0.617 413 S N -0.101 115.687 115.700 0.148 0.000 2.541 413 S HA 0.924 5.392 4.470 -0.002 0.000 0.271 413 S C -0.536 173.850 174.600 -0.358 0.000 1.133 413 S CA -0.395 57.666 58.200 -0.232 0.000 0.876 413 S CB 2.093 65.282 63.200 -0.017 0.000 1.105 413 S HN 1.011 nan 8.310 nan 0.000 0.470 414 G N -0.138 107.998 108.800 -1.107 0.000 2.684 414 G HA2 0.797 4.756 3.960 -0.002 0.000 0.290 414 G HA3 0.797 4.756 3.960 -0.002 0.000 0.290 414 G C -1.118 173.485 174.900 -0.495 0.000 1.425 414 G CA -0.427 44.373 45.100 -0.499 0.000 0.822 414 G HN 1.226 nan 8.290 nan 0.000 0.482 415 A N -0.476 122.276 122.820 -0.113 0.000 2.306 415 A HA 0.973 5.292 4.320 -0.002 0.000 0.330 415 A C -0.732 177.075 177.584 0.372 0.000 1.146 415 A CA -0.556 51.474 52.037 -0.012 0.000 0.827 415 A CB 0.691 19.608 19.000 -0.137 0.000 1.178 415 A HN 1.803 nan 8.150 nan 0.000 0.490 416 F N -0.973 119.101 119.950 0.207 0.000 2.711 416 F HA 0.862 5.388 4.527 -0.002 0.000 0.313 416 F C -1.281 174.596 175.800 0.128 0.000 1.141 416 F CA -1.570 56.551 58.000 0.201 0.000 0.941 416 F CB 1.001 40.107 39.000 0.177 0.000 1.349 416 F HN 0.427 nan 8.300 nan 0.000 0.464 417 I N 0.960 121.511 120.570 -0.033 0.000 2.802 417 I HA 0.235 4.404 4.170 -0.002 0.000 0.298 417 I C -1.475 174.430 176.117 -0.354 0.000 1.176 417 I CA -0.718 60.286 61.300 -0.494 0.000 1.025 417 I CB 2.217 39.605 38.000 -1.021 0.000 1.243 417 I HN 0.679 nan 8.210 nan 0.000 0.424 418 D N 4.322 124.599 120.400 -0.205 0.000 2.517 418 D HA 0.123 4.762 4.640 -0.002 0.000 0.220 418 D C 0.557 176.804 176.300 -0.088 0.000 1.158 418 D CA 0.067 54.106 54.000 0.064 0.000 0.992 418 D CB 0.137 41.021 40.800 0.140 0.000 1.058 418 D HN 0.287 nan 8.370 nan 0.000 0.516 419 Y N 0.787 120.962 120.300 -0.209 0.000 2.569 419 Y HA -0.081 4.468 4.550 -0.002 0.000 0.293 419 Y C 1.358 176.957 175.900 -0.500 0.000 1.144 419 Y CA 0.572 58.260 58.100 -0.686 0.000 1.321 419 Y CB 0.018 37.683 38.460 -1.326 0.000 0.982 419 Y HN 0.540 nan 8.280 nan 0.000 0.558 420 W N -0.279 121.145 121.300 0.207 0.000 3.123 420 W HA 0.550 5.209 4.660 -0.002 0.000 0.383 420 W C 0.658 177.254 176.519 0.128 0.000 1.102 420 W CA -0.494 56.953 57.345 0.171 0.000 1.865 420 W CB -0.385 29.140 29.460 0.108 0.000 1.111 420 W HN -0.146 nan 8.180 nan 0.000 0.621 421 A N 1.340 124.315 122.820 0.257 0.000 2.448 421 A HA -0.049 4.270 4.320 -0.002 0.000 0.239 421 A C 0.455 178.125 177.584 0.143 0.000 1.080 421 A CA 0.093 52.233 52.037 0.173 0.000 0.779 421 A CB -0.013 19.056 19.000 0.116 0.000 1.026 421 A HN 0.373 nan 8.150 nan 0.000 0.499 422 N N 1.006 119.767 118.700 0.103 0.000 2.807 422 N HA 0.268 5.007 4.740 -0.002 0.000 0.259 422 N C -0.682 174.858 175.510 0.049 0.000 1.149 422 N CA 0.028 53.124 53.050 0.077 0.000 1.042 422 N CB -0.216 38.308 38.487 0.062 0.000 1.367 422 N HN 0.548 nan 8.380 nan 0.000 0.516 423 K N 1.182 121.608 120.400 0.044 0.000 2.579 423 K HA 0.114 4.433 4.320 -0.002 0.000 0.284 423 K C -0.456 176.133 176.600 -0.018 0.000 0.990 423 K CA -0.662 55.631 56.287 0.011 0.000 0.880 423 K CB 1.329 33.835 32.500 0.011 0.000 1.488 423 K HN 0.176 nan 8.250 nan 0.000 0.425 424 E N -0.153 120.020 120.200 -0.046 0.000 2.489 424 E HA 0.044 4.392 4.350 -0.002 0.000 0.193 424 E C 0.078 176.586 176.600 -0.153 0.000 1.057 424 E CA 0.023 56.373 56.400 -0.083 0.000 0.866 424 E CB -0.139 29.526 29.700 -0.057 0.000 0.916 424 E HN 0.512 nan 8.360 nan 0.000 0.500 425 c N -1.326 117.184 118.600 -0.150 0.000 2.994 425 c HA 0.689 5.257 4.570 -0.002 0.000 0.304 425 c C -0.728 173.288 174.090 -0.122 0.000 1.273 425 c CA -1.521 54.689 56.329 -0.198 0.000 1.537 425 c CB 0.368 42.818 42.510 -0.099 0.000 2.001 425 c HN -0.015 nan 8.230 nan 0.000 0.471 426 F N 2.486 122.421 119.950 -0.026 0.000 2.421 426 F HA 0.377 4.903 4.527 -0.002 0.000 0.358 426 F C 0.916 176.624 175.800 -0.153 0.000 1.115 426 F CA -0.473 57.475 58.000 -0.088 0.000 1.160 426 F CB 0.184 39.169 39.000 -0.025 0.000 1.123 426 F HN 0.737 nan 8.300 nan 0.000 0.508 427 N N 5.331 124.020 118.700 -0.020 0.000 2.414 427 N HA 0.248 4.987 4.740 -0.002 0.000 0.256 427 N C -2.657 172.667 175.510 -0.311 0.000 1.029 427 N CA -1.604 51.347 53.050 -0.164 0.000 0.948 427 N CB 0.982 39.387 38.487 -0.136 0.000 1.102 427 N HN 0.151 nan 8.380 nan 0.000 0.496 428 P HA -0.006 nan 4.420 nan 0.000 0.264 428 P C -0.635 176.393 177.300 -0.453 0.000 1.183 428 P CA -0.089 62.508 63.100 -0.839 0.000 0.763 428 P CB 0.520 31.307 31.700 -1.521 0.000 0.807 429 c N 3.202 121.528 118.600 -0.457 0.000 3.044 429 c HA 0.872 5.440 4.570 -0.002 0.000 0.315 429 c C -0.444 173.400 174.090 -0.410 0.000 1.320 429 c CA -0.265 55.709 56.329 -0.592 0.000 1.582 429 c CB 1.024 42.681 42.510 -1.423 0.000 2.039 429 c HN 0.683 nan 8.230 nan 0.000 0.466 430 F N -0.238 119.429 119.950 -0.471 0.000 2.713 430 F HA 0.781 5.307 4.527 -0.002 0.000 0.311 430 F C -1.298 174.482 175.800 -0.033 0.000 1.141 430 F CA -1.241 56.507 58.000 -0.419 0.000 0.939 430 F CB 0.720 39.089 39.000 -1.052 0.000 1.325 430 F HN 0.723 nan 8.300 nan 0.000 0.453 431 Y N -0.176 120.147 120.300 0.039 0.000 2.633 431 Y HA 0.915 5.464 4.550 -0.002 0.000 0.339 431 Y C -1.843 174.068 175.900 0.018 0.000 1.045 431 Y CA -1.999 56.078 58.100 -0.039 0.000 1.098 431 Y CB 1.485 39.937 38.460 -0.015 0.000 1.296 431 Y HN 0.586 nan 8.280 nan 0.000 0.494 432 V N 1.350 121.326 119.914 0.102 0.000 2.709 432 V HA 0.304 4.423 4.120 -0.002 0.000 0.308 432 V C -0.686 175.564 176.094 0.260 0.000 1.062 432 V CA -1.040 61.279 62.300 0.033 0.000 0.901 432 V CB 1.611 33.372 31.823 -0.104 0.000 1.003 432 V HN 0.882 nan 8.190 nan 0.000 0.425 433 E N 4.427 124.816 120.200 0.315 0.000 2.259 433 E HA 0.458 4.807 4.350 -0.002 0.000 0.281 433 E C -1.344 175.391 176.600 0.225 0.000 1.027 433 E CA -0.556 56.014 56.400 0.283 0.000 0.838 433 E CB 1.070 30.956 29.700 0.311 0.000 1.066 433 E HN 0.646 nan 8.360 nan 0.000 0.401 434 L N 6.776 128.118 121.223 0.198 0.000 2.297 434 L HA 0.399 4.738 4.340 -0.002 0.000 0.277 434 L C -0.145 176.844 176.870 0.198 0.000 1.040 434 L CA -0.554 54.417 54.840 0.217 0.000 0.867 434 L CB 0.485 42.673 42.059 0.214 0.000 1.244 434 L HN 0.501 nan 8.230 nan 0.000 0.433 435 I N 3.728 124.415 120.570 0.194 0.000 2.452 435 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 435 I C 0.288 176.468 176.117 0.104 0.000 1.079 435 I CA -0.197 61.174 61.300 0.118 0.000 1.387 435 I CB 0.341 38.373 38.000 0.053 0.000 1.404 435 I HN 0.497 nan 8.210 nan 0.000 0.522 436 R N 4.247 124.817 120.500 0.117 0.000 2.732 436 R HA 0.772 5.111 4.340 -0.002 0.000 0.278 436 R C 0.368 176.648 176.300 -0.035 0.000 0.976 436 R CA -0.327 55.834 56.100 0.102 0.000 0.963 436 R CB 1.448 31.910 30.300 0.270 0.000 1.150 436 R HN 0.896 nan 8.270 nan 0.000 0.478 437 G N 1.793 110.394 108.800 -0.333 0.000 2.484 437 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.225 437 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.225 437 G C -0.719 173.925 174.900 -0.427 0.000 1.250 437 G CA -0.561 44.160 45.100 -0.632 0.000 0.926 437 G HN 0.517 nan 8.290 nan 0.000 0.581 438 R N 1.631 121.922 120.500 -0.347 0.000 2.641 438 R HA 0.364 4.703 4.340 -0.002 0.000 0.269 438 R C -1.176 174.996 176.300 -0.213 0.000 1.074 438 R CA -0.709 55.238 56.100 -0.255 0.000 1.133 438 R CB 0.834 31.024 30.300 -0.183 0.000 1.029 438 R HN 0.439 nan 8.270 nan 0.000 0.488 439 P HA 0.000 nan 4.420 nan 0.000 0.251 439 P C 0.113 177.254 177.300 -0.264 0.000 1.223 439 P CA 0.652 63.635 63.100 -0.196 0.000 0.796 439 P CB 0.440 32.059 31.700 -0.136 0.000 1.068 440 K N 0.562 120.708 120.400 -0.424 0.000 2.288 440 K HA 0.002 4.321 4.320 -0.002 0.000 0.201 440 K C 0.546 176.910 176.600 -0.393 0.000 1.048 440 K CA 0.828 56.771 56.287 -0.574 0.000 0.956 440 K CB 0.148 31.832 32.500 -1.361 0.000 0.746 440 K HN 0.399 nan 8.250 nan 0.000 0.461 441 E N 0.697 120.679 120.200 -0.363 0.000 2.593 441 E HA 0.078 4.426 4.350 -0.002 0.000 0.232 441 E C -0.123 176.317 176.600 -0.267 0.000 1.026 441 E CA -0.164 56.088 56.400 -0.247 0.000 0.772 441 E CB 1.103 30.652 29.700 -0.252 0.000 1.310 441 E HN 0.040 nan 8.360 nan 0.000 0.413 442 S N -0.177 115.410 115.700 -0.188 0.000 2.575 442 S HA -0.082 4.387 4.470 -0.002 0.000 0.215 442 S C 1.736 176.239 174.600 -0.163 0.000 0.966 442 S CA 0.153 58.244 58.200 -0.181 0.000 0.911 442 S CB 0.029 63.155 63.200 -0.124 0.000 0.780 442 S HN 0.314 nan 8.310 nan 0.000 0.514 443 S N 1.253 116.862 115.700 -0.152 0.000 2.547 443 S HA 0.098 4.567 4.470 -0.002 0.000 0.235 443 S C 0.745 175.253 174.600 -0.154 0.000 0.980 443 S CA 0.208 58.340 58.200 -0.113 0.000 0.941 443 S CB -0.950 62.213 63.200 -0.063 0.000 0.763 443 S HN 0.795 nan 8.310 nan 0.000 0.532 444 V N -2.432 117.295 119.914 -0.313 0.000 3.019 444 V HA 0.609 4.727 4.120 -0.002 0.000 0.317 444 V C 0.770 176.620 176.094 -0.407 0.000 1.094 444 V CA -1.093 60.946 62.300 -0.435 0.000 1.000 444 V CB 1.197 32.407 31.823 -1.022 0.000 1.060 444 V HN 0.060 nan 8.190 nan 0.000 0.443 445 L N 1.678 122.736 121.223 -0.274 0.000 2.592 445 L HA 0.315 4.654 4.340 -0.002 0.000 0.227 445 L C 0.558 177.396 176.870 -0.054 0.000 1.127 445 L CA 0.236 55.011 54.840 -0.107 0.000 0.884 445 L CB -0.920 41.155 42.059 0.027 0.000 1.065 445 L HN 0.868 nan 8.230 nan 0.000 0.457 446 W N -1.530 119.736 121.300 -0.056 0.000 2.762 446 W HA 0.669 5.327 4.660 -0.002 0.000 0.355 446 W C -0.915 175.549 176.519 -0.093 0.000 1.124 446 W CA -0.826 56.480 57.345 -0.066 0.000 1.141 446 W CB 0.656 30.071 29.460 -0.075 0.000 1.432 446 W HN -0.300 nan 8.180 nan 0.000 0.586 447 T N 1.590 116.339 114.554 0.325 0.000 2.881 447 T HA 0.448 4.797 4.350 -0.002 0.000 0.290 447 T C -0.832 174.043 174.700 0.292 0.000 1.000 447 T CA -0.193 62.042 62.100 0.226 0.000 0.978 447 T CB 2.129 71.035 68.868 0.063 0.000 0.997 447 T HN 0.513 nan 8.240 nan 0.000 0.443 448 S N 1.973 117.853 115.700 0.300 0.000 2.973 448 S HA 0.830 5.299 4.470 -0.002 0.000 0.317 448 S C -1.614 173.042 174.600 0.094 0.000 1.196 448 S CA -0.731 57.535 58.200 0.110 0.000 0.894 448 S CB 1.343 64.501 63.200 -0.069 0.000 1.292 448 S HN 1.012 nan 8.310 nan 0.000 0.614 449 N N -0.871 117.857 118.700 0.046 0.000 3.046 449 N HA 0.602 5.340 4.740 -0.002 0.000 0.243 449 N C -1.174 174.376 175.510 0.066 0.000 1.452 449 N CA -0.298 52.798 53.050 0.077 0.000 0.882 449 N CB 1.368 39.902 38.487 0.079 0.000 1.425 449 N HN 0.654 nan 8.380 nan 0.000 0.517 450 S N -0.404 115.357 115.700 0.102 0.000 2.810 450 S HA 0.795 5.264 4.470 -0.002 0.000 0.315 450 S C -0.823 173.848 174.600 0.119 0.000 1.138 450 S CA -0.827 57.433 58.200 0.100 0.000 0.889 450 S CB 0.793 64.054 63.200 0.101 0.000 1.236 450 S HN 0.588 nan 8.310 nan 0.000 0.548 451 I N 0.367 121.002 120.570 0.109 0.000 2.730 451 I HA 0.708 4.876 4.170 -0.002 0.000 0.298 451 I C -1.302 174.848 176.117 0.054 0.000 1.089 451 I CA -1.096 60.257 61.300 0.089 0.000 1.041 451 I CB 2.197 40.223 38.000 0.044 0.000 1.235 451 I HN 0.536 nan 8.210 nan 0.000 0.423 452 V N 4.374 124.310 119.914 0.037 0.000 2.760 452 V HA 0.930 5.049 4.120 -0.002 0.000 0.309 452 V C -1.228 174.802 176.094 -0.107 0.000 1.077 452 V CA -0.116 62.150 62.300 -0.057 0.000 0.910 452 V CB 1.872 33.685 31.823 -0.015 0.000 1.008 452 V HN 0.891 nan 8.190 nan 0.000 0.424 453 A N 6.064 128.757 122.820 -0.212 0.000 2.475 453 A HA 0.990 5.308 4.320 -0.002 0.000 0.301 453 A C -1.910 175.424 177.584 -0.416 0.000 1.059 453 A CA -0.548 51.344 52.037 -0.242 0.000 0.710 453 A CB 1.832 20.842 19.000 0.016 0.000 1.288 453 A HN 0.873 nan 8.150 nan 0.000 0.408 454 L N -0.064 120.753 121.223 -0.676 0.000 2.359 454 L HA 0.796 5.135 4.340 -0.002 0.000 0.256 454 L C -0.461 176.085 176.870 -0.541 0.000 1.026 454 L CA -0.203 54.256 54.840 -0.634 0.000 0.828 454 L CB 2.074 43.769 42.059 -0.605 0.000 1.406 454 L HN 0.823 nan 8.230 nan 0.000 0.413 455 c N -0.520 117.782 118.600 -0.497 0.000 3.154 455 c HA 0.811 5.379 4.570 -0.002 0.000 0.312 455 c C 0.512 174.432 174.090 -0.283 0.000 1.349 455 c CA -1.012 55.117 56.329 -0.333 0.000 1.518 455 c CB 1.855 44.089 42.510 -0.460 0.000 1.934 455 c HN 0.949 nan 8.230 nan 0.000 0.462 456 G N 1.062 109.608 108.800 -0.423 0.000 2.491 456 G HA2 0.457 4.416 3.960 -0.002 0.000 0.242 456 G HA3 0.457 4.416 3.960 -0.002 0.000 0.242 456 G C -0.359 174.324 174.900 -0.362 0.000 1.266 456 G CA 0.306 44.931 45.100 -0.791 0.000 0.844 456 G HN 0.832 nan 8.290 nan 0.000 0.571 457 S N 0.302 115.766 115.700 -0.394 0.000 2.526 457 S HA 0.359 4.827 4.470 -0.002 0.000 0.293 457 S C 0.947 175.429 174.600 -0.196 0.000 1.092 457 S CA -0.787 57.311 58.200 -0.171 0.000 0.980 457 S CB 1.842 65.005 63.200 -0.062 0.000 1.048 457 S HN 0.638 nan 8.310 nan 0.000 0.483 458 K N 2.199 122.528 120.400 -0.118 0.000 2.296 458 K HA 0.110 4.428 4.320 -0.002 0.000 0.200 458 K C 0.451 177.024 176.600 -0.045 0.000 1.048 458 K CA 0.704 56.945 56.287 -0.077 0.000 0.966 458 K CB 0.058 32.523 32.500 -0.058 0.000 0.754 458 K HN 0.449 nan 8.250 nan 0.000 0.466 459 K N 0.791 121.165 120.400 -0.043 0.000 2.118 459 K HA 0.026 4.344 4.320 -0.002 0.000 0.240 459 K C -0.012 176.587 176.600 -0.001 0.000 1.035 459 K CA -0.314 55.962 56.287 -0.019 0.000 0.899 459 K CB 0.563 33.052 32.500 -0.017 0.000 1.085 459 K HN 0.010 nan 8.250 nan 0.000 0.498 460 R N 1.511 122.021 120.500 0.017 0.000 2.346 460 R HA 0.258 4.596 4.340 -0.002 0.000 0.309 460 R C -0.860 175.468 176.300 0.047 0.000 1.119 460 R CA -0.195 55.930 56.100 0.041 0.000 1.112 460 R CB -0.354 29.972 30.300 0.043 0.000 1.132 460 R HN 0.418 nan 8.270 nan 0.000 0.538 461 L N 3.124 124.385 121.223 0.062 0.000 2.322 461 L HA 0.558 4.897 4.340 -0.002 0.000 0.279 461 L C 1.126 178.054 176.870 0.097 0.000 1.036 461 L CA -0.978 53.904 54.840 0.071 0.000 0.807 461 L CB 1.755 43.867 42.059 0.089 0.000 1.226 461 L HN 0.697 nan 8.230 nan 0.000 0.433 462 G N 1.112 109.955 108.800 0.071 0.000 2.651 462 G HA2 0.460 4.419 3.960 -0.002 0.000 0.260 462 G HA3 0.460 4.419 3.960 -0.002 0.000 0.260 462 G C -0.337 174.634 174.900 0.118 0.000 1.216 462 G CA -0.050 45.094 45.100 0.073 0.000 0.913 462 G HN 0.692 nan 8.290 nan 0.000 0.535 463 S N -0.930 114.848 115.700 0.131 0.000 2.607 463 S HA 0.798 5.267 4.470 -0.002 0.000 0.273 463 S C -1.328 173.417 174.600 0.241 0.000 1.148 463 S CA -0.801 57.537 58.200 0.229 0.000 0.833 463 S CB 2.030 65.417 63.200 0.311 0.000 1.130 463 S HN 1.508 nan 8.310 nan 0.000 0.470 464 W N -0.342 120.926 121.300 -0.054 0.000 3.018 464 W HA 0.781 5.440 4.660 -0.002 0.000 0.352 464 W C -0.638 175.718 176.519 -0.271 0.000 1.230 464 W CA -1.375 55.867 57.345 -0.172 0.000 1.162 464 W CB 0.531 29.842 29.460 -0.249 0.000 1.483 464 W HN 0.834 nan 8.180 nan 0.000 0.584 465 S N 0.193 115.821 115.700 -0.119 0.000 2.549 465 S HA 0.208 4.677 4.470 -0.002 0.000 0.283 465 S C -0.868 173.400 174.600 -0.554 0.000 1.320 465 S CA -0.005 58.115 58.200 -0.133 0.000 1.058 465 S CB 0.063 63.331 63.200 0.114 0.000 0.882 465 S HN 0.405 nan 8.310 nan 0.000 0.498 466 W N 4.723 125.982 121.300 -0.068 0.000 2.164 466 W HA 0.275 4.933 4.660 -0.002 0.000 0.370 466 W C 0.605 177.032 176.519 -0.153 0.000 0.747 466 W CA -0.902 56.327 57.345 -0.193 0.000 2.688 466 W CB -0.395 29.043 29.460 -0.037 0.000 1.826 466 W HN 0.827 nan 8.180 nan 0.000 0.721 467 H N -2.381 116.715 119.070 0.044 0.000 2.801 467 H HA 0.007 4.562 4.556 -0.002 0.000 0.377 467 H C 1.407 176.792 175.328 0.095 0.000 1.304 467 H CA 0.488 56.577 56.048 0.069 0.000 1.451 467 H CB 0.796 30.558 29.762 -0.002 0.000 1.474 467 H HN 0.086 nan 8.280 nan 0.000 0.620 468 D N -0.005 120.522 120.400 0.211 0.000 2.106 468 D HA -0.155 4.484 4.640 -0.002 0.000 0.191 468 D C 1.880 178.260 176.300 0.134 0.000 0.997 468 D CA 3.209 57.313 54.000 0.173 0.000 0.834 468 D CB -0.527 40.404 40.800 0.217 0.000 0.956 468 D HN 0.971 nan 8.370 nan 0.000 0.448 469 G N -1.175 107.738 108.800 0.188 0.000 2.213 469 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.226 469 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.226 469 G C 0.359 175.362 174.900 0.171 0.000 0.992 469 G CA 0.444 45.631 45.100 0.145 0.000 0.632 469 G HN 0.787 nan 8.290 nan 0.000 0.511 470 A N 0.103 123.050 122.820 0.212 0.000 2.293 470 A HA 0.715 5.033 4.320 -0.002 0.000 0.302 470 A C 0.017 177.728 177.584 0.212 0.000 1.119 470 A CA -0.282 51.916 52.037 0.269 0.000 0.823 470 A CB 0.684 19.918 19.000 0.389 0.000 1.097 470 A HN 0.145 nan 8.150 nan 0.000 0.491 471 E N 1.809 122.096 120.200 0.145 0.000 2.055 471 E HA 0.173 4.522 4.350 -0.002 0.000 0.274 471 E C 0.507 177.168 176.600 0.101 0.000 0.949 471 E CA -0.454 55.893 56.400 -0.089 0.000 0.775 471 E CB 1.288 30.550 29.700 -0.729 0.000 1.097 471 E HN 0.595 nan 8.360 nan 0.000 0.404 472 I N 3.785 124.463 120.570 0.181 0.000 2.315 472 I HA -0.288 3.880 4.170 -0.002 0.000 0.251 472 I C 1.698 177.953 176.117 0.229 0.000 1.125 472 I CA 1.137 62.598 61.300 0.269 0.000 1.392 472 I CB 0.047 38.111 38.000 0.107 0.000 1.065 472 I HN 0.568 nan 8.210 nan 0.000 0.424 473 I N -0.771 119.826 120.570 0.046 0.000 2.454 473 I HA -0.317 3.852 4.170 -0.002 0.000 0.254 473 I C 2.007 178.214 176.117 0.149 0.000 1.156 473 I CA 1.420 62.746 61.300 0.043 0.000 1.433 473 I CB -1.015 36.956 38.000 -0.049 0.000 1.082 473 I HN 0.332 nan 8.210 nan 0.000 0.432 474 Y N -0.811 119.549 120.300 0.100 0.000 2.571 474 Y HA -0.136 4.412 4.550 -0.002 0.000 0.294 474 Y C 1.916 177.751 175.900 -0.110 0.000 1.141 474 Y CA 0.262 58.333 58.100 -0.048 0.000 1.308 474 Y CB -0.120 38.239 38.460 -0.169 0.000 1.002 474 Y HN 0.029 nan 8.280 nan 0.000 0.551 475 F N -0.078 120.036 119.950 0.273 0.000 2.727 475 F HA 0.103 4.629 4.527 -0.002 0.000 0.302 475 F C 0.906 176.816 175.800 0.184 0.000 1.097 475 F CA -0.193 57.970 58.000 0.271 0.000 1.330 475 F CB 0.126 39.388 39.000 0.437 0.000 1.084 475 F HN -0.042 nan 8.300 nan 0.000 0.578 476 E N 0.000 120.357 120.200 0.261 0.000 2.725 476 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 476 E CA 0.000 56.494 56.400 0.156 0.000 0.976 476 E CB 0.000 29.766 29.700 0.110 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440