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 2cml_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 0.000 176.284 176.300 -0.027 0.000 0.893 88 R CA 0.000 56.103 56.100 0.004 0.000 0.921 88 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 89 T N -0.969 113.595 114.554 0.017 0.000 2.906 89 T HA 0.566 4.915 4.350 -0.002 0.000 0.295 89 T C -0.154 174.579 174.700 0.056 0.000 1.075 89 T CA -0.829 61.262 62.100 -0.015 0.000 1.005 89 T CB 0.890 69.803 68.868 0.076 0.000 1.136 89 T HN 0.264 nan 8.240 nan 0.000 0.498 90 F N 1.426 121.465 119.950 0.147 0.000 2.612 90 F HA 0.169 4.695 4.527 -0.002 0.000 0.389 90 F C 1.041 176.936 175.800 0.159 0.000 1.055 90 F CA -0.928 57.164 58.000 0.153 0.000 1.232 90 F CB 0.284 39.329 39.000 0.075 0.000 1.044 90 F HN 0.450 nan 8.300 nan 0.000 0.560 91 L N 5.265 126.748 121.223 0.433 0.000 2.525 91 L HA 0.052 4.391 4.340 -0.002 0.000 0.278 91 L C -0.144 176.787 176.870 0.102 0.000 1.218 91 L CA 0.132 55.114 54.840 0.237 0.000 0.878 91 L CB 0.140 42.289 42.059 0.150 0.000 1.127 91 L HN 0.754 nan 8.230 nan 0.000 0.492 92 N N 3.225 121.970 118.700 0.075 0.000 2.381 92 N HA 0.440 5.179 4.740 -0.002 0.000 0.294 92 N C -0.694 174.995 175.510 0.298 0.000 1.216 92 N CA -0.843 52.246 53.050 0.066 0.000 0.803 92 N CB 0.955 39.387 38.487 -0.092 0.000 1.372 92 N HN 0.550 nan 8.380 nan 0.000 0.500 93 L N 0.066 121.609 121.223 0.532 0.000 2.928 93 L HA 0.240 4.579 4.340 -0.002 0.000 0.246 93 L C 1.105 178.226 176.870 0.418 0.000 1.239 93 L CA -0.130 55.000 54.840 0.484 0.000 1.035 93 L CB -0.303 41.894 42.059 0.230 0.000 1.360 93 L HN 0.886 nan 8.230 nan 0.000 0.529 94 T N -4.013 110.705 114.554 0.273 0.000 3.215 94 T HA 0.060 4.409 4.350 -0.002 0.000 0.254 94 T C 0.770 175.447 174.700 -0.038 0.000 1.149 94 T CA 0.012 62.182 62.100 0.117 0.000 1.042 94 T CB -0.209 68.723 68.868 0.107 0.000 0.966 94 T HN 0.182 nan 8.240 nan 0.000 0.534 95 K N 2.527 122.768 120.400 -0.264 0.000 2.118 95 K HA 0.415 4.734 4.320 -0.002 0.000 0.264 95 K C -2.497 173.901 176.600 -0.337 0.000 1.000 95 K CA -2.337 53.635 56.287 -0.525 0.000 0.929 95 K CB 0.743 32.582 32.500 -1.102 0.000 1.021 95 K HN 0.143 nan 8.250 nan 0.000 0.463 96 P HA 0.135 nan 4.420 nan 0.000 0.278 96 P C -0.381 176.925 177.300 0.010 0.000 1.266 96 P CA -0.480 62.599 63.100 -0.035 0.000 0.807 96 P CB 0.702 32.389 31.700 -0.022 0.000 1.094 97 L N 0.440 121.742 121.223 0.132 0.000 2.461 97 L HA 0.095 4.434 4.340 -0.002 0.000 0.272 97 L C 0.648 177.543 176.870 0.042 0.000 1.197 97 L CA -0.175 54.750 54.840 0.143 0.000 0.836 97 L CB 0.327 42.492 42.059 0.177 0.000 1.105 97 L HN 0.448 nan 8.230 nan 0.000 0.477 98 c N 2.175 120.773 118.600 -0.003 0.000 2.657 98 c HA 0.072 4.641 4.570 -0.002 0.000 0.404 98 c C 0.788 174.846 174.090 -0.053 0.000 1.291 98 c CA -0.696 55.606 56.329 -0.046 0.000 2.218 98 c CB 0.296 42.757 42.510 -0.081 0.000 2.687 98 c HN 0.706 nan 8.230 nan 0.000 0.634 99 E N 0.904 121.080 120.200 -0.040 0.000 2.415 99 E HA 0.268 4.617 4.350 -0.002 0.000 0.263 99 E C -1.221 175.326 176.600 -0.088 0.000 0.995 99 E CA 0.127 56.511 56.400 -0.026 0.000 0.915 99 E CB 0.512 30.205 29.700 -0.011 0.000 0.951 99 E HN 0.522 nan 8.360 nan 0.000 0.449 100 V N 5.880 125.759 119.914 -0.058 0.000 2.482 100 V HA 0.160 4.278 4.120 -0.002 0.000 0.295 100 V C 0.117 176.222 176.094 0.018 0.000 1.026 100 V CA -0.805 61.343 62.300 -0.253 0.000 0.856 100 V CB 1.508 32.896 31.823 -0.725 0.000 1.001 100 V HN 0.726 nan 8.190 nan 0.000 0.424 101 N N 2.251 120.918 118.700 -0.055 0.000 2.250 101 N HA 0.132 4.871 4.740 -0.002 0.000 0.190 101 N C 0.488 176.073 175.510 0.124 0.000 1.116 101 N CA 0.553 53.691 53.050 0.146 0.000 0.881 101 N CB 1.188 39.722 38.487 0.078 0.000 1.006 101 N HN 0.793 nan 8.380 nan 0.000 0.491 102 S N -1.180 114.360 115.700 -0.267 0.000 2.655 102 S HA 0.549 5.018 4.470 -0.002 0.000 0.266 102 S C -2.209 171.982 174.600 -0.682 0.000 1.149 102 S CA -1.008 57.014 58.200 -0.297 0.000 0.818 102 S CB 0.939 64.145 63.200 0.012 0.000 1.130 102 S HN 0.140 nan 8.310 nan 0.000 0.476 103 W N 1.388 122.638 121.300 -0.083 0.000 2.600 103 W HA 0.625 5.284 4.660 -0.003 0.000 0.325 103 W C -0.034 176.492 176.519 0.011 0.000 1.034 103 W CA -0.322 56.968 57.345 -0.091 0.000 1.226 103 W CB 1.141 30.591 29.460 -0.016 0.000 1.379 103 W HN 0.994 nan 8.180 nan 0.000 0.466 104 H N 0.737 119.883 119.070 0.126 0.000 2.502 104 H HA 0.616 5.171 4.556 -0.002 0.000 0.338 104 H C -0.589 174.737 175.328 -0.003 0.000 1.155 104 H CA -1.270 54.822 56.048 0.073 0.000 1.237 104 H CB 1.259 31.026 29.762 0.010 0.000 1.534 104 H HN 0.393 nan 8.280 nan 0.000 0.523 105 I N 3.734 124.376 120.570 0.119 0.000 2.533 105 I HA 0.020 4.189 4.170 -0.002 0.000 0.284 105 I C 0.237 176.303 176.117 -0.085 0.000 1.109 105 I CA -0.146 61.019 61.300 -0.227 0.000 1.412 105 I CB 0.164 37.933 38.000 -0.385 0.000 1.396 105 I HN 0.820 nan 8.210 nan 0.000 0.543 106 L N 6.024 127.109 121.223 -0.229 0.000 2.269 106 L HA 0.435 4.773 4.340 -0.002 0.000 0.200 106 L C 0.569 177.386 176.870 -0.088 0.000 1.069 106 L CA 0.936 55.727 54.840 -0.081 0.000 0.804 106 L CB -0.049 41.955 42.059 -0.091 0.000 0.987 106 L HN 0.667 nan 8.230 nan 0.000 0.468 107 S N -0.994 114.606 115.700 -0.167 0.000 2.565 107 S HA 0.546 5.015 4.470 -0.002 0.000 0.269 107 S C -1.520 172.983 174.600 -0.161 0.000 1.153 107 S CA -0.811 57.316 58.200 -0.123 0.000 0.835 107 S CB 1.062 64.213 63.200 -0.081 0.000 1.122 107 S HN 0.180 nan 8.310 nan 0.000 0.462 108 K N 1.380 121.730 120.400 -0.084 0.000 2.550 108 K HA 0.330 4.648 4.320 -0.002 0.000 0.252 108 K C -0.914 175.708 176.600 0.036 0.000 0.943 108 K CA -0.486 55.783 56.287 -0.030 0.000 0.806 108 K CB 1.133 33.633 32.500 -0.001 0.000 1.289 108 K HN 0.679 nan 8.250 nan 0.000 0.435 109 D N 2.527 122.967 120.400 0.066 0.000 2.389 109 D HA -0.035 4.604 4.640 -0.002 0.000 0.206 109 D C -0.310 176.034 176.300 0.074 0.000 1.055 109 D CA 0.142 54.198 54.000 0.093 0.000 0.856 109 D CB 0.046 40.947 40.800 0.170 0.000 0.957 109 D HN 0.636 nan 8.370 nan 0.000 0.509 110 N N 0.472 119.218 118.700 0.075 0.000 2.716 110 N HA -0.216 4.522 4.740 -0.002 0.000 0.250 110 N C 0.962 176.504 175.510 0.054 0.000 1.033 110 N CA 0.723 53.816 53.050 0.071 0.000 0.727 110 N CB -1.074 37.454 38.487 0.069 0.000 0.950 110 N HN 0.478 nan 8.380 nan 0.000 0.541 111 A N 0.234 123.079 122.820 0.042 0.000 1.898 111 A HA -0.095 4.223 4.320 -0.002 0.000 0.216 111 A C 2.195 179.772 177.584 -0.011 0.000 1.181 111 A CA 1.037 53.068 52.037 -0.011 0.000 0.620 111 A CB -0.022 18.954 19.000 -0.040 0.000 0.819 111 A HN 0.353 nan 8.150 nan 0.000 0.442 112 I N -0.478 120.111 120.570 0.032 0.000 2.252 112 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 112 I C 2.536 178.769 176.117 0.193 0.000 1.102 112 I CA 1.272 62.611 61.300 0.065 0.000 1.385 112 I CB -1.354 36.700 38.000 0.090 0.000 1.064 112 I HN 0.338 nan 8.210 nan 0.000 0.414 113 R N 0.820 121.417 120.500 0.162 0.000 2.073 113 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 113 R C 2.391 178.749 176.300 0.095 0.000 1.134 113 R CA 1.356 57.553 56.100 0.162 0.000 0.952 113 R CB -0.306 30.067 30.300 0.122 0.000 0.850 113 R HN 0.276 nan 8.270 nan 0.000 0.433 114 I N -0.246 120.353 120.570 0.050 0.000 2.315 114 I HA -0.139 4.029 4.170 -0.002 0.000 0.248 114 I C 2.298 178.401 176.117 -0.023 0.000 1.117 114 I CA 1.363 62.664 61.300 0.002 0.000 1.404 114 I CB -0.365 37.628 38.000 -0.013 0.000 1.071 114 I HN 0.300 nan 8.210 nan 0.000 0.419 115 G N -0.190 108.605 108.800 -0.009 0.000 2.744 115 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.211 115 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.211 115 G C 1.511 176.430 174.900 0.030 0.000 1.143 115 G CA 0.038 45.112 45.100 -0.044 0.000 0.788 115 G HN 0.289 nan 8.290 nan 0.000 0.534 116 E N 0.805 121.063 120.200 0.096 0.000 2.204 116 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 116 E C 1.494 178.000 176.600 -0.157 0.000 0.990 116 E CA 1.540 57.892 56.400 -0.080 0.000 0.821 116 E CB 0.137 29.681 29.700 -0.259 0.000 0.750 116 E HN 0.525 nan 8.360 nan 0.000 0.477 117 D N -1.501 118.815 120.400 -0.140 0.000 2.434 117 D HA 0.207 4.846 4.640 -0.002 0.000 0.288 117 D C 0.340 176.480 176.300 -0.267 0.000 1.083 117 D CA 0.561 54.453 54.000 -0.181 0.000 0.903 117 D CB 0.441 41.153 40.800 -0.147 0.000 1.476 117 D HN 0.153 nan 8.370 nan 0.000 0.502 118 A N -0.471 122.209 122.820 -0.233 0.000 2.517 118 A HA 0.575 4.894 4.320 -0.002 0.000 0.280 118 A C -0.914 176.459 177.584 -0.353 0.000 1.353 118 A CA -0.349 51.528 52.037 -0.266 0.000 0.907 118 A CB 0.157 19.099 19.000 -0.097 0.000 1.495 118 A HN 0.369 nan 8.150 nan 0.000 0.506 119 H N -0.099 118.963 119.070 -0.014 0.000 2.680 119 H HA 0.408 4.963 4.556 -0.002 0.000 0.260 119 H C -0.875 174.333 175.328 -0.200 0.000 1.328 119 H CA -0.272 55.725 56.048 -0.084 0.000 1.269 119 H CB 0.176 29.914 29.762 -0.041 0.000 1.446 119 H HN 0.240 nan 8.280 nan 0.000 0.527 120 I N 3.394 123.884 120.570 -0.134 0.000 2.354 120 I HA 0.116 4.285 4.170 -0.002 0.000 0.292 120 I C 0.460 176.436 176.117 -0.235 0.000 0.989 120 I CA -0.681 60.491 61.300 -0.213 0.000 1.188 120 I CB 1.105 38.986 38.000 -0.199 0.000 1.342 120 I HN 0.481 nan 8.210 nan 0.000 0.457 121 L N 5.868 126.919 121.223 -0.287 0.000 2.543 121 L HA 0.016 4.355 4.340 -0.002 0.000 0.285 121 L C 0.216 176.948 176.870 -0.230 0.000 1.236 121 L CA 0.027 54.714 54.840 -0.255 0.000 0.871 121 L CB 0.254 42.138 42.059 -0.292 0.000 1.121 121 L HN 0.249 nan 8.230 nan 0.000 0.501 122 V N 2.612 122.419 119.914 -0.177 0.000 2.614 122 V HA 0.318 4.437 4.120 -0.002 0.000 0.291 122 V C 0.591 176.629 176.094 -0.093 0.000 1.049 122 V CA 0.033 62.244 62.300 -0.149 0.000 1.038 122 V CB 1.144 32.907 31.823 -0.101 0.000 0.980 122 V HN 1.023 nan 8.190 nan 0.000 0.481 123 T N 3.381 117.894 114.554 -0.069 0.000 2.696 123 T HA 0.842 5.191 4.350 -0.002 0.000 0.291 123 T C -0.614 174.092 174.700 0.010 0.000 1.095 123 T CA -1.003 61.084 62.100 -0.023 0.000 1.026 123 T CB 2.589 71.445 68.868 -0.019 0.000 1.390 123 T HN 0.611 nan 8.240 nan 0.000 0.513 124 R N -0.731 119.787 120.500 0.029 0.000 2.993 124 R HA 0.319 4.657 4.340 -0.002 0.000 0.288 124 R C -1.441 174.884 176.300 0.042 0.000 0.982 124 R CA -0.752 55.357 56.100 0.014 0.000 0.832 124 R CB 0.707 30.988 30.300 -0.033 0.000 1.340 124 R HN 0.910 nan 8.270 nan 0.000 0.516 125 E N -0.192 120.018 120.200 0.017 0.000 2.252 125 E HA -0.161 4.188 4.350 -0.002 0.000 0.218 125 E C -2.485 174.250 176.600 0.225 0.000 1.253 125 E CA 0.750 57.243 56.400 0.155 0.000 0.705 125 E CB -1.172 28.642 29.700 0.190 0.000 1.172 125 E HN 0.254 nan 8.360 nan 0.000 0.369 126 P HA 0.417 nan 4.420 nan 0.000 0.279 126 P C -0.528 176.614 177.300 -0.263 0.000 1.276 126 P CA -0.281 62.793 63.100 -0.043 0.000 0.801 126 P CB 0.746 32.412 31.700 -0.057 0.000 1.127 127 Y N -3.130 116.751 120.300 -0.699 0.000 2.852 127 Y HA 0.579 5.128 4.550 -0.002 0.000 0.350 127 Y C -1.987 173.488 175.900 -0.709 0.000 1.272 127 Y CA -1.323 56.070 58.100 -1.179 0.000 1.086 127 Y CB 0.182 38.268 38.460 -0.624 0.000 1.408 127 Y HN 0.096 nan 8.280 nan 0.000 0.447 128 L N 1.666 122.579 121.223 -0.518 0.000 2.323 128 L HA 0.818 5.157 4.340 -0.002 0.000 0.265 128 L C -0.595 176.070 176.870 -0.342 0.000 1.012 128 L CA -1.009 53.456 54.840 -0.626 0.000 0.820 128 L CB 1.899 43.146 42.059 -1.353 0.000 1.334 128 L HN 0.819 nan 8.230 nan 0.000 0.427 129 S N 0.001 115.622 115.700 -0.133 0.000 2.533 129 S HA 0.637 5.105 4.470 -0.002 0.000 0.271 129 S C -0.965 173.720 174.600 0.141 0.000 1.143 129 S CA -0.373 57.843 58.200 0.026 0.000 0.891 129 S CB 1.368 64.450 63.200 -0.196 0.000 1.105 129 S HN 0.673 nan 8.310 nan 0.000 0.468 130 c N 2.748 121.497 118.600 0.248 0.000 2.505 130 c HA 0.960 5.528 4.570 -0.002 0.000 0.358 130 c C -0.374 173.720 174.090 0.006 0.000 1.226 130 c CA -0.474 55.983 56.329 0.213 0.000 1.900 130 c CB 1.017 43.742 42.510 0.358 0.000 2.306 130 c HN 1.030 nan 8.230 nan 0.000 0.512 131 D N -1.218 118.944 120.400 -0.396 0.000 2.752 131 D HA 0.390 5.029 4.640 -0.002 0.000 0.313 131 D C -2.690 172.913 176.300 -1.161 0.000 1.225 131 D CA -1.185 52.031 54.000 -1.306 0.000 0.976 131 D CB -0.126 39.899 40.800 -1.292 0.000 1.443 131 D HN 0.081 nan 8.370 nan 0.000 0.515 132 P HA -0.091 nan 4.420 nan 0.000 0.223 132 P C 0.789 177.927 177.300 -0.270 0.000 1.144 132 P CA 1.367 64.068 63.100 -0.666 0.000 0.783 132 P CB 0.237 31.650 31.700 -0.479 0.000 0.771 133 Q N -1.664 117.961 119.800 -0.292 0.000 2.373 133 Q HA 0.337 4.676 4.340 -0.002 0.000 0.210 133 Q C 1.241 177.187 176.000 -0.089 0.000 0.913 133 Q CA 0.901 56.612 55.803 -0.153 0.000 0.911 133 Q CB 0.305 28.951 28.738 -0.153 0.000 1.040 133 Q HN 0.227 nan 8.270 nan 0.000 0.521 134 G N -1.909 106.837 108.800 -0.089 0.000 2.513 134 G HA2 0.229 4.188 3.960 -0.002 0.000 0.182 134 G HA3 0.229 4.188 3.960 -0.002 0.000 0.182 134 G C -1.466 173.422 174.900 -0.020 0.000 1.190 134 G CA -0.307 44.777 45.100 -0.027 0.000 0.987 134 G HN 0.081 nan 8.290 nan 0.000 0.479 135 c N -0.237 118.345 118.600 -0.031 0.000 2.994 135 c HA 0.935 5.504 4.570 -0.002 0.000 0.305 135 c C -0.037 173.970 174.090 -0.139 0.000 1.251 135 c CA -0.758 55.547 56.329 -0.041 0.000 1.478 135 c CB 1.643 44.152 42.510 -0.001 0.000 1.922 135 c HN 0.866 nan 8.230 nan 0.000 0.472 136 R N 0.976 121.372 120.500 -0.173 0.000 2.837 136 R HA 0.738 5.076 4.340 -0.002 0.000 0.271 136 R C -1.068 174.889 176.300 -0.571 0.000 0.993 136 R CA -0.687 55.165 56.100 -0.413 0.000 0.931 136 R CB 1.482 31.480 30.300 -0.503 0.000 1.206 136 R HN 0.605 nan 8.270 nan 0.000 0.474 137 M N 1.440 120.408 119.600 -1.052 0.000 2.342 137 M HA 0.454 4.933 4.480 -0.002 0.000 0.332 137 M C -1.044 174.265 176.300 -1.651 0.000 1.166 137 M CA -0.024 54.502 55.300 -1.290 0.000 1.086 137 M CB 0.784 32.374 32.600 -1.684 0.000 1.541 137 M HN 0.341 nan 8.290 nan 0.000 0.462 138 F N 0.451 119.650 119.950 -1.252 0.000 2.599 138 F HA 0.865 5.391 4.527 -0.002 0.000 0.311 138 F C -0.176 175.195 175.800 -0.714 0.000 1.076 138 F CA -0.649 56.736 58.000 -1.025 0.000 0.937 138 F CB 2.126 40.213 39.000 -1.522 0.000 1.282 138 F HN 0.672 nan 8.300 nan 0.000 0.460 139 A N 1.132 123.886 122.820 -0.110 0.000 2.544 139 A HA 0.689 5.008 4.320 -0.002 0.000 0.291 139 A C -2.281 175.357 177.584 0.091 0.000 1.055 139 A CA -0.825 51.242 52.037 0.050 0.000 0.651 139 A CB 0.980 20.105 19.000 0.209 0.000 1.296 139 A HN 0.673 nan 8.150 nan 0.000 0.431 140 L N 1.982 123.262 121.223 0.096 0.000 2.270 140 L HA 0.422 4.760 4.340 -0.002 0.000 0.286 140 L C 0.934 177.835 176.870 0.051 0.000 1.059 140 L CA -0.340 54.548 54.840 0.081 0.000 0.839 140 L CB 1.243 43.367 42.059 0.108 0.000 1.221 140 L HN 0.746 nan 8.230 nan 0.000 0.431 141 S N 1.657 117.372 115.700 0.025 0.000 2.566 141 S HA 0.019 4.488 4.470 -0.002 0.000 0.280 141 S C 0.875 175.491 174.600 0.027 0.000 1.343 141 S CA -0.177 58.018 58.200 -0.009 0.000 1.036 141 S CB 0.705 63.879 63.200 -0.043 0.000 0.866 141 S HN 0.603 nan 8.310 nan 0.000 0.526 142 Q N 1.763 121.575 119.800 0.021 0.000 2.247 142 Q HA 0.177 4.516 4.340 -0.002 0.000 0.204 142 Q C 1.139 177.193 176.000 0.090 0.000 0.872 142 Q CA 0.551 56.398 55.803 0.073 0.000 0.951 142 Q CB 0.428 29.208 28.738 0.070 0.000 1.099 142 Q HN 1.144 nan 8.270 nan 0.000 0.501 143 G N 1.948 110.769 108.800 0.036 0.000 2.273 143 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.280 143 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.280 143 G C 0.080 174.943 174.900 -0.061 0.000 1.047 143 G CA 1.150 46.253 45.100 0.005 0.000 0.869 143 G HN 0.339 nan 8.290 nan 0.000 0.502 144 T N -1.159 113.360 114.554 -0.059 0.000 2.885 144 T HA 0.677 5.026 4.350 -0.002 0.000 0.322 144 T C 0.373 175.026 174.700 -0.077 0.000 1.387 144 T CA 0.746 62.813 62.100 -0.055 0.000 1.041 144 T CB 1.217 70.099 68.868 0.023 0.000 1.287 144 T HN 1.183 nan 8.240 nan 0.000 0.491 145 T N 1.873 116.385 114.554 -0.070 0.000 2.849 145 T HA 0.427 4.775 4.350 -0.002 0.000 0.284 145 T C 1.442 176.066 174.700 -0.127 0.000 1.004 145 T CA -0.690 61.351 62.100 -0.099 0.000 1.021 145 T CB 0.829 69.672 68.868 -0.042 0.000 1.013 145 T HN 0.425 nan 8.240 nan 0.000 0.527 146 L N 0.475 121.571 121.223 -0.211 0.000 2.046 146 L HA 0.068 4.406 4.340 -0.002 0.000 0.208 146 L C 2.594 179.307 176.870 -0.262 0.000 1.077 146 L CA 1.612 56.221 54.840 -0.385 0.000 0.747 146 L CB -0.592 41.182 42.059 -0.476 0.000 0.896 146 L HN 0.537 nan 8.230 nan 0.000 0.432 147 R N 0.220 120.666 120.500 -0.091 0.000 2.236 147 R HA 0.195 4.534 4.340 -0.002 0.000 0.208 147 R C 0.817 177.135 176.300 0.031 0.000 1.036 147 R CA 0.489 56.594 56.100 0.009 0.000 1.001 147 R CB -1.222 29.079 30.300 0.001 0.000 0.896 147 R HN 0.408 nan 8.270 nan 0.000 0.464 148 G N 0.279 109.091 108.800 0.020 0.000 2.432 148 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.239 148 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.239 148 G C 0.683 175.605 174.900 0.038 0.000 1.291 148 G CA -0.405 44.724 45.100 0.049 0.000 0.863 148 G HN 0.190 nan 8.290 nan 0.000 0.560 149 R N 0.059 120.552 120.500 -0.011 0.000 2.170 149 R HA -0.123 4.216 4.340 -0.002 0.000 0.242 149 R C 1.667 177.873 176.300 -0.155 0.000 1.145 149 R CA 1.284 57.326 56.100 -0.097 0.000 0.984 149 R CB -0.117 30.073 30.300 -0.184 0.000 0.869 149 R HN 0.690 nan 8.270 nan 0.000 0.455 150 H N -0.706 118.365 119.070 0.002 0.000 2.559 150 H HA 0.070 4.625 4.556 -0.002 0.000 0.273 150 H C 1.811 177.156 175.328 0.027 0.000 1.000 150 H CA 0.773 56.817 56.048 -0.007 0.000 1.195 150 H CB 0.172 29.902 29.762 -0.054 0.000 1.368 150 H HN 0.282 nan 8.280 nan 0.000 0.592 151 A N 1.434 124.326 122.820 0.120 0.000 1.972 151 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 151 A C 1.470 179.177 177.584 0.204 0.000 1.169 151 A CA 0.329 52.449 52.037 0.139 0.000 0.635 151 A CB -0.496 18.552 19.000 0.080 0.000 0.810 151 A HN 0.262 nan 8.150 nan 0.000 0.446 152 N N 0.520 119.315 118.700 0.157 0.000 2.332 152 N HA 0.209 4.947 4.740 -0.002 0.000 0.274 152 N C 0.943 176.512 175.510 0.098 0.000 1.351 152 N CA 1.533 54.650 53.050 0.111 0.000 0.875 152 N CB -0.263 38.255 38.487 0.053 0.000 1.140 152 N HN 0.797 nan 8.380 nan 0.000 0.489 153 G N 2.001 110.856 108.800 0.091 0.000 2.176 153 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.232 153 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.232 153 G C 0.787 175.767 174.900 0.133 0.000 0.986 153 G CA 0.562 45.715 45.100 0.087 0.000 0.643 153 G HN 0.779 nan 8.290 nan 0.000 0.522 154 T N -0.940 113.702 114.554 0.147 0.000 3.160 154 T HA 0.240 4.589 4.350 -0.002 0.000 0.257 154 T C 2.234 177.001 174.700 0.111 0.000 1.147 154 T CA 1.039 63.229 62.100 0.149 0.000 1.064 154 T CB 0.133 69.093 68.868 0.152 0.000 0.949 154 T HN 0.678 nan 8.240 nan 0.000 0.526 155 I N 1.563 122.183 120.570 0.083 0.000 2.248 155 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 155 I C 1.095 177.244 176.117 0.053 0.000 1.107 155 I CA 1.045 62.369 61.300 0.040 0.000 1.373 155 I CB -0.382 37.623 38.000 0.010 0.000 1.055 155 I HN 0.420 nan 8.210 nan 0.000 0.418 156 H N 1.048 120.116 119.070 -0.002 0.000 3.004 156 H HA -0.016 4.538 4.556 -0.002 0.000 0.316 156 H C 1.031 176.346 175.328 -0.022 0.000 1.014 156 H CA 0.468 56.506 56.048 -0.016 0.000 1.454 156 H CB 0.334 30.095 29.762 -0.001 0.000 1.472 156 H HN 0.240 nan 8.280 nan 0.000 0.571 157 D N 4.331 124.452 120.400 -0.464 0.000 2.183 157 D HA -0.042 4.596 4.640 -0.002 0.000 0.203 157 D C 0.098 176.157 176.300 -0.401 0.000 0.969 157 D CA 1.202 54.987 54.000 -0.358 0.000 0.842 157 D CB 0.314 40.931 40.800 -0.305 0.000 0.957 157 D HN 0.531 nan 8.370 nan 0.000 0.484 158 R N -0.134 119.940 120.500 -0.710 0.000 2.502 158 R HA 0.385 4.724 4.340 -0.002 0.000 0.298 158 R C -0.858 175.252 176.300 -0.316 0.000 1.018 158 R CA -0.307 55.419 56.100 -0.622 0.000 0.899 158 R CB 2.160 31.799 30.300 -1.101 0.000 1.181 158 R HN -0.020 nan 8.270 nan 0.000 0.444 159 S N 1.153 116.837 115.700 -0.028 0.000 2.596 159 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 159 S C -2.570 171.912 174.600 -0.197 0.000 1.155 159 S CA -1.287 56.855 58.200 -0.097 0.000 0.827 159 S CB 2.272 65.447 63.200 -0.042 0.000 1.130 159 S HN 0.227 nan 8.310 nan 0.000 0.467 160 P HA 0.209 nan 4.420 nan 0.000 0.239 160 P C 0.021 177.054 177.300 -0.445 0.000 1.184 160 P CA 0.600 63.393 63.100 -0.512 0.000 0.760 160 P CB -0.400 30.964 31.700 -0.559 0.000 0.884 161 F N -1.244 118.756 119.950 0.084 0.000 2.639 161 F HA 0.263 4.788 4.527 -0.002 0.000 0.302 161 F C 1.152 176.970 175.800 0.031 0.000 1.097 161 F CA -0.631 57.391 58.000 0.038 0.000 1.294 161 F CB 0.137 39.148 39.000 0.017 0.000 1.027 161 F HN -0.332 nan 8.300 nan 0.000 0.550 162 R N 1.446 122.015 120.500 0.116 0.000 2.532 162 R HA 0.844 5.183 4.340 -0.002 0.000 0.295 162 R C -0.615 175.709 176.300 0.039 0.000 0.968 162 R CA -0.648 55.509 56.100 0.095 0.000 0.916 162 R CB 1.860 32.239 30.300 0.133 0.000 1.124 162 R HN 0.132 nan 8.270 nan 0.000 0.463 163 A N 2.153 124.984 122.820 0.018 0.000 2.572 163 A HA 0.393 4.712 4.320 -0.002 0.000 0.295 163 A C -1.554 176.019 177.584 -0.018 0.000 1.072 163 A CA -0.780 51.242 52.037 -0.025 0.000 0.691 163 A CB 1.501 20.473 19.000 -0.048 0.000 1.291 163 A HN 0.574 nan 8.150 nan 0.000 0.404 164 L N 2.684 123.883 121.223 -0.040 0.000 2.369 164 L HA 0.594 4.932 4.340 -0.002 0.000 0.279 164 L C -0.260 176.588 176.870 -0.037 0.000 1.108 164 L CA 0.225 55.061 54.840 -0.006 0.000 0.852 164 L CB -0.279 41.785 42.059 0.009 0.000 1.169 164 L HN 0.524 nan 8.230 nan 0.000 0.452 165 I N 2.263 122.832 120.570 -0.002 0.000 2.648 165 I HA 0.871 5.040 4.170 -0.002 0.000 0.304 165 I C -0.182 175.895 176.117 -0.067 0.000 1.009 165 I CA -0.531 60.760 61.300 -0.014 0.000 1.114 165 I CB 2.062 40.069 38.000 0.012 0.000 1.293 165 I HN 0.642 nan 8.210 nan 0.000 0.449 166 S N 2.821 118.394 115.700 -0.212 0.000 2.595 166 S HA 0.899 5.367 4.470 -0.002 0.000 0.281 166 S C -1.322 173.163 174.600 -0.192 0.000 1.117 166 S CA -0.610 57.159 58.200 -0.718 0.000 0.873 166 S CB 1.614 64.065 63.200 -1.247 0.000 1.108 166 S HN 1.119 nan 8.310 nan 0.000 0.477 167 W N -0.289 120.690 121.300 -0.535 0.000 2.982 167 W HA 0.613 5.272 4.660 -0.002 0.000 0.344 167 W C -1.339 175.006 176.519 -0.289 0.000 1.215 167 W CA -0.805 56.342 57.345 -0.330 0.000 1.182 167 W CB 0.308 29.615 29.460 -0.254 0.000 1.437 167 W HN 0.814 nan 8.180 nan 0.000 0.570 168 E N 2.554 122.744 120.200 -0.017 0.000 2.376 168 E HA 0.088 4.437 4.350 -0.002 0.000 0.266 168 E C 0.161 176.683 176.600 -0.129 0.000 1.009 168 E CA -0.516 55.827 56.400 -0.094 0.000 0.902 168 E CB 0.642 30.333 29.700 -0.015 0.000 0.972 168 E HN 0.613 nan 8.360 nan 0.000 0.439 169 M N 4.652 124.123 119.600 -0.214 0.000 2.290 169 M HA -0.038 4.441 4.480 -0.002 0.000 0.356 169 M C 0.844 177.104 176.300 -0.067 0.000 1.448 169 M CA 1.841 57.014 55.300 -0.212 0.000 0.993 169 M CB -0.117 32.379 32.600 -0.174 0.000 1.934 169 M HN 0.880 nan 8.290 nan 0.000 0.461 170 G N 2.994 111.789 108.800 -0.009 0.000 2.424 170 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.207 170 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.207 170 G C -0.119 174.850 174.900 0.115 0.000 1.061 170 G CA -0.131 44.996 45.100 0.045 0.000 0.657 170 G HN 0.660 nan 8.290 nan 0.000 0.508 171 Q N 1.208 121.105 119.800 0.162 0.000 2.474 171 Q HA 0.532 4.871 4.340 -0.002 0.000 0.256 171 Q C 0.627 176.734 176.000 0.179 0.000 1.048 171 Q CA 0.288 56.182 55.803 0.152 0.000 0.922 171 Q CB 0.834 29.665 28.738 0.154 0.000 1.288 171 Q HN 0.886 nan 8.270 nan 0.000 0.484 172 A N 2.780 125.586 122.820 -0.023 0.000 2.302 172 A HA 0.446 4.765 4.320 -0.002 0.000 0.285 172 A C -2.209 175.004 177.584 -0.619 0.000 1.105 172 A CA -1.539 50.381 52.037 -0.195 0.000 0.816 172 A CB 0.051 18.968 19.000 -0.139 0.000 1.067 172 A HN 0.467 nan 8.150 nan 0.000 0.489 173 P HA 0.190 nan 4.420 nan 0.000 0.279 173 P C -0.344 176.550 177.300 -0.677 0.000 1.318 173 P CA 0.132 62.439 63.100 -1.323 0.000 0.819 173 P CB 0.685 31.366 31.700 -1.698 0.000 0.927 174 S N 3.761 119.151 115.700 -0.517 0.000 2.739 174 S HA 0.627 5.096 4.470 -0.002 0.000 0.306 174 S C -2.146 172.152 174.600 -0.504 0.000 1.115 174 S CA -1.851 56.085 58.200 -0.440 0.000 0.985 174 S CB 1.039 64.054 63.200 -0.308 0.000 1.133 174 S HN 0.066 nan 8.310 nan 0.000 0.541 175 P HA 0.142 nan 4.420 nan 0.000 0.242 175 P C -0.142 176.886 177.300 -0.453 0.000 1.197 175 P CA 0.715 63.459 63.100 -0.593 0.000 0.765 175 P CB -0.406 30.918 31.700 -0.628 0.000 0.936 176 Y N -0.861 119.374 120.300 -0.108 0.000 2.442 176 Y HA 0.185 4.733 4.550 -0.002 0.000 0.250 176 Y C 1.586 177.438 175.900 -0.080 0.000 1.113 176 Y CA -0.298 57.751 58.100 -0.084 0.000 1.273 176 Y CB -0.125 38.293 38.460 -0.070 0.000 1.138 176 Y HN 0.052 nan 8.280 nan 0.000 0.522 177 N N -0.070 118.620 118.700 -0.016 0.000 2.194 177 N HA 0.040 4.779 4.740 -0.002 0.000 0.231 177 N C -0.537 174.951 175.510 -0.036 0.000 1.247 177 N CA 0.081 53.119 53.050 -0.020 0.000 0.884 177 N CB -0.138 38.338 38.487 -0.018 0.000 1.146 177 N HN 0.060 nan 8.380 nan 0.000 0.516 178 T N -1.753 112.753 114.554 -0.080 0.000 2.823 178 T HA 0.472 4.821 4.350 -0.002 0.000 0.279 178 T C -0.283 174.380 174.700 -0.063 0.000 0.998 178 T CA -0.852 61.210 62.100 -0.062 0.000 0.994 178 T CB 2.398 71.171 68.868 -0.157 0.000 0.960 178 T HN 0.103 nan 8.240 nan 0.000 0.448 179 R N 2.096 122.556 120.500 -0.067 0.000 2.254 179 R HA 0.511 4.849 4.340 -0.002 0.000 0.318 179 R C -0.741 175.490 176.300 -0.116 0.000 1.031 179 R CA -0.646 55.397 56.100 -0.094 0.000 0.905 179 R CB 0.800 31.033 30.300 -0.112 0.000 1.050 179 R HN 0.614 nan 8.270 nan 0.000 0.456 180 V N 5.681 125.520 119.914 -0.124 0.000 2.446 180 V HA -0.008 4.111 4.120 -0.002 0.000 0.276 180 V C 1.034 176.975 176.094 -0.256 0.000 1.030 180 V CA 0.246 62.449 62.300 -0.162 0.000 1.033 180 V CB 1.186 32.921 31.823 -0.145 0.000 0.993 180 V HN 0.884 nan 8.190 nan 0.000 0.477 181 E N 3.018 123.057 120.200 -0.269 0.000 2.086 181 E HA 0.034 4.383 4.350 -0.002 0.000 0.190 181 E C 0.525 176.634 176.600 -0.818 0.000 0.975 181 E CA 1.078 57.251 56.400 -0.379 0.000 0.813 181 E CB 0.353 29.959 29.700 -0.158 0.000 0.768 181 E HN 0.919 nan 8.360 nan 0.000 0.457 182 c N -1.053 117.170 118.600 -0.629 0.000 3.231 182 c HA 0.503 5.072 4.570 -0.002 0.000 0.343 182 c C -0.954 172.981 174.090 -0.258 0.000 1.349 182 c CA -1.390 54.549 56.329 -0.650 0.000 1.209 182 c CB 0.580 42.737 42.510 -0.587 0.000 1.475 182 c HN 0.018 nan 8.230 nan 0.000 0.460 183 I N 2.422 122.923 120.570 -0.116 0.000 2.331 183 I HA 0.789 4.958 4.170 -0.002 0.000 0.292 183 I C 0.822 176.863 176.117 -0.127 0.000 0.998 183 I CA 0.988 62.243 61.300 -0.075 0.000 1.267 183 I CB 0.416 38.409 38.000 -0.012 0.000 1.386 183 I HN 1.438 nan 8.210 nan 0.000 0.476 184 G N 6.500 115.209 108.800 -0.152 0.000 2.324 184 G HA2 0.162 4.121 3.960 -0.002 0.000 0.293 184 G HA3 0.162 4.121 3.960 -0.002 0.000 0.293 184 G C -1.010 173.787 174.900 -0.171 0.000 1.297 184 G CA -0.628 44.274 45.100 -0.331 0.000 0.853 184 G HN 0.607 nan 8.290 nan 0.000 0.535 185 W N -0.130 121.157 121.300 -0.022 0.000 2.653 185 W HA 0.641 5.300 4.660 -0.002 0.000 0.391 185 W C -0.012 176.507 176.519 -0.000 0.000 0.962 185 W CA 0.012 57.342 57.345 -0.024 0.000 1.900 185 W CB 0.387 29.810 29.460 -0.061 0.000 1.176 185 W HN 0.748 nan 8.180 nan 0.000 0.582 186 S N 1.538 117.326 115.700 0.148 0.000 2.535 186 S HA 0.570 5.039 4.470 -0.002 0.000 0.272 186 S C -0.806 173.816 174.600 0.036 0.000 1.149 186 S CA -0.078 58.230 58.200 0.181 0.000 0.888 186 S CB 1.733 65.097 63.200 0.273 0.000 1.110 186 S HN 0.230 nan 8.310 nan 0.000 0.463 187 S N 1.933 117.684 115.700 0.085 0.000 2.625 187 S HA 0.874 5.342 4.470 -0.002 0.000 0.271 187 S C -0.861 173.752 174.600 0.022 0.000 1.161 187 S CA -0.417 57.821 58.200 0.063 0.000 0.820 187 S CB 1.757 65.040 63.200 0.137 0.000 1.137 187 S HN 0.897 nan 8.310 nan 0.000 0.470 188 T N 0.040 114.585 114.554 -0.015 0.000 2.821 188 T HA 0.777 5.125 4.350 -0.002 0.000 0.306 188 T C -1.645 173.014 174.700 -0.068 0.000 1.313 188 T CA -0.124 61.901 62.100 -0.125 0.000 1.012 188 T CB 1.575 70.358 68.868 -0.141 0.000 1.298 188 T HN 1.372 nan 8.240 nan 0.000 0.502 189 S N 0.276 115.899 115.700 -0.130 0.000 2.543 189 S HA 0.761 5.230 4.470 -0.002 0.000 0.274 189 S C -1.437 173.094 174.600 -0.114 0.000 1.149 189 S CA -0.246 57.879 58.200 -0.125 0.000 0.866 189 S CB 0.340 63.399 63.200 -0.236 0.000 1.111 189 S HN 1.511 nan 8.310 nan 0.000 0.457 190 c N 2.479 121.067 118.600 -0.020 0.000 3.303 190 c HA 0.672 5.240 4.570 -0.002 0.000 0.340 190 c C -1.322 172.869 174.090 0.168 0.000 1.274 190 c CA -0.853 55.531 56.329 0.092 0.000 1.234 190 c CB 0.856 43.429 42.510 0.105 0.000 1.532 190 c HN 1.009 nan 8.230 nan 0.000 0.483 191 H N 1.574 120.759 119.070 0.192 0.000 2.459 191 H HA 0.384 4.939 4.556 -0.002 0.000 0.332 191 H C -0.203 175.338 175.328 0.355 0.000 1.094 191 H CA 0.417 56.573 56.048 0.180 0.000 1.224 191 H CB 2.036 31.794 29.762 -0.007 0.000 1.449 191 H HN 0.959 nan 8.280 nan 0.000 0.484 192 D N 2.329 122.865 120.400 0.227 0.000 2.328 192 D HA 0.113 4.751 4.640 -0.002 0.000 0.221 192 D C 1.450 178.135 176.300 0.642 0.000 1.072 192 D CA 0.562 54.828 54.000 0.443 0.000 0.850 192 D CB 0.299 41.350 40.800 0.419 0.000 0.922 192 D HN 0.889 nan 8.370 nan 0.000 0.516 193 G N 0.089 109.361 108.800 0.787 0.000 2.317 193 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.227 193 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.227 193 G C 1.038 176.147 174.900 0.347 0.000 1.042 193 G CA 0.506 46.002 45.100 0.660 0.000 0.623 193 G HN 0.222 nan 8.290 nan 0.000 0.509 194 M N 0.169 119.880 119.600 0.185 0.000 2.556 194 M HA 0.395 4.874 4.480 -0.002 0.000 0.259 194 M C 1.003 177.239 176.300 -0.106 0.000 1.175 194 M CA 1.444 56.749 55.300 0.008 0.000 1.202 194 M CB -0.460 32.092 32.600 -0.081 0.000 1.298 194 M HN 0.230 nan 8.290 nan 0.000 0.492 195 S N -0.844 114.592 115.700 -0.439 0.000 2.607 195 S HA 0.523 4.992 4.470 -0.002 0.000 0.273 195 S C -0.719 173.315 174.600 -0.944 0.000 1.148 195 S CA -0.861 56.898 58.200 -0.736 0.000 0.833 195 S CB 3.118 65.775 63.200 -0.904 0.000 1.130 195 S HN 0.242 nan 8.310 nan 0.000 0.470 196 R N 1.482 121.638 120.500 -0.573 0.000 2.297 196 R HA 0.524 4.862 4.340 -0.002 0.000 0.308 196 R C -0.646 175.595 176.300 -0.099 0.000 1.029 196 R CA -0.308 55.657 56.100 -0.225 0.000 0.929 196 R CB 0.681 31.003 30.300 0.037 0.000 1.046 196 R HN 0.737 nan 8.270 nan 0.000 0.461 197 M N 3.629 123.268 119.600 0.065 0.000 2.180 197 M HA 0.312 4.791 4.480 -0.002 0.000 0.350 197 M C -1.410 174.918 176.300 0.047 0.000 1.125 197 M CA -0.106 55.277 55.300 0.140 0.000 1.031 197 M CB 1.578 34.280 32.600 0.170 0.000 1.623 197 M HN 0.584 nan 8.290 nan 0.000 0.451 198 S N 6.167 121.906 115.700 0.064 0.000 2.513 198 S HA 0.749 5.218 4.470 -0.002 0.000 0.299 198 S C -0.801 173.816 174.600 0.029 0.000 1.087 198 S CA -0.725 57.480 58.200 0.008 0.000 1.012 198 S CB 1.596 64.774 63.200 -0.036 0.000 1.044 198 S HN 0.730 nan 8.310 nan 0.000 0.485 199 I N 1.414 121.974 120.570 -0.017 0.000 2.534 199 I HA 0.466 4.634 4.170 -0.002 0.000 0.288 199 I C -1.110 174.991 176.117 -0.026 0.000 1.077 199 I CA -0.507 60.789 61.300 -0.008 0.000 1.051 199 I CB 1.824 39.767 38.000 -0.095 0.000 1.234 199 I HN 0.510 nan 8.210 nan 0.000 0.425 200 c N 5.942 124.525 118.600 -0.028 0.000 2.441 200 c HA 0.636 5.205 4.570 -0.002 0.000 0.318 200 c C 0.011 173.975 174.090 -0.211 0.000 1.222 200 c CA -0.611 55.650 56.329 -0.114 0.000 1.474 200 c CB 1.550 43.985 42.510 -0.124 0.000 2.125 200 c HN 0.622 nan 8.230 nan 0.000 0.479 201 M N 3.122 122.490 119.600 -0.386 0.000 2.249 201 M HA 0.546 5.025 4.480 -0.002 0.000 0.351 201 M C 0.513 176.071 176.300 -1.238 0.000 1.180 201 M CA 0.657 55.541 55.300 -0.692 0.000 1.127 201 M CB 1.242 33.407 32.600 -0.725 0.000 1.546 201 M HN 0.882 nan 8.290 nan 0.000 0.461 202 S N 0.844 115.959 115.700 -0.975 0.000 2.794 202 S HA 1.026 5.495 4.470 -0.002 0.000 0.299 202 S C -0.158 174.312 174.600 -0.216 0.000 1.179 202 S CA -0.215 57.444 58.200 -0.901 0.000 0.838 202 S CB 1.432 64.378 63.200 -0.424 0.000 1.206 202 S HN 1.563 nan 8.310 nan 0.000 0.523 203 G N 0.269 109.166 108.800 0.161 0.000 2.498 203 G HA2 0.198 4.157 3.960 -0.002 0.000 0.651 203 G HA3 0.198 4.157 3.960 -0.002 0.000 0.651 203 G C -3.431 171.661 174.900 0.319 0.000 1.284 203 G CA -0.359 44.864 45.100 0.205 0.000 0.950 203 G HN 0.824 nan 8.290 nan 0.000 0.511 204 P HA 0.332 nan 4.420 nan 0.000 0.278 204 P C 0.624 177.973 177.300 0.082 0.000 1.266 204 P CA -0.584 62.572 63.100 0.094 0.000 0.807 204 P CB 0.640 32.368 31.700 0.047 0.000 1.094 205 N N 1.051 119.742 118.700 -0.015 0.000 2.137 205 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 205 N C 1.119 176.620 175.510 -0.016 0.000 1.017 205 N CA 1.409 54.427 53.050 -0.054 0.000 0.859 205 N CB -0.890 37.539 38.487 -0.097 0.000 1.002 205 N HN 0.568 nan 8.380 nan 0.000 0.428 206 N N -0.339 118.357 118.700 -0.006 0.000 2.370 206 N HA 0.001 4.740 4.740 -0.002 0.000 0.198 206 N C -0.140 175.370 175.510 0.001 0.000 1.156 206 N CA 0.270 53.315 53.050 -0.008 0.000 0.839 206 N CB 0.012 38.494 38.487 -0.008 0.000 0.989 206 N HN -0.004 nan 8.380 nan 0.000 0.468 207 N N -0.874 117.839 118.700 0.020 0.000 2.278 207 N HA 0.171 4.910 4.740 -0.002 0.000 0.239 207 N C -0.945 174.587 175.510 0.037 0.000 1.411 207 N CA -0.009 53.053 53.050 0.020 0.000 0.908 207 N CB 0.456 38.957 38.487 0.023 0.000 1.307 207 N HN 0.342 nan 8.380 nan 0.000 0.522 208 A N 0.539 123.399 122.820 0.068 0.000 2.429 208 A HA 0.593 4.911 4.320 -0.002 0.000 0.242 208 A C 0.529 178.094 177.584 -0.033 0.000 1.088 208 A CA 0.436 52.525 52.037 0.087 0.000 0.784 208 A CB 0.181 19.330 19.000 0.248 0.000 1.038 208 A HN 0.471 nan 8.150 nan 0.000 0.501 209 S N -0.843 114.799 115.700 -0.096 0.000 2.541 209 S HA 0.740 5.209 4.470 -0.002 0.000 0.271 209 S C -0.543 173.978 174.600 -0.133 0.000 1.133 209 S CA -0.159 57.986 58.200 -0.093 0.000 0.876 209 S CB 1.422 64.594 63.200 -0.047 0.000 1.105 209 S HN 1.990 nan 8.310 nan 0.000 0.470 210 A N 1.576 124.352 122.820 -0.072 0.000 2.310 210 A HA 0.779 5.098 4.320 -0.002 0.000 0.299 210 A C -0.565 177.018 177.584 -0.002 0.000 1.147 210 A CA -0.749 51.260 52.037 -0.047 0.000 0.818 210 A CB 0.693 19.703 19.000 0.016 0.000 1.096 210 A HN 1.117 nan 8.150 nan 0.000 0.495 211 V N 2.911 122.842 119.914 0.029 0.000 2.487 211 V HA 0.384 4.502 4.120 -0.002 0.000 0.298 211 V C -0.488 175.689 176.094 0.138 0.000 1.028 211 V CA -0.498 61.835 62.300 0.054 0.000 0.860 211 V CB 1.621 33.500 31.823 0.094 0.000 0.991 211 V HN 0.639 nan 8.190 nan 0.000 0.427 212 V N 4.197 124.128 119.914 0.030 0.000 2.370 212 V HA 0.465 4.584 4.120 -0.002 0.000 0.283 212 V C -0.824 175.301 176.094 0.051 0.000 1.023 212 V CA -0.590 61.716 62.300 0.010 0.000 0.857 212 V CB 1.297 33.023 31.823 -0.162 0.000 0.985 212 V HN 0.859 nan 8.190 nan 0.000 0.443 213 W N 4.005 125.275 121.300 -0.051 0.000 2.570 213 W HA 0.669 5.328 4.660 -0.002 0.000 0.337 213 W C -0.621 175.947 176.519 0.081 0.000 1.067 213 W CA -0.864 56.488 57.345 0.012 0.000 1.229 213 W CB 1.142 30.600 29.460 -0.003 0.000 1.355 213 W HN 0.546 nan 8.180 nan 0.000 0.555 214 Y N 0.631 121.029 120.300 0.162 0.000 2.396 214 Y HA 0.468 5.017 4.550 -0.002 0.000 0.332 214 Y C 0.793 176.748 175.900 0.092 0.000 1.034 214 Y CA -0.339 57.815 58.100 0.089 0.000 1.057 214 Y CB 2.042 40.530 38.460 0.046 0.000 1.220 214 Y HN 0.766 nan 8.280 nan 0.000 0.440 215 G N 3.208 111.745 108.800 -0.438 0.000 2.225 215 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.267 215 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.267 215 G C 0.968 175.856 174.900 -0.019 0.000 1.024 215 G CA 0.713 45.653 45.100 -0.268 0.000 0.784 215 G HN 2.135 nan 8.290 nan 0.000 0.507 216 G N -1.715 107.139 108.800 0.091 0.000 2.168 216 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 216 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 216 G C 0.299 175.456 174.900 0.428 0.000 0.997 216 G CA 1.210 46.449 45.100 0.231 0.000 0.708 216 G HN 1.053 nan 8.290 nan 0.000 0.520 217 R N 0.570 121.265 120.500 0.326 0.000 2.562 217 R HA 0.504 4.843 4.340 -0.002 0.000 0.298 217 R C -2.475 173.698 176.300 -0.211 0.000 0.961 217 R CA -2.053 54.099 56.100 0.086 0.000 0.881 217 R CB 2.329 32.651 30.300 0.036 0.000 1.159 217 R HN 0.074 nan 8.270 nan 0.000 0.450 218 P HA 0.065 nan 4.420 nan 0.000 0.276 218 P C -0.185 176.877 177.300 -0.397 0.000 1.235 218 P CA 0.017 62.529 63.100 -0.981 0.000 0.772 218 P CB 1.048 32.023 31.700 -1.208 0.000 0.871 219 I N 1.249 121.663 120.570 -0.260 0.000 3.673 219 I HA 0.156 4.324 4.170 -0.002 0.000 0.281 219 I C 0.847 176.920 176.117 -0.074 0.000 1.182 219 I CA 1.006 62.245 61.300 -0.101 0.000 1.391 219 I CB -0.405 37.589 38.000 -0.010 0.000 1.383 219 I HN 0.257 nan 8.210 nan 0.000 0.456 220 T N 1.898 116.413 114.554 -0.065 0.000 2.933 220 T HA 0.532 4.881 4.350 -0.002 0.000 0.305 220 T C -0.956 173.741 174.700 -0.005 0.000 1.092 220 T CA -0.489 61.614 62.100 0.005 0.000 1.008 220 T CB 2.844 71.780 68.868 0.114 0.000 1.102 220 T HN -0.082 nan 8.240 nan 0.000 0.469 221 E N 1.465 121.674 120.200 0.015 0.000 2.256 221 E HA 0.727 5.076 4.350 -0.002 0.000 0.267 221 E C -0.907 175.732 176.600 0.064 0.000 0.892 221 E CA -0.627 55.785 56.400 0.020 0.000 0.775 221 E CB 1.956 31.650 29.700 -0.010 0.000 1.207 221 E HN 0.469 nan 8.360 nan 0.000 0.420 222 I N 2.894 123.510 120.570 0.077 0.000 2.500 222 I HA 0.343 4.512 4.170 -0.002 0.000 0.286 222 I C -2.405 173.763 176.117 0.085 0.000 1.063 222 I CA -2.274 59.101 61.300 0.125 0.000 1.062 222 I CB 2.089 40.221 38.000 0.219 0.000 1.223 222 I HN 0.303 nan 8.210 nan 0.000 0.435 223 P HA 0.103 nan 4.420 nan 0.000 0.277 223 P C -0.053 177.256 177.300 0.016 0.000 1.240 223 P CA -0.299 62.826 63.100 0.041 0.000 0.798 223 P CB 1.211 32.941 31.700 0.050 0.000 0.979 224 S N 1.061 116.697 115.700 -0.106 0.000 2.593 224 S HA -0.041 4.428 4.470 -0.002 0.000 0.300 224 S C 0.638 175.172 174.600 -0.110 0.000 1.267 224 S CA -0.161 57.873 58.200 -0.278 0.000 1.065 224 S CB -0.334 62.758 63.200 -0.181 0.000 0.807 224 S HN 0.569 nan 8.310 nan 0.000 0.499 225 W N 3.229 124.542 121.300 0.022 0.000 2.907 225 W HA 0.564 5.223 4.660 -0.002 0.000 0.271 225 W C 1.284 177.810 176.519 0.011 0.000 1.253 225 W CA 0.191 57.544 57.345 0.013 0.000 1.501 225 W CB -0.422 29.043 29.460 0.007 0.000 1.047 225 W HN 0.644 nan 8.180 nan 0.000 0.610 226 A N 0.542 123.348 122.820 -0.023 0.000 2.419 226 A HA 0.588 4.907 4.320 -0.002 0.000 0.233 226 A C 1.785 179.351 177.584 -0.030 0.000 1.217 226 A CA 0.384 52.450 52.037 0.048 0.000 0.944 226 A CB -0.552 18.509 19.000 0.101 0.000 1.025 226 A HN 0.782 nan 8.150 nan 0.000 0.524 227 G N 0.109 108.857 108.800 -0.086 0.000 2.221 227 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.265 227 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.265 227 G C -0.191 174.675 174.900 -0.057 0.000 1.041 227 G CA 0.429 45.495 45.100 -0.057 0.000 0.807 227 G HN 0.689 nan 8.290 nan 0.000 0.502 228 N N 0.014 118.662 118.700 -0.086 0.000 2.710 228 N HA 0.328 5.067 4.740 -0.002 0.000 0.244 228 N C 0.741 176.208 175.510 -0.072 0.000 1.321 228 N CA -0.398 52.611 53.050 -0.067 0.000 0.758 228 N CB -0.168 38.288 38.487 -0.053 0.000 1.284 228 N HN 0.716 nan 8.380 nan 0.000 0.530 229 I N 0.980 121.519 120.570 -0.052 0.000 6.945 229 I HA -0.336 3.833 4.170 -0.002 0.000 0.126 229 I C 0.097 176.235 176.117 0.035 0.000 1.748 229 I CA 0.025 61.316 61.300 -0.016 0.000 2.254 229 I CB -0.864 37.057 38.000 -0.131 0.000 3.408 229 I HN 0.382 nan 8.210 nan 0.000 0.230 230 L N 4.959 126.163 121.223 -0.031 0.000 2.720 230 L HA -0.000 4.338 4.340 -0.002 0.000 0.289 230 L C 0.905 177.822 176.870 0.079 0.000 1.232 230 L CA 1.274 56.027 54.840 -0.145 0.000 0.915 230 L CB -0.007 41.864 42.059 -0.314 0.000 1.184 230 L HN 0.563 nan 8.230 nan 0.000 0.491 231 R N 2.321 122.843 120.500 0.037 0.000 2.733 231 R HA 0.755 5.093 4.340 -0.002 0.000 0.272 231 R C -0.876 175.468 176.300 0.074 0.000 1.029 231 R CA -0.642 55.535 56.100 0.129 0.000 0.888 231 R CB 1.427 31.841 30.300 0.190 0.000 1.251 231 R HN 0.510 nan 8.270 nan 0.000 0.464 232 T N -1.586 113.016 114.554 0.080 0.000 2.587 232 T HA 0.161 4.510 4.350 -0.002 0.000 0.282 232 T C 0.284 175.005 174.700 0.035 0.000 1.018 232 T CA -0.339 61.789 62.100 0.048 0.000 1.120 232 T CB 1.355 70.241 68.868 0.030 0.000 1.538 232 T HN 0.637 nan 8.240 nan 0.000 0.480 233 Q N 0.164 119.956 119.800 -0.014 0.000 2.084 233 Q HA -0.041 4.298 4.340 -0.002 0.000 0.202 233 Q C -0.035 175.947 176.000 -0.030 0.000 0.978 233 Q CA 1.504 57.279 55.803 -0.048 0.000 0.844 233 Q CB 0.022 28.698 28.738 -0.103 0.000 0.898 233 Q HN 0.616 nan 8.270 nan 0.000 0.426 234 E N -0.439 119.743 120.200 -0.030 0.000 3.170 234 E HA -0.177 4.172 4.350 -0.002 0.000 0.284 234 E C -0.380 176.090 176.600 -0.215 0.000 0.967 234 E CA 1.238 57.664 56.400 0.043 0.000 0.919 234 E CB -2.153 27.709 29.700 0.270 0.000 1.469 234 E HN 0.475 nan 8.360 nan 0.000 0.444 235 S N -1.536 113.799 115.700 -0.610 0.000 2.672 235 S HA 0.472 4.941 4.470 -0.002 0.000 0.271 235 S C -0.371 173.703 174.600 -0.877 0.000 1.171 235 S CA -0.570 57.071 58.200 -0.933 0.000 0.817 235 S CB 2.033 65.180 63.200 -0.090 0.000 1.150 235 S HN 0.222 nan 8.310 nan 0.000 0.478 236 E N 0.093 119.971 120.200 -0.537 0.000 2.398 236 E HA 0.425 4.774 4.350 -0.002 0.000 0.263 236 E C 0.538 177.076 176.600 -0.103 0.000 1.046 236 E CA -0.810 55.441 56.400 -0.249 0.000 0.908 236 E CB 0.162 29.873 29.700 0.018 0.000 0.963 236 E HN 0.831 nan 8.360 nan 0.000 0.431 237 c N 1.700 120.258 118.600 -0.069 0.000 2.517 237 c HA 0.773 5.341 4.570 -0.002 0.000 0.357 237 c C 0.107 174.221 174.090 0.040 0.000 1.485 237 c CA -0.902 55.416 56.329 -0.018 0.000 2.148 237 c CB -0.075 42.422 42.510 -0.022 0.000 2.019 237 c HN 0.602 nan 8.230 nan 0.000 0.576 238 V N -0.540 119.380 119.914 0.011 0.000 2.760 238 V HA 0.506 4.625 4.120 -0.002 0.000 0.309 238 V C -0.454 175.621 176.094 -0.030 0.000 1.077 238 V CA -0.248 62.026 62.300 -0.044 0.000 0.910 238 V CB 1.059 32.822 31.823 -0.101 0.000 1.008 238 V HN 1.168 nan 8.190 nan 0.000 0.424 239 c N 3.584 122.160 118.600 -0.040 0.000 2.456 239 c HA 0.719 5.288 4.570 -0.002 0.000 0.325 239 c C -0.309 173.801 174.090 0.034 0.000 1.217 239 c CA -0.441 55.910 56.329 0.037 0.000 1.687 239 c CB 0.829 43.412 42.510 0.121 0.000 2.270 239 c HN 1.025 nan 8.230 nan 0.000 0.499 240 H N 1.981 121.024 119.070 -0.045 0.000 2.840 240 H HA 0.248 4.802 4.556 -0.002 0.000 0.340 240 H C -0.362 174.938 175.328 -0.047 0.000 1.004 240 H CA -0.207 55.821 56.048 -0.034 0.000 1.288 240 H CB 0.680 30.424 29.762 -0.030 0.000 1.607 240 H HN 0.885 nan 8.280 nan 0.000 0.522 241 K N 3.398 123.575 120.400 -0.372 0.000 3.071 241 K HA -0.242 4.077 4.320 -0.002 0.000 0.265 241 K C 0.885 177.193 176.600 -0.486 0.000 1.060 241 K CA 0.907 56.983 56.287 -0.351 0.000 0.767 241 K CB -1.460 30.783 32.500 -0.429 0.000 1.241 241 K HN 1.102 nan 8.250 nan 0.000 0.486 242 G N -1.337 107.088 108.800 -0.624 0.000 2.253 242 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.251 242 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.251 242 G C 0.196 174.842 174.900 -0.422 0.000 0.998 242 G CA 0.116 44.570 45.100 -1.077 0.000 0.621 242 G HN 0.247 nan 8.290 nan 0.000 0.524 243 V N 1.486 121.275 119.914 -0.209 0.000 2.432 243 V HA 0.450 4.569 4.120 -0.002 0.000 0.271 243 V C 0.546 176.678 176.094 0.062 0.000 1.046 243 V CA -0.080 62.198 62.300 -0.036 0.000 0.945 243 V CB 1.160 32.992 31.823 0.016 0.000 0.992 243 V HN 0.493 nan 8.190 nan 0.000 0.471 244 c N 7.890 126.554 118.600 0.107 0.000 2.335 244 c HA 0.482 5.051 4.570 -0.002 0.000 0.318 244 c C -2.442 171.732 174.090 0.140 0.000 1.150 244 c CA -1.616 54.787 56.329 0.123 0.000 1.466 244 c CB 0.623 43.212 42.510 0.131 0.000 2.024 244 c HN 0.610 nan 8.230 nan 0.000 0.429 245 P HA 0.485 nan 4.420 nan 0.000 0.282 245 P C -0.803 176.439 177.300 -0.096 0.000 1.249 245 P CA -0.121 62.870 63.100 -0.182 0.000 0.806 245 P CB 0.980 32.489 31.700 -0.319 0.000 0.984 246 V N 3.215 123.068 119.914 -0.102 0.000 2.623 246 V HA 0.236 4.355 4.120 -0.002 0.000 0.304 246 V C -0.133 175.912 176.094 -0.082 0.000 1.054 246 V CA -0.805 61.487 62.300 -0.013 0.000 0.882 246 V CB 2.331 34.249 31.823 0.159 0.000 1.002 246 V HN 0.216 nan 8.190 nan 0.000 0.424 247 V N 6.003 125.864 119.914 -0.088 0.000 2.461 247 V HA 0.543 4.662 4.120 -0.002 0.000 0.275 247 V C 0.099 176.195 176.094 0.003 0.000 1.047 247 V CA -0.092 62.156 62.300 -0.087 0.000 0.955 247 V CB 1.112 32.872 31.823 -0.105 0.000 0.988 247 V HN 0.842 nan 8.190 nan 0.000 0.471 248 M N 3.360 123.002 119.600 0.070 0.000 2.619 248 M HA 0.646 5.125 4.480 -0.002 0.000 0.297 248 M C -0.648 175.792 176.300 0.234 0.000 1.229 248 M CA -0.380 55.024 55.300 0.174 0.000 0.860 248 M CB 2.887 35.689 32.600 0.337 0.000 1.741 248 M HN 0.578 nan 8.290 nan 0.000 0.462 249 T N 0.098 114.756 114.554 0.173 0.000 2.909 249 T HA 0.541 4.890 4.350 -0.002 0.000 0.299 249 T C -1.777 172.939 174.700 0.027 0.000 1.073 249 T CA -0.652 61.535 62.100 0.144 0.000 0.999 249 T CB 2.117 70.992 68.868 0.011 0.000 1.098 249 T HN 0.626 nan 8.240 nan 0.000 0.477 250 D N 0.074 120.491 120.400 0.027 0.000 2.970 250 D HA 0.616 5.255 4.640 -0.002 0.000 0.230 250 D C -0.110 176.170 176.300 -0.033 0.000 1.276 250 D CA 0.462 54.351 54.000 -0.185 0.000 0.910 250 D CB 1.581 41.913 40.800 -0.780 0.000 1.590 250 D HN 1.026 nan 8.370 nan 0.000 0.551 251 G N 2.699 111.474 108.800 -0.042 0.000 2.347 251 G HA2 0.073 4.031 3.960 -0.002 0.000 0.341 251 G HA3 0.073 4.031 3.960 -0.002 0.000 0.341 251 G C -2.952 171.945 174.900 -0.005 0.000 1.287 251 G CA -0.994 44.100 45.100 -0.011 0.000 0.984 251 G HN 0.415 nan 8.290 nan 0.000 0.526 252 P HA 0.370 nan 4.420 nan 0.000 0.266 252 P C 0.897 178.216 177.300 0.032 0.000 1.193 252 P CA 0.891 63.965 63.100 -0.044 0.000 0.770 252 P CB 0.878 32.498 31.700 -0.133 0.000 0.836 253 A N 3.181 126.002 122.820 0.002 0.000 2.067 253 A HA -0.127 4.191 4.320 -0.002 0.000 0.217 253 A C 1.189 178.698 177.584 -0.125 0.000 1.156 253 A CA 1.432 53.486 52.037 0.027 0.000 0.683 253 A CB -0.839 18.172 19.000 0.018 0.000 0.808 253 A HN 0.693 nan 8.150 nan 0.000 0.455 254 N N -1.382 117.206 118.700 -0.187 0.000 2.197 254 N HA 0.154 4.892 4.740 -0.002 0.000 0.228 254 N C -0.312 174.901 175.510 -0.496 0.000 1.212 254 N CA -0.285 52.645 53.050 -0.200 0.000 0.883 254 N CB 0.025 38.468 38.487 -0.073 0.000 1.107 254 N HN 0.336 nan 8.380 nan 0.000 0.519 255 N N 0.070 118.264 118.700 -0.842 0.000 3.277 255 N HA 0.208 4.947 4.740 -0.002 0.000 0.278 255 N C -1.403 173.352 175.510 -1.258 0.000 1.544 255 N CA -0.561 51.572 53.050 -1.528 0.000 0.869 255 N CB 1.910 39.946 38.487 -0.752 0.000 1.584 255 N HN -0.058 nan 8.380 nan 0.000 0.564 256 R N 0.722 120.380 120.500 -1.402 0.000 2.504 256 R HA 0.200 4.539 4.340 -0.002 0.000 0.291 256 R C -0.410 175.790 176.300 -0.165 0.000 0.974 256 R CA 0.491 56.286 56.100 -0.508 0.000 1.077 256 R CB -0.034 30.098 30.300 -0.279 0.000 0.926 256 R HN 0.523 nan 8.270 nan 0.000 0.407 257 A N 2.864 125.691 122.820 0.012 0.000 2.389 257 A HA 0.762 5.081 4.320 -0.002 0.000 0.293 257 A C -1.240 176.378 177.584 0.057 0.000 1.186 257 A CA -0.459 51.592 52.037 0.024 0.000 0.828 257 A CB 1.702 20.709 19.000 0.011 0.000 1.369 257 A HN 0.731 nan 8.150 nan 0.000 0.446 258 A N 0.581 123.477 122.820 0.127 0.000 2.316 258 A HA 0.620 4.938 4.320 -0.002 0.000 0.324 258 A C -0.161 177.592 177.584 0.281 0.000 1.375 258 A CA -0.227 51.928 52.037 0.197 0.000 0.882 258 A CB -0.289 18.886 19.000 0.292 0.000 1.152 258 A HN 0.646 nan 8.150 nan 0.000 0.512 259 T N 3.549 118.172 114.554 0.115 0.000 2.795 259 T HA 0.423 4.772 4.350 -0.002 0.000 0.282 259 T C -0.118 174.565 174.700 -0.028 0.000 0.980 259 T CA -0.269 61.878 62.100 0.077 0.000 1.012 259 T CB 0.709 69.569 68.868 -0.013 0.000 0.936 259 T HN 0.607 nan 8.240 nan 0.000 0.457 260 K N 2.548 122.912 120.400 -0.061 0.000 2.318 260 K HA 0.553 4.872 4.320 -0.002 0.000 0.249 260 K C -0.928 175.539 176.600 -0.221 0.000 0.942 260 K CA -1.075 55.065 56.287 -0.246 0.000 0.808 260 K CB 1.952 34.122 32.500 -0.549 0.000 1.189 260 K HN 0.305 nan 8.250 nan 0.000 0.428 261 I N 3.340 123.729 120.570 -0.301 0.000 2.321 261 I HA 0.382 4.551 4.170 -0.002 0.000 0.291 261 I C 0.160 176.024 176.117 -0.421 0.000 0.998 261 I CA -0.815 60.240 61.300 -0.408 0.000 1.227 261 I CB 0.389 38.050 38.000 -0.564 0.000 1.368 261 I HN 0.477 nan 8.210 nan 0.000 0.466 262 I N 6.469 126.783 120.570 -0.426 0.000 2.441 262 I HA 0.326 4.495 4.170 -0.002 0.000 0.295 262 I C -0.972 174.770 176.117 -0.624 0.000 0.994 262 I CA -0.778 60.256 61.300 -0.442 0.000 1.144 262 I CB 1.600 39.393 38.000 -0.344 0.000 1.314 262 I HN 0.322 nan 8.210 nan 0.000 0.445 263 Y N 5.300 125.339 120.300 -0.435 0.000 2.331 263 Y HA 0.500 5.048 4.550 -0.002 0.000 0.338 263 Y C -0.500 175.129 175.900 -0.452 0.000 0.976 263 Y CA -0.446 57.478 58.100 -0.293 0.000 1.137 263 Y CB 1.127 39.478 38.460 -0.182 0.000 1.172 263 Y HN 0.286 nan 8.280 nan 0.000 0.478 264 F N 2.361 122.334 119.950 0.038 0.000 2.507 264 F HA 0.591 5.116 4.527 -0.002 0.000 0.327 264 F C -0.112 175.651 175.800 -0.061 0.000 1.068 264 F CA -1.096 56.893 58.000 -0.019 0.000 0.965 264 F CB 1.909 40.891 39.000 -0.030 0.000 1.192 264 F HN 0.198 nan 8.300 nan 0.000 0.476 265 K N 1.632 122.066 120.400 0.056 0.000 2.565 265 K HA 0.272 4.590 4.320 -0.002 0.000 0.249 265 K C -0.777 175.698 176.600 -0.208 0.000 0.958 265 K CA -0.444 55.783 56.287 -0.100 0.000 0.806 265 K CB 1.049 33.469 32.500 -0.134 0.000 1.194 265 K HN 0.769 nan 8.250 nan 0.000 0.434 266 E N 2.512 122.415 120.200 -0.495 0.000 2.328 266 E HA -0.292 4.057 4.350 -0.002 0.000 0.233 266 E C 0.548 176.718 176.600 -0.717 0.000 1.219 266 E CA 0.776 56.455 56.400 -1.202 0.000 0.717 266 E CB -1.520 27.781 29.700 -0.665 0.000 1.210 266 E HN 1.144 nan 8.360 nan 0.000 0.381 267 G N -0.285 108.311 108.800 -0.340 0.000 2.184 267 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.264 267 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.264 267 G C 0.194 175.179 174.900 0.142 0.000 0.975 267 G CA 0.824 45.902 45.100 -0.038 0.000 0.642 267 G HN 0.301 nan 8.290 nan 0.000 0.536 268 K N 0.067 120.531 120.400 0.107 0.000 2.159 268 K HA 0.625 4.944 4.320 -0.002 0.000 0.266 268 K C 0.399 177.056 176.600 0.094 0.000 0.975 268 K CA -0.926 55.422 56.287 0.102 0.000 0.865 268 K CB 1.661 34.165 32.500 0.007 0.000 1.087 268 K HN 0.205 nan 8.250 nan 0.000 0.446 269 I N 3.878 124.455 120.570 0.012 0.000 2.581 269 I HA -0.112 4.057 4.170 -0.002 0.000 0.285 269 I C 1.332 177.362 176.117 -0.144 0.000 1.129 269 I CA 0.141 61.317 61.300 -0.206 0.000 1.397 269 I CB 0.638 38.526 38.000 -0.187 0.000 1.399 269 I HN 0.522 nan 8.210 nan 0.000 0.537 270 Q N 5.211 124.913 119.800 -0.164 0.000 2.297 270 Q HA 0.183 4.521 4.340 -0.002 0.000 0.203 270 Q C 0.369 176.309 176.000 -0.099 0.000 0.931 270 Q CA 0.796 56.536 55.803 -0.103 0.000 0.885 270 Q CB 0.451 29.140 28.738 -0.083 0.000 0.991 270 Q HN 0.597 nan 8.270 nan 0.000 0.498 271 K N -0.322 120.027 120.400 -0.086 0.000 2.578 271 K HA 0.467 4.786 4.320 -0.002 0.000 0.269 271 K C -1.732 174.861 176.600 -0.013 0.000 0.941 271 K CA -0.333 55.925 56.287 -0.049 0.000 0.847 271 K CB 1.482 33.930 32.500 -0.086 0.000 1.397 271 K HN -0.084 nan 8.250 nan 0.000 0.422 272 I N 2.044 122.586 120.570 -0.048 0.000 2.569 272 I HA 0.401 4.569 4.170 -0.002 0.000 0.296 272 I C -0.812 175.271 176.117 -0.057 0.000 1.028 272 I CA -0.699 60.545 61.300 -0.093 0.000 1.082 272 I CB 2.239 40.128 38.000 -0.184 0.000 1.264 272 I HN 0.544 nan 8.210 nan 0.000 0.429 273 E N 3.936 124.097 120.200 -0.066 0.000 2.290 273 E HA 0.310 4.658 4.350 -0.002 0.000 0.274 273 E C -1.381 175.172 176.600 -0.078 0.000 0.889 273 E CA -0.753 55.644 56.400 -0.005 0.000 0.760 273 E CB 2.702 32.496 29.700 0.157 0.000 1.206 273 E HN 0.494 nan 8.360 nan 0.000 0.419 274 E N 1.432 121.600 120.200 -0.053 0.000 2.373 274 E HA 0.085 4.434 4.350 -0.002 0.000 0.267 274 E C -0.404 176.229 176.600 0.056 0.000 1.032 274 E CA -0.498 55.865 56.400 -0.062 0.000 0.889 274 E CB 0.650 30.322 29.700 -0.046 0.000 0.984 274 E HN 0.215 nan 8.360 nan 0.000 0.425 275 L N 2.865 124.096 121.223 0.013 0.000 2.678 275 L HA 0.010 4.349 4.340 -0.002 0.000 0.285 275 L C -0.424 176.581 176.870 0.225 0.000 1.233 275 L CA 0.916 55.833 54.840 0.127 0.000 0.920 275 L CB -0.217 41.871 42.059 0.049 0.000 1.176 275 L HN 0.576 nan 8.230 nan 0.000 0.495 276 A N 3.451 126.500 122.820 0.382 0.000 2.344 276 A HA 0.956 5.275 4.320 -0.002 0.000 0.307 276 A C 0.364 177.971 177.584 0.038 0.000 1.151 276 A CA 0.006 52.077 52.037 0.056 0.000 0.842 276 A CB 0.831 19.718 19.000 -0.189 0.000 1.350 276 A HN 1.810 nan 8.150 nan 0.000 0.459 277 G N -0.014 108.783 108.800 -0.005 0.000 2.660 277 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.215 277 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.215 277 G C -0.033 174.900 174.900 0.054 0.000 1.345 277 G CA 0.145 45.252 45.100 0.013 0.000 0.877 277 G HN 0.863 nan 8.290 nan 0.000 0.549 278 N N 0.828 119.569 118.700 0.068 0.000 2.353 278 N HA 0.354 5.093 4.740 -0.002 0.000 0.185 278 N C 1.167 176.793 175.510 0.192 0.000 1.098 278 N CA 0.898 54.024 53.050 0.126 0.000 0.872 278 N CB 0.282 38.851 38.487 0.136 0.000 0.970 278 N HN 1.125 nan 8.380 nan 0.000 0.467 279 A N 0.810 123.661 122.820 0.051 0.000 2.524 279 A HA 0.053 4.372 4.320 -0.002 0.000 0.250 279 A C 1.058 178.725 177.584 0.139 0.000 1.078 279 A CA 0.069 52.057 52.037 -0.081 0.000 0.761 279 A CB 0.326 19.189 19.000 -0.229 0.000 1.012 279 A HN 0.230 nan 8.150 nan 0.000 0.500 280 Q N -0.020 119.960 119.800 0.299 0.000 2.402 280 Q HA 0.075 4.414 4.340 -0.002 0.000 0.206 280 Q C -0.322 175.973 176.000 0.491 0.000 0.919 280 Q CA 0.698 56.720 55.803 0.366 0.000 0.923 280 Q CB 0.314 29.236 28.738 0.306 0.000 1.048 280 Q HN 0.900 nan 8.270 nan 0.000 0.515 281 H N -0.723 118.516 119.070 0.281 0.000 3.123 281 H HA 0.355 4.910 4.556 -0.002 0.000 0.346 281 H C -1.838 173.566 175.328 0.127 0.000 1.138 281 H CA -0.594 55.606 56.048 0.252 0.000 1.273 281 H CB 1.073 31.067 29.762 0.387 0.000 1.926 281 H HN -0.117 nan 8.280 nan 0.000 0.524 282 I N 4.270 124.663 120.570 -0.294 0.000 2.512 282 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 282 I C -0.780 175.226 176.117 -0.184 0.000 1.069 282 I CA -0.359 60.847 61.300 -0.157 0.000 1.056 282 I CB 1.656 39.587 38.000 -0.114 0.000 1.229 282 I HN 0.720 nan 8.210 nan 0.000 0.429 283 E N 4.611 124.780 120.200 -0.052 0.000 2.366 283 E HA 0.378 4.727 4.350 -0.002 0.000 0.278 283 E C -0.968 175.627 176.600 -0.008 0.000 0.923 283 E CA -0.769 55.625 56.400 -0.009 0.000 0.761 283 E CB 2.270 32.013 29.700 0.071 0.000 1.231 283 E HN 0.444 nan 8.360 nan 0.000 0.443 284 E N 0.217 120.415 120.200 -0.003 0.000 2.246 284 E HA -0.203 4.146 4.350 -0.002 0.000 0.211 284 E C -0.960 175.613 176.600 -0.045 0.000 1.278 284 E CA 0.015 56.402 56.400 -0.023 0.000 0.694 284 E CB -1.557 28.104 29.700 -0.065 0.000 1.166 284 E HN 0.365 nan 8.360 nan 0.000 0.370 285 c N 1.417 119.992 118.600 -0.042 0.000 2.632 285 c HA 0.226 4.795 4.570 -0.002 0.000 0.415 285 c C 1.153 175.224 174.090 -0.032 0.000 1.332 285 c CA -0.373 55.930 56.329 -0.044 0.000 1.874 285 c CB 0.530 43.006 42.510 -0.057 0.000 2.596 285 c HN 0.376 nan 8.230 nan 0.000 0.590 286 S N 2.172 117.868 115.700 -0.007 0.000 2.422 286 S HA 0.425 4.894 4.470 -0.002 0.000 0.298 286 S C -0.294 174.329 174.600 0.039 0.000 1.118 286 S CA -0.446 57.770 58.200 0.027 0.000 1.083 286 S CB 0.280 63.520 63.200 0.065 0.000 0.971 286 S HN 0.837 nan 8.310 nan 0.000 0.478 287 c N 3.715 122.349 118.600 0.056 0.000 2.507 287 c HA 0.875 5.444 4.570 -0.002 0.000 0.319 287 c C -0.636 173.560 174.090 0.176 0.000 1.208 287 c CA -1.006 55.345 56.329 0.036 0.000 1.619 287 c CB 0.013 42.508 42.510 -0.024 0.000 2.230 287 c HN 0.961 nan 8.230 nan 0.000 0.492 288 Y N -0.368 119.988 120.300 0.093 0.000 2.581 288 Y HA 0.791 5.340 4.550 -0.002 0.000 0.337 288 Y C -0.309 175.709 175.900 0.197 0.000 1.108 288 Y CA -0.873 57.372 58.100 0.242 0.000 1.033 288 Y CB 0.860 39.531 38.460 0.350 0.000 1.318 288 Y HN 0.836 nan 8.280 nan 0.000 0.459 289 G N 0.581 109.508 108.800 0.211 0.000 2.453 289 G HA2 0.856 4.815 3.960 -0.002 0.000 0.323 289 G HA3 0.856 4.815 3.960 -0.002 0.000 0.323 289 G C -1.630 173.523 174.900 0.423 0.000 1.198 289 G CA -0.660 44.489 45.100 0.082 0.000 0.959 289 G HN 1.481 nan 8.290 nan 0.000 0.482 290 A N -0.572 122.467 122.820 0.366 0.000 2.582 290 A HA 0.716 5.034 4.320 -0.002 0.000 0.297 290 A C 0.515 178.258 177.584 0.265 0.000 1.059 290 A CA 0.413 52.756 52.037 0.510 0.000 0.705 290 A CB 0.786 20.116 19.000 0.550 0.000 1.279 290 A HN 2.602 nan 8.150 nan 0.000 0.404 291 G N 0.378 109.300 108.800 0.203 0.000 2.305 291 G HA2 0.207 4.166 3.960 -0.002 0.000 0.287 291 G HA3 0.207 4.166 3.960 -0.002 0.000 0.287 291 G C 1.797 176.729 174.900 0.052 0.000 1.036 291 G CA 1.612 46.773 45.100 0.101 0.000 0.887 291 G HN 2.995 nan 8.290 nan 0.000 0.505 292 G N -3.375 105.446 108.800 0.035 0.000 2.184 292 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.264 292 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.264 292 G C 0.374 175.151 174.900 -0.204 0.000 0.975 292 G CA 0.730 45.750 45.100 -0.132 0.000 0.642 292 G HN 1.688 nan 8.290 nan 0.000 0.536 293 V N 0.812 120.670 119.914 -0.093 0.000 2.769 293 V HA 0.717 4.836 4.120 -0.002 0.000 0.312 293 V C 0.178 176.208 176.094 -0.106 0.000 1.061 293 V CA -0.878 61.370 62.300 -0.086 0.000 0.931 293 V CB 2.070 33.871 31.823 -0.037 0.000 1.010 293 V HN 0.272 nan 8.190 nan 0.000 0.433 294 I N 3.705 124.199 120.570 -0.127 0.000 2.378 294 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 294 I C -0.163 175.815 176.117 -0.231 0.000 0.992 294 I CA -0.497 60.689 61.300 -0.190 0.000 1.154 294 I CB 1.535 39.459 38.000 -0.127 0.000 1.315 294 I HN 0.440 nan 8.210 nan 0.000 0.448 295 K N 5.309 125.448 120.400 -0.435 0.000 2.235 295 K HA 0.580 4.898 4.320 -0.002 0.000 0.266 295 K C -1.358 175.080 176.600 -0.270 0.000 0.980 295 K CA -0.522 55.562 56.287 -0.338 0.000 0.849 295 K CB 1.647 33.945 32.500 -0.335 0.000 1.098 295 K HN 0.551 nan 8.250 nan 0.000 0.445 296 c N 4.003 122.524 118.600 -0.130 0.000 2.322 296 c HA 0.522 5.091 4.570 -0.002 0.000 0.324 296 c C -0.358 173.703 174.090 -0.049 0.000 1.284 296 c CA -0.925 55.356 56.329 -0.079 0.000 1.606 296 c CB -0.260 42.202 42.510 -0.082 0.000 2.251 296 c HN 0.668 nan 8.230 nan 0.000 0.502 297 I N 3.047 123.605 120.570 -0.020 0.000 2.389 297 I HA 0.496 4.665 4.170 -0.002 0.000 0.288 297 I C 0.232 176.333 176.117 -0.028 0.000 0.999 297 I CA 0.483 61.771 61.300 -0.021 0.000 1.129 297 I CB 0.819 38.818 38.000 -0.002 0.000 1.288 297 I HN 0.744 nan 8.210 nan 0.000 0.444 298 c N 4.155 122.728 118.600 -0.045 0.000 3.017 298 c HA 0.675 5.244 4.570 -0.002 0.000 0.380 298 c C 0.133 174.212 174.090 -0.018 0.000 1.583 298 c CA -1.075 55.230 56.329 -0.040 0.000 1.616 298 c CB 1.829 44.306 42.510 -0.055 0.000 2.145 298 c HN 0.723 nan 8.230 nan 0.000 0.466 299 R N 1.355 121.858 120.500 0.004 0.000 2.337 299 R HA 0.313 4.652 4.340 -0.002 0.000 0.319 299 R C -1.372 175.011 176.300 0.137 0.000 0.954 299 R CA -0.037 56.095 56.100 0.053 0.000 0.840 299 R CB 0.618 30.936 30.300 0.031 0.000 1.164 299 R HN 0.842 nan 8.270 nan 0.000 0.472 300 D N 3.369 123.877 120.400 0.181 0.000 2.352 300 D HA 0.006 4.645 4.640 -0.002 0.000 0.245 300 D C 0.000 176.471 176.300 0.284 0.000 1.224 300 D CA 0.013 54.203 54.000 0.318 0.000 0.879 300 D CB 0.996 41.994 40.800 0.329 0.000 1.057 300 D HN 0.639 nan 8.370 nan 0.000 0.491 301 N N 3.302 122.208 118.700 0.344 0.000 2.336 301 N HA 0.020 4.759 4.740 -0.002 0.000 0.189 301 N C 0.807 176.316 175.510 -0.001 0.000 1.113 301 N CA -0.102 53.025 53.050 0.127 0.000 0.858 301 N CB 0.113 38.695 38.487 0.158 0.000 0.970 301 N HN 0.477 nan 8.380 nan 0.000 0.471 302 W N 0.845 121.942 121.300 -0.338 0.000 2.519 302 W HA 0.208 4.867 4.660 -0.001 0.000 0.313 302 W C 1.184 177.643 176.519 -0.101 0.000 1.156 302 W CA 1.448 58.609 57.345 -0.307 0.000 1.394 302 W CB -0.072 29.195 29.460 -0.322 0.000 1.154 302 W HN -0.121 nan 8.180 nan 0.000 0.498 303 K N -1.875 118.524 120.400 -0.002 0.000 2.556 303 K HA 0.242 4.561 4.320 -0.002 0.000 0.201 303 K C 0.845 177.397 176.600 -0.080 0.000 1.423 303 K CA 0.491 56.667 56.287 -0.184 0.000 1.010 303 K CB 0.559 32.763 32.500 -0.493 0.000 1.409 303 K HN -0.063 nan 8.250 nan 0.000 0.538 304 G N 0.612 109.415 108.800 0.004 0.000 2.353 304 G HA2 0.404 4.362 3.960 -0.002 0.000 0.284 304 G HA3 0.404 4.362 3.960 -0.002 0.000 0.284 304 G C 0.445 175.382 174.900 0.062 0.000 1.172 304 G CA -0.177 44.937 45.100 0.024 0.000 0.854 304 G HN 0.204 nan 8.290 nan 0.000 0.485 305 A N 2.722 125.553 122.820 0.017 0.000 2.238 305 A HA 0.147 4.465 4.320 -0.002 0.000 0.210 305 A C 1.261 178.868 177.584 0.038 0.000 1.179 305 A CA -0.010 52.043 52.037 0.026 0.000 0.827 305 A CB -0.283 18.718 19.000 0.002 0.000 0.856 305 A HN 0.709 nan 8.150 nan 0.000 0.488 306 N N 0.331 119.066 118.700 0.057 0.000 2.515 306 N HA 0.247 4.986 4.740 -0.002 0.000 0.279 306 N C -0.636 175.009 175.510 0.225 0.000 1.164 306 N CA -0.420 52.696 53.050 0.109 0.000 0.982 306 N CB 0.550 39.090 38.487 0.090 0.000 1.170 306 N HN 0.140 nan 8.380 nan 0.000 0.474 307 R N 0.435 121.029 120.500 0.156 0.000 2.312 307 R HA 0.386 4.724 4.340 -0.002 0.000 0.311 307 R C -2.220 174.075 176.300 -0.009 0.000 1.004 307 R CA -1.576 54.572 56.100 0.080 0.000 0.902 307 R CB 0.951 31.257 30.300 0.011 0.000 1.073 307 R HN 0.471 nan 8.270 nan 0.000 0.457 308 P HA 0.035 nan 4.420 nan 0.000 0.269 308 P C -0.899 176.275 177.300 -0.210 0.000 1.215 308 P CA -0.151 62.666 63.100 -0.472 0.000 0.780 308 P CB 0.712 32.154 31.700 -0.431 0.000 0.898 309 V N 3.908 123.713 119.914 -0.181 0.000 2.525 309 V HA 0.383 4.501 4.120 -0.002 0.000 0.299 309 V C -0.021 176.034 176.094 -0.064 0.000 1.034 309 V CA -0.374 61.876 62.300 -0.083 0.000 0.863 309 V CB 1.564 33.366 31.823 -0.034 0.000 0.999 309 V HN 0.350 nan 8.190 nan 0.000 0.423 310 I N 3.532 124.073 120.570 -0.048 0.000 2.339 310 I HA 0.448 4.617 4.170 -0.002 0.000 0.290 310 I C 0.158 176.269 176.117 -0.011 0.000 0.994 310 I CA -0.139 61.157 61.300 -0.007 0.000 1.191 310 I CB 1.956 39.941 38.000 -0.026 0.000 1.343 310 I HN 0.498 nan 8.210 nan 0.000 0.458 311 T N 7.259 121.826 114.554 0.021 0.000 2.767 311 T HA 0.604 4.953 4.350 -0.002 0.000 0.284 311 T C -0.128 174.600 174.700 0.047 0.000 0.973 311 T CA -0.248 61.854 62.100 0.003 0.000 0.996 311 T CB 0.809 69.677 68.868 0.001 0.000 0.927 311 T HN 0.280 nan 8.240 nan 0.000 0.456 312 I N 2.744 123.329 120.570 0.024 0.000 2.418 312 I HA 0.247 4.416 4.170 -0.002 0.000 0.287 312 I C -0.104 176.037 176.117 0.040 0.000 1.008 312 I CA -0.817 60.531 61.300 0.080 0.000 1.104 312 I CB 1.686 39.719 38.000 0.055 0.000 1.264 312 I HN 0.504 nan 8.210 nan 0.000 0.438 313 D N 9.213 129.642 120.400 0.048 0.000 2.336 313 D HA 0.158 4.797 4.640 -0.002 0.000 0.249 313 D C -1.725 174.582 176.300 0.013 0.000 1.213 313 D CA -1.628 52.367 54.000 -0.008 0.000 0.870 313 D CB 1.709 42.491 40.800 -0.030 0.000 1.076 313 D HN 0.252 nan 8.370 nan 0.000 0.483 314 P HA 0.050 nan 4.420 nan 0.000 0.245 314 P C 0.635 177.957 177.300 0.036 0.000 1.206 314 P CA 0.491 63.631 63.100 0.067 0.000 0.781 314 P CB 0.709 32.449 31.700 0.067 0.000 0.994 315 E N -0.441 119.756 120.200 -0.005 0.000 2.099 315 E HA 0.130 4.479 4.350 -0.002 0.000 0.191 315 E C 1.948 178.502 176.600 -0.076 0.000 0.962 315 E CA 0.761 57.164 56.400 0.004 0.000 0.826 315 E CB -0.254 29.475 29.700 0.048 0.000 0.788 315 E HN 0.171 nan 8.360 nan 0.000 0.461 316 M N 0.043 119.587 119.600 -0.095 0.000 2.558 316 M HA 0.099 4.577 4.480 -0.002 0.000 0.255 316 M C 0.080 176.251 176.300 -0.215 0.000 1.113 316 M CA 0.381 55.610 55.300 -0.119 0.000 1.097 316 M CB 0.104 32.653 32.600 -0.085 0.000 1.426 316 M HN 0.099 nan 8.290 nan 0.000 0.488 317 M N 2.001 121.413 119.600 -0.313 0.000 2.350 317 M HA -0.169 4.309 4.480 -0.002 0.000 0.190 317 M C -0.270 175.737 176.300 -0.488 0.000 0.710 317 M CA 0.626 55.473 55.300 -0.755 0.000 0.495 317 M CB -2.289 29.630 32.600 -1.135 0.000 1.136 317 M HN 0.387 nan 8.290 nan 0.000 0.901 318 T N -2.723 111.759 114.554 -0.121 0.000 2.887 318 T HA 0.911 5.260 4.350 -0.002 0.000 0.292 318 T C -0.612 174.196 174.700 0.181 0.000 1.087 318 T CA -0.802 61.325 62.100 0.045 0.000 1.009 318 T CB 2.923 71.768 68.868 -0.039 0.000 1.203 318 T HN 0.558 nan 8.240 nan 0.000 0.518 319 H N -0.845 118.252 119.070 0.045 0.000 3.017 319 H HA 0.742 5.297 4.556 -0.002 0.000 0.346 319 H C -1.458 173.873 175.328 0.005 0.000 1.286 319 H CA -0.685 55.382 56.048 0.032 0.000 1.120 319 H CB 1.614 31.404 29.762 0.047 0.000 1.860 319 H HN 1.039 nan 8.280 nan 0.000 0.542 320 T N -0.680 113.822 114.554 -0.086 0.000 2.883 320 T HA 0.623 4.972 4.350 -0.002 0.000 0.296 320 T C -0.523 174.203 174.700 0.044 0.000 1.117 320 T CA -0.499 61.530 62.100 -0.118 0.000 1.006 320 T CB 1.703 70.531 68.868 -0.066 0.000 1.191 320 T HN 0.965 nan 8.240 nan 0.000 0.508 321 S N 0.339 116.052 115.700 0.023 0.000 2.564 321 S HA 0.906 5.375 4.470 -0.002 0.000 0.274 321 S C -0.955 173.643 174.600 -0.003 0.000 1.124 321 S CA -0.807 57.407 58.200 0.025 0.000 0.869 321 S CB 2.258 65.488 63.200 0.050 0.000 1.105 321 S HN 1.371 nan 8.310 nan 0.000 0.472 322 K N 0.242 120.615 120.400 -0.045 0.000 2.410 322 K HA 0.434 4.753 4.320 -0.002 0.000 0.261 322 K C -1.839 174.670 176.600 -0.151 0.000 0.847 322 K CA -0.951 55.336 56.287 0.001 0.000 0.673 322 K CB 0.207 32.745 32.500 0.065 0.000 1.377 322 K HN 0.554 nan 8.250 nan 0.000 0.330 323 Y N 0.673 120.983 120.300 0.016 0.000 2.509 323 Y HA 0.423 4.972 4.550 -0.002 0.000 0.341 323 Y C 0.208 176.112 175.900 0.007 0.000 1.038 323 Y CA -1.031 57.076 58.100 0.011 0.000 1.089 323 Y CB 1.640 40.102 38.460 0.003 0.000 1.241 323 Y HN 0.317 nan 8.280 nan 0.000 0.468 324 L N 2.154 123.462 121.223 0.142 0.000 2.601 324 L HA -0.191 4.147 4.340 -0.002 0.000 0.277 324 L C 0.623 177.547 176.870 0.091 0.000 1.219 324 L CA 0.059 54.953 54.840 0.090 0.000 0.915 324 L CB 0.286 42.380 42.059 0.058 0.000 1.160 324 L HN 0.977 nan 8.230 nan 0.000 0.494 325 c N 1.485 120.120 118.600 0.059 0.000 2.457 325 c HA -0.085 4.483 4.570 -0.002 0.000 0.278 325 c C 1.856 175.956 174.090 0.017 0.000 1.309 325 c CA 0.080 56.432 56.329 0.038 0.000 1.735 325 c CB -0.472 42.055 42.510 0.028 0.000 1.992 325 c HN 0.893 nan 8.230 nan 0.000 0.493 326 S N 1.390 117.097 115.700 0.010 0.000 2.558 326 S HA -0.035 4.434 4.470 -0.002 0.000 0.291 326 S C 1.535 176.127 174.600 -0.013 0.000 1.306 326 S CA -0.017 58.179 58.200 -0.007 0.000 1.056 326 S CB 0.403 63.594 63.200 -0.016 0.000 0.836 326 S HN 0.688 nan 8.310 nan 0.000 0.504 327 K N 2.979 123.366 120.400 -0.021 0.000 2.280 327 K HA -0.035 4.284 4.320 -0.002 0.000 0.202 327 K C 0.215 176.797 176.600 -0.030 0.000 1.047 327 K CA 0.890 57.161 56.287 -0.026 0.000 0.942 327 K CB -0.426 32.057 32.500 -0.027 0.000 0.739 327 K HN 0.427 nan 8.250 nan 0.000 0.457 328 V N 3.852 123.746 119.914 -0.034 0.000 2.377 328 V HA 0.082 4.200 4.120 -0.002 0.000 0.254 328 V C 0.306 176.376 176.094 -0.041 0.000 1.060 328 V CA -0.032 62.243 62.300 -0.042 0.000 1.068 328 V CB -0.293 31.499 31.823 -0.053 0.000 1.113 328 V HN 0.192 nan 8.190 nan 0.000 0.484 329 L N 5.060 126.261 121.223 -0.037 0.000 2.331 329 L HA 0.333 4.672 4.340 -0.002 0.000 0.278 329 L C 1.290 178.134 176.870 -0.043 0.000 1.106 329 L CA 0.039 54.862 54.840 -0.029 0.000 0.824 329 L CB 1.124 43.170 42.059 -0.022 0.000 1.142 329 L HN 0.746 nan 8.230 nan 0.000 0.443 330 T N -3.574 110.955 114.554 -0.041 0.000 3.084 330 T HA 0.133 4.481 4.350 -0.002 0.000 0.270 330 T C 0.215 174.892 174.700 -0.039 0.000 1.008 330 T CA -0.527 61.531 62.100 -0.070 0.000 0.900 330 T CB 0.052 68.849 68.868 -0.118 0.000 1.084 330 T HN 0.413 nan 8.240 nan 0.000 0.538 331 D N 1.617 122.015 120.400 -0.003 0.000 2.348 331 D HA 0.481 5.119 4.640 -0.002 0.000 0.249 331 D C -0.446 175.872 176.300 0.030 0.000 1.110 331 D CA 0.044 54.057 54.000 0.023 0.000 0.967 331 D CB 1.884 42.712 40.800 0.046 0.000 1.139 331 D HN 0.140 nan 8.370 nan 0.000 0.466 332 T N 0.578 115.165 114.554 0.056 0.000 2.885 332 T HA 0.421 4.770 4.350 -0.002 0.000 0.285 332 T C -0.855 173.888 174.700 0.073 0.000 1.019 332 T CA -0.559 61.582 62.100 0.068 0.000 1.010 332 T CB 1.050 69.976 68.868 0.096 0.000 1.022 332 T HN 0.404 nan 8.240 nan 0.000 0.466 333 S N 2.252 117.990 115.700 0.064 0.000 3.984 333 S HA -0.166 4.302 4.470 -0.002 0.000 0.510 333 S C 0.083 174.703 174.600 0.032 0.000 0.814 333 S CA 0.490 58.719 58.200 0.047 0.000 1.277 333 S CB -0.726 62.502 63.200 0.046 0.000 1.820 333 S HN 0.896 nan 8.310 nan 0.000 0.521 334 R N 2.050 122.563 120.500 0.021 0.000 2.740 334 R HA 0.795 5.134 4.340 -0.002 0.000 0.273 334 R C -3.315 172.985 176.300 0.001 0.000 0.998 334 R CA -2.383 53.722 56.100 0.008 0.000 0.900 334 R CB 1.297 31.598 30.300 0.002 0.000 1.223 334 R HN 0.266 nan 8.270 nan 0.000 0.466 335 P HA 0.059 nan 4.420 nan 0.000 0.277 335 P C -0.798 176.494 177.300 -0.013 0.000 1.276 335 P CA -0.539 62.554 63.100 -0.011 0.000 0.788 335 P CB 0.319 32.008 31.700 -0.019 0.000 1.114 336 N N 0.337 119.029 118.700 -0.014 0.000 2.329 336 N HA -0.018 4.721 4.740 -0.002 0.000 0.237 336 N C -0.134 175.363 175.510 -0.022 0.000 1.258 336 N CA 0.549 53.589 53.050 -0.017 0.000 0.866 336 N CB -0.583 37.895 38.487 -0.016 0.000 1.102 336 N HN 0.320 nan 8.380 nan 0.000 0.440 337 D N 1.910 122.296 120.400 -0.024 0.000 2.450 337 D HA 0.089 4.727 4.640 -0.002 0.000 0.247 337 D C -1.610 174.675 176.300 -0.026 0.000 1.162 337 D CA -0.461 53.523 54.000 -0.027 0.000 0.879 337 D CB 0.136 40.918 40.800 -0.029 0.000 1.163 337 D HN 0.343 nan 8.370 nan 0.000 0.472 338 P HA 0.038 nan 4.420 nan 0.000 0.275 338 P C 0.868 178.152 177.300 -0.027 0.000 1.266 338 P CA -0.271 62.812 63.100 -0.029 0.000 0.793 338 P CB 0.472 32.151 31.700 -0.035 0.000 1.074 339 T N -2.598 111.941 114.554 -0.025 0.000 2.867 339 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 339 T C 0.537 175.222 174.700 -0.024 0.000 1.057 339 T CA 0.859 62.945 62.100 -0.023 0.000 1.136 339 T CB -0.754 68.101 68.868 -0.021 0.000 0.874 339 T HN 0.423 nan 8.240 nan 0.000 0.466 340 N N 0.517 119.201 118.700 -0.027 0.000 2.314 340 N HA 0.600 5.338 4.740 -0.002 0.000 0.294 340 N C 0.209 175.700 175.510 -0.032 0.000 1.029 340 N CA -0.602 52.431 53.050 -0.027 0.000 0.845 340 N CB 1.919 40.390 38.487 -0.026 0.000 1.321 340 N HN 0.336 nan 8.380 nan 0.000 0.481 341 G N 0.349 109.132 108.800 -0.028 0.000 2.489 341 G HA2 0.191 4.149 3.960 -0.002 0.000 0.271 341 G HA3 0.191 4.149 3.960 -0.002 0.000 0.271 341 G C -0.649 174.228 174.900 -0.038 0.000 1.427 341 G CA -0.274 44.807 45.100 -0.031 0.000 1.057 341 G HN 0.657 nan 8.290 nan 0.000 0.532 342 N N -2.352 116.322 118.700 -0.042 0.000 2.599 342 N HA 0.178 4.916 4.740 -0.002 0.000 0.283 342 N C 0.570 176.067 175.510 -0.021 0.000 1.160 342 N CA -0.756 52.260 53.050 -0.058 0.000 0.869 342 N CB 0.917 39.331 38.487 -0.121 0.000 1.448 342 N HN 0.316 nan 8.380 nan 0.000 0.535 343 c N 1.136 119.746 118.600 0.018 0.000 2.419 343 c HA -0.011 4.558 4.570 -0.002 0.000 0.281 343 c C 1.024 175.191 174.090 0.129 0.000 1.336 343 c CA 0.510 56.884 56.329 0.075 0.000 1.770 343 c CB -0.521 42.020 42.510 0.051 0.000 1.929 343 c HN 0.724 nan 8.230 nan 0.000 0.509 344 D N -0.459 119.975 120.400 0.056 0.000 2.540 344 D HA 0.404 5.043 4.640 -0.002 0.000 0.229 344 D C 0.152 176.455 176.300 0.005 0.000 1.250 344 D CA 0.427 54.481 54.000 0.090 0.000 0.817 344 D CB 0.781 41.610 40.800 0.049 0.000 1.060 344 D HN 0.473 nan 8.370 nan 0.000 0.508 345 A N 1.564 124.242 122.820 -0.237 0.000 2.604 345 A HA 0.567 4.885 4.320 -0.002 0.000 0.295 345 A C -2.876 174.179 177.584 -0.882 0.000 1.067 345 A CA -1.180 50.609 52.037 -0.414 0.000 0.683 345 A CB 1.857 20.722 19.000 -0.226 0.000 1.281 345 A HN -0.249 nan 8.150 nan 0.000 0.407 346 P HA 0.346 nan 4.420 nan 0.000 0.271 346 P C -0.778 176.287 177.300 -0.391 0.000 1.216 346 P CA 0.410 63.075 63.100 -0.726 0.000 0.771 346 P CB 0.471 31.944 31.700 -0.378 0.000 0.864 347 I N 3.085 123.488 120.570 -0.279 0.000 2.321 347 I HA 0.190 4.359 4.170 -0.002 0.000 0.291 347 I C 1.331 177.372 176.117 -0.125 0.000 0.998 347 I CA -0.274 60.924 61.300 -0.171 0.000 1.227 347 I CB 1.362 39.288 38.000 -0.124 0.000 1.368 347 I HN 0.344 nan 8.210 nan 0.000 0.466 348 T N 2.336 116.821 114.554 -0.115 0.000 2.881 348 T HA 0.880 5.229 4.350 -0.002 0.000 0.278 348 T C 0.247 174.912 174.700 -0.059 0.000 0.982 348 T CA -0.256 61.789 62.100 -0.091 0.000 0.989 348 T CB 1.873 70.677 68.868 -0.107 0.000 1.058 348 T HN 1.059 nan 8.240 nan 0.000 0.529 349 G N -1.445 107.330 108.800 -0.041 0.000 2.423 349 G HA2 0.502 4.461 3.960 -0.002 0.000 0.684 349 G HA3 0.502 4.461 3.960 -0.002 0.000 0.684 349 G C -0.022 174.872 174.900 -0.010 0.000 1.309 349 G CA -0.154 44.931 45.100 -0.025 0.000 0.950 349 G HN 2.600 nan 8.290 nan 0.000 0.587 350 G N -1.796 107.002 108.800 -0.003 0.000 2.785 350 G HA2 0.519 4.477 3.960 -0.002 0.000 0.686 350 G HA3 0.519 4.477 3.960 -0.002 0.000 0.686 350 G C -0.196 174.712 174.900 0.014 0.000 1.155 350 G CA 0.957 46.062 45.100 0.008 0.000 0.760 350 G HN 2.477 nan 8.290 nan 0.000 0.624 351 S N 1.853 117.565 115.700 0.019 0.000 2.546 351 S HA 0.886 5.355 4.470 -0.002 0.000 0.274 351 S C -2.108 172.511 174.600 0.031 0.000 1.121 351 S CA -0.491 57.723 58.200 0.023 0.000 0.887 351 S CB 2.518 65.728 63.200 0.018 0.000 1.094 351 S HN 0.682 nan 8.310 nan 0.000 0.474 352 P HA 0.392 nan 4.420 nan 0.000 0.282 352 P C -0.916 176.405 177.300 0.035 0.000 1.327 352 P CA -0.008 63.110 63.100 0.030 0.000 0.949 352 P CB 0.178 31.894 31.700 0.026 0.000 1.445 353 D N 1.542 121.968 120.400 0.044 0.000 2.168 353 D HA 0.193 4.832 4.640 -0.002 0.000 0.246 353 D C -1.500 174.835 176.300 0.058 0.000 1.050 353 D CA -1.659 52.373 54.000 0.054 0.000 0.857 353 D CB 1.790 42.632 40.800 0.070 0.000 1.169 353 D HN 0.066 nan 8.370 nan 0.000 0.453 354 P HA 0.102 nan 4.420 nan 0.000 0.231 354 P C 0.335 177.684 177.300 0.083 0.000 1.168 354 P CA 0.342 63.483 63.100 0.067 0.000 0.779 354 P CB 0.941 32.679 31.700 0.063 0.000 0.844 355 G N -1.578 107.279 108.800 0.095 0.000 2.356 355 G HA2 0.435 4.393 3.960 -0.002 0.000 0.294 355 G HA3 0.435 4.393 3.960 -0.002 0.000 0.294 355 G C -2.369 172.607 174.900 0.127 0.000 1.423 355 G CA -0.276 44.886 45.100 0.103 0.000 0.806 355 G HN 0.030 nan 8.290 nan 0.000 0.527 356 V N -0.226 119.748 119.914 0.100 0.000 3.012 356 V HA 0.730 4.849 4.120 -0.002 0.000 0.307 356 V C -0.149 175.874 176.094 -0.119 0.000 1.166 356 V CA -1.017 61.341 62.300 0.098 0.000 0.974 356 V CB 1.936 33.877 31.823 0.197 0.000 1.040 356 V HN 1.035 nan 8.190 nan 0.000 0.428 357 K N 3.103 123.160 120.400 -0.571 0.000 2.436 357 K HA 0.549 4.868 4.320 -0.002 0.000 0.275 357 K C 0.040 176.521 176.600 -0.198 0.000 0.999 357 K CA 0.962 56.920 56.287 -0.548 0.000 0.980 357 K CB 0.654 32.507 32.500 -1.077 0.000 0.919 357 K HN 1.052 nan 8.250 nan 0.000 0.484 358 G N 2.207 110.974 108.800 -0.054 0.000 2.706 358 G HA2 0.647 4.605 3.960 -0.002 0.000 0.307 358 G HA3 0.647 4.605 3.960 -0.002 0.000 0.307 358 G C -1.630 173.347 174.900 0.128 0.000 1.307 358 G CA -0.760 44.386 45.100 0.078 0.000 0.790 358 G HN 0.664 nan 8.290 nan 0.000 0.503 359 F N -2.486 117.407 119.950 -0.096 0.000 2.817 359 F HA 0.927 5.453 4.527 -0.002 0.000 0.317 359 F C -0.644 175.069 175.800 -0.146 0.000 1.168 359 F CA -1.101 56.804 58.000 -0.158 0.000 0.911 359 F CB 1.303 40.159 39.000 -0.239 0.000 1.337 359 F HN 1.470 nan 8.300 nan 0.000 0.464 360 A N 0.701 123.369 122.820 -0.253 0.000 2.605 360 A HA 0.747 5.066 4.320 -0.002 0.000 0.294 360 A C -2.464 175.041 177.584 -0.131 0.000 1.062 360 A CA -0.671 51.227 52.037 -0.232 0.000 0.682 360 A CB 0.939 19.874 19.000 -0.108 0.000 1.278 360 A HN 0.745 nan 8.150 nan 0.000 0.410 361 F N 0.574 120.640 119.950 0.194 0.000 2.458 361 F HA 0.642 5.167 4.527 -0.002 0.000 0.336 361 F C -0.089 175.845 175.800 0.223 0.000 1.114 361 F CA -0.410 57.653 58.000 0.104 0.000 0.987 361 F CB 2.003 41.009 39.000 0.010 0.000 1.130 361 F HN 0.361 nan 8.300 nan 0.000 0.458 362 L N 3.598 125.088 121.223 0.445 0.000 2.353 362 L HA 0.398 4.737 4.340 -0.002 0.000 0.270 362 L C -0.818 176.235 176.870 0.303 0.000 1.003 362 L CA -0.259 54.767 54.840 0.310 0.000 0.862 362 L CB 1.271 43.471 42.059 0.236 0.000 1.221 362 L HN 0.510 nan 8.230 nan 0.000 0.430 363 D N 2.328 122.871 120.400 0.240 0.000 2.952 363 D HA 0.366 5.005 4.640 -0.002 0.000 0.373 363 D C 0.903 177.281 176.300 0.129 0.000 1.360 363 D CA 0.597 54.716 54.000 0.199 0.000 0.788 363 D CB 0.711 41.641 40.800 0.217 0.000 1.192 363 D HN 0.642 nan 8.370 nan 0.000 0.462 364 G N 1.352 110.213 108.800 0.101 0.000 2.634 364 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.318 364 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.318 364 G C 1.129 176.055 174.900 0.042 0.000 1.207 364 G CA 0.620 45.757 45.100 0.062 0.000 0.987 364 G HN 0.380 nan 8.290 nan 0.000 0.547 365 E N 0.942 121.159 120.200 0.028 0.000 2.110 365 E HA -0.107 4.241 4.350 -0.002 0.000 0.193 365 E C 1.805 178.404 176.600 -0.002 0.000 0.988 365 E CA 1.184 57.584 56.400 0.001 0.000 0.804 365 E CB -0.315 29.384 29.700 -0.002 0.000 0.745 365 E HN 0.455 nan 8.360 nan 0.000 0.458 366 N N 1.311 120.042 118.700 0.051 0.000 3.111 366 N HA -0.017 4.722 4.740 -0.002 0.000 0.302 366 N C -1.301 174.320 175.510 0.185 0.000 1.317 366 N CA 0.034 53.149 53.050 0.109 0.000 1.151 366 N CB 0.027 38.585 38.487 0.118 0.000 1.456 366 N HN -0.189 nan 8.380 nan 0.000 0.547 367 S N 0.549 116.300 115.700 0.085 0.000 2.451 367 S HA 0.475 4.944 4.470 -0.002 0.000 0.301 367 S C -1.163 173.472 174.600 0.057 0.000 1.116 367 S CA -0.540 57.751 58.200 0.152 0.000 1.093 367 S CB 0.659 63.908 63.200 0.082 0.000 1.017 367 S HN 0.328 nan 8.310 nan 0.000 0.482 368 W N 3.035 124.460 121.300 0.209 0.000 2.739 368 W HA 0.607 5.266 4.660 -0.001 0.000 0.331 368 W C -1.056 175.498 176.519 0.058 0.000 1.049 368 W CA -0.641 56.828 57.345 0.207 0.000 1.234 368 W CB 0.873 30.602 29.460 0.449 0.000 1.404 368 W HN 0.319 nan 8.180 nan 0.000 0.477 369 L N 3.395 124.698 121.223 0.135 0.000 2.322 369 L HA 0.814 5.153 4.340 -0.002 0.000 0.281 369 L C 0.705 177.416 176.870 -0.264 0.000 1.014 369 L CA -0.953 53.810 54.840 -0.129 0.000 0.815 369 L CB 1.151 43.141 42.059 -0.116 0.000 1.247 369 L HN 0.569 nan 8.230 nan 0.000 0.421 370 G N 2.558 110.974 108.800 -0.640 0.000 2.425 370 G HA2 0.801 4.760 3.960 -0.002 0.000 0.302 370 G HA3 0.801 4.760 3.960 -0.002 0.000 0.302 370 G C -0.756 173.829 174.900 -0.524 0.000 1.159 370 G CA -0.492 44.232 45.100 -0.626 0.000 0.865 370 G HN 0.806 nan 8.290 nan 0.000 0.515 371 R N -0.919 119.088 120.500 -0.821 0.000 2.709 371 R HA 0.504 4.843 4.340 -0.002 0.000 0.270 371 R C -0.362 175.433 176.300 -0.841 0.000 1.038 371 R CA -0.795 54.950 56.100 -0.593 0.000 0.872 371 R CB 0.270 30.393 30.300 -0.295 0.000 1.259 371 R HN 0.700 nan 8.270 nan 0.000 0.473 372 T N -0.565 113.806 114.554 -0.306 0.000 2.932 372 T HA 0.170 4.519 4.350 -0.002 0.000 0.312 372 T C 1.389 176.018 174.700 -0.119 0.000 1.071 372 T CA -0.393 61.650 62.100 -0.094 0.000 1.128 372 T CB 0.395 69.331 68.868 0.113 0.000 0.984 372 T HN 0.559 nan 8.240 nan 0.000 0.549 373 I N 1.325 121.862 120.570 -0.056 0.000 2.233 373 I HA -0.042 4.127 4.170 -0.002 0.000 0.243 373 I C 2.038 178.142 176.117 -0.020 0.000 1.093 373 I CA 0.574 61.846 61.300 -0.047 0.000 1.380 373 I CB -0.406 37.580 38.000 -0.023 0.000 1.067 373 I HN 0.673 nan 8.210 nan 0.000 0.413 374 S N 0.899 116.605 115.700 0.009 0.000 2.546 374 S HA -0.015 4.453 4.470 -0.002 0.000 0.290 374 S C 1.100 175.716 174.600 0.027 0.000 1.290 374 S CA -0.085 58.131 58.200 0.026 0.000 1.069 374 S CB 0.527 63.765 63.200 0.064 0.000 0.846 374 S HN 0.159 nan 8.310 nan 0.000 0.495 375 K N 2.588 122.999 120.400 0.019 0.000 2.288 375 K HA -0.015 4.304 4.320 -0.002 0.000 0.201 375 K C 0.756 177.378 176.600 0.036 0.000 1.048 375 K CA 1.085 57.382 56.287 0.018 0.000 0.956 375 K CB 0.116 32.621 32.500 0.008 0.000 0.746 375 K HN 0.576 nan 8.250 nan 0.000 0.461 376 D N -0.333 120.097 120.400 0.051 0.000 2.338 376 D HA 0.050 4.688 4.640 -0.002 0.000 0.224 376 D C 0.376 176.729 176.300 0.088 0.000 0.967 376 D CA 0.616 54.653 54.000 0.062 0.000 0.896 376 D CB 0.388 41.224 40.800 0.059 0.000 1.028 376 D HN -0.119 nan 8.370 nan 0.000 0.493 377 S N -0.376 115.396 115.700 0.120 0.000 2.638 377 S HA 0.443 4.912 4.470 -0.002 0.000 0.302 377 S C 0.074 174.804 174.600 0.216 0.000 1.096 377 S CA -0.760 57.547 58.200 0.178 0.000 0.953 377 S CB 2.401 65.757 63.200 0.259 0.000 1.107 377 S HN -0.063 nan 8.310 nan 0.000 0.503 378 R N 2.006 122.661 120.500 0.259 0.000 4.559 378 R HA 0.170 4.508 4.340 -0.002 0.000 0.177 378 R C -0.192 176.370 176.300 0.438 0.000 1.875 378 R CA -0.118 56.164 56.100 0.305 0.000 1.509 378 R CB -0.581 29.874 30.300 0.258 0.000 1.395 378 R HN 0.589 nan 8.270 nan 0.000 0.830 379 S N -0.885 115.013 115.700 0.330 0.000 2.536 379 S HA 0.804 5.273 4.470 -0.002 0.000 0.287 379 S C 0.144 174.820 174.600 0.125 0.000 1.101 379 S CA -0.406 57.922 58.200 0.214 0.000 0.950 379 S CB 2.298 65.485 63.200 -0.020 0.000 1.056 379 S HN 0.540 nan 8.310 nan 0.000 0.481 380 G N 0.527 109.392 108.800 0.109 0.000 2.819 380 G HA2 0.029 3.987 3.960 -0.002 0.000 0.682 380 G HA3 0.029 3.987 3.960 -0.002 0.000 0.682 380 G C -1.254 173.782 174.900 0.226 0.000 1.481 380 G CA -0.363 44.807 45.100 0.116 0.000 0.904 380 G HN 1.558 nan 8.290 nan 0.000 0.563 381 Y N 0.661 121.025 120.300 0.107 0.000 2.442 381 Y HA 0.538 5.087 4.550 -0.002 0.000 0.330 381 Y C -0.277 175.690 175.900 0.112 0.000 1.100 381 Y CA -0.243 57.928 58.100 0.119 0.000 1.034 381 Y CB 1.617 40.182 38.460 0.175 0.000 1.285 381 Y HN 0.972 nan 8.280 nan 0.000 0.440 382 E N 5.334 125.324 120.200 -0.349 0.000 2.293 382 E HA 0.559 4.907 4.350 -0.002 0.000 0.270 382 E C -1.517 174.979 176.600 -0.172 0.000 0.879 382 E CA -1.252 55.084 56.400 -0.106 0.000 0.756 382 E CB 2.306 31.960 29.700 -0.077 0.000 1.208 382 E HN 0.331 nan 8.360 nan 0.000 0.428 383 M N 3.028 122.666 119.600 0.062 0.000 2.238 383 M HA 0.435 4.914 4.480 -0.002 0.000 0.350 383 M C -0.908 175.614 176.300 0.370 0.000 1.138 383 M CA -0.726 54.673 55.300 0.165 0.000 1.040 383 M CB 0.783 33.472 32.600 0.149 0.000 1.639 383 M HN 0.623 nan 8.290 nan 0.000 0.451 384 L N 2.734 124.140 121.223 0.306 0.000 2.404 384 L HA 0.477 4.815 4.340 -0.002 0.000 0.272 384 L C 0.019 176.806 176.870 -0.137 0.000 0.980 384 L CA -0.663 54.223 54.840 0.077 0.000 0.836 384 L CB 2.104 44.147 42.059 -0.028 0.000 1.238 384 L HN 0.626 nan 8.230 nan 0.000 0.408 385 K N 2.974 122.975 120.400 -0.665 0.000 2.310 385 K HA 0.408 4.727 4.320 -0.002 0.000 0.290 385 K C -0.962 175.346 176.600 -0.487 0.000 1.077 385 K CA -0.272 55.360 56.287 -1.092 0.000 0.922 385 K CB 0.754 32.349 32.500 -1.510 0.000 1.057 385 K HN 0.387 nan 8.250 nan 0.000 0.479 386 V N 7.501 127.218 119.914 -0.328 0.000 2.289 386 V HA 0.225 4.344 4.120 -0.002 0.000 0.272 386 V C -2.320 173.697 176.094 -0.129 0.000 1.026 386 V CA -2.158 60.036 62.300 -0.177 0.000 0.807 386 V CB 0.866 32.624 31.823 -0.109 0.000 1.044 386 V HN 0.766 nan 8.190 nan 0.000 0.443 387 P HA 0.126 nan 4.420 nan 0.000 0.265 387 P C 0.527 177.804 177.300 -0.038 0.000 1.193 387 P CA 0.429 63.486 63.100 -0.073 0.000 0.765 387 P CB 0.215 31.874 31.700 -0.068 0.000 0.823 388 N N 0.896 119.591 118.700 -0.009 0.000 2.714 388 N HA -0.266 4.473 4.740 -0.002 0.000 0.250 388 N C 1.031 176.544 175.510 0.006 0.000 1.117 388 N CA 1.059 54.112 53.050 0.006 0.000 0.719 388 N CB -1.580 36.909 38.487 0.002 0.000 1.081 388 N HN 0.536 nan 8.380 nan 0.000 0.557 389 A N 0.529 123.351 122.820 0.004 0.000 1.997 389 A HA -0.227 4.092 4.320 -0.002 0.000 0.221 389 A C 2.035 179.634 177.584 0.025 0.000 1.172 389 A CA 2.014 54.055 52.037 0.006 0.000 0.645 389 A CB -0.325 18.677 19.000 0.004 0.000 0.813 389 A HN 0.562 nan 8.150 nan 0.000 0.454 390 E N -0.980 119.244 120.200 0.040 0.000 2.427 390 E HA -0.083 4.265 4.350 -0.002 0.000 0.196 390 E C 1.445 178.068 176.600 0.039 0.000 1.028 390 E CA 1.343 57.772 56.400 0.048 0.000 0.864 390 E CB 0.095 29.834 29.700 0.065 0.000 0.813 390 E HN 0.780 nan 8.360 nan 0.000 0.514 391 T N -3.230 111.342 114.554 0.029 0.000 2.993 391 T HA 0.059 4.408 4.350 -0.002 0.000 0.260 391 T C 0.038 174.746 174.700 0.014 0.000 0.939 391 T CA -0.381 61.733 62.100 0.023 0.000 0.886 391 T CB 0.398 69.280 68.868 0.022 0.000 1.209 391 T HN -0.068 nan 8.240 nan 0.000 0.518 392 D N 1.797 122.202 120.400 0.009 0.000 2.471 392 D HA 0.323 4.962 4.640 -0.002 0.000 0.245 392 D C 1.296 177.595 176.300 -0.002 0.000 1.116 392 D CA -1.126 52.875 54.000 0.001 0.000 0.853 392 D CB 1.200 41.998 40.800 -0.004 0.000 1.123 392 D HN 0.405 nan 8.370 nan 0.000 0.540 393 I N 0.540 121.108 120.570 -0.004 0.000 2.850 393 I HA -0.110 4.059 4.170 -0.002 0.000 0.266 393 I C 0.869 176.977 176.117 -0.015 0.000 1.257 393 I CA 0.885 62.180 61.300 -0.009 0.000 1.465 393 I CB -0.022 37.972 38.000 -0.011 0.000 1.091 393 I HN 0.301 nan 8.210 nan 0.000 0.467 394 Q N 1.631 121.422 119.800 -0.015 0.000 2.282 394 Q HA 0.169 4.508 4.340 -0.002 0.000 0.206 394 Q C 0.599 176.585 176.000 -0.023 0.000 0.878 394 Q CA 0.050 55.842 55.803 -0.019 0.000 0.944 394 Q CB 0.536 29.264 28.738 -0.017 0.000 1.100 394 Q HN 0.681 nan 8.270 nan 0.000 0.509 395 S N -0.065 115.621 115.700 -0.023 0.000 2.549 395 S HA 0.512 4.981 4.470 -0.002 0.000 0.283 395 S C 0.322 174.898 174.600 -0.039 0.000 1.320 395 S CA -0.212 57.969 58.200 -0.031 0.000 1.058 395 S CB 1.522 64.704 63.200 -0.029 0.000 0.882 395 S HN 0.243 nan 8.310 nan 0.000 0.498 396 G N 1.189 109.960 108.800 -0.048 0.000 2.798 396 G HA2 0.698 4.657 3.960 -0.002 0.000 0.286 396 G HA3 0.698 4.657 3.960 -0.002 0.000 0.286 396 G C -3.421 171.434 174.900 -0.075 0.000 1.389 396 G CA -1.952 43.115 45.100 -0.055 0.000 0.894 396 G HN 0.556 nan 8.290 nan 0.000 0.488 397 P HA 0.260 nan 4.420 nan 0.000 0.271 397 P C 0.698 177.938 177.300 -0.100 0.000 1.218 397 P CA -0.280 62.756 63.100 -0.107 0.000 0.780 397 P CB 0.881 32.534 31.700 -0.078 0.000 0.901 398 I N -0.797 119.689 120.570 -0.140 0.000 4.139 398 I HA 0.293 4.461 4.170 -0.002 0.000 0.335 398 I C 0.005 176.067 176.117 -0.093 0.000 1.327 398 I CA -0.080 61.156 61.300 -0.106 0.000 1.112 398 I CB 0.273 38.207 38.000 -0.110 0.000 1.058 398 I HN 0.245 nan 8.210 nan 0.000 0.396 399 S N 1.514 117.139 115.700 -0.124 0.000 2.552 399 S HA 0.488 4.957 4.470 -0.002 0.000 0.272 399 S C -1.400 173.205 174.600 0.008 0.000 1.150 399 S CA -0.898 57.276 58.200 -0.043 0.000 0.849 399 S CB 1.609 64.805 63.200 -0.007 0.000 1.113 399 S HN 0.464 nan 8.310 nan 0.000 0.458 400 N N 1.007 119.792 118.700 0.141 0.000 2.262 400 N HA 0.464 5.203 4.740 -0.002 0.000 0.295 400 N C -1.521 174.188 175.510 0.331 0.000 1.161 400 N CA -0.598 52.584 53.050 0.219 0.000 0.767 400 N CB 2.289 40.851 38.487 0.125 0.000 1.499 400 N HN 0.867 nan 8.380 nan 0.000 0.476 401 Q N 1.397 121.436 119.800 0.400 0.000 2.304 401 Q HA 0.362 4.700 4.340 -0.002 0.000 0.270 401 Q C -1.647 174.534 176.000 0.300 0.000 1.035 401 Q CA -0.766 55.260 55.803 0.371 0.000 0.781 401 Q CB 2.146 31.178 28.738 0.491 0.000 1.261 401 Q HN 0.491 nan 8.270 nan 0.000 0.444 402 V N 6.201 126.269 119.914 0.256 0.000 2.488 402 V HA 0.070 4.189 4.120 -0.002 0.000 0.277 402 V C 0.834 177.121 176.094 0.322 0.000 1.046 402 V CA 0.004 62.444 62.300 0.233 0.000 0.986 402 V CB 0.972 32.895 31.823 0.167 0.000 0.989 402 V HN 0.832 nan 8.190 nan 0.000 0.475 403 I N 5.178 125.974 120.570 0.377 0.000 2.810 403 I HA 0.174 4.342 4.170 -0.002 0.000 0.262 403 I C 0.530 176.919 176.117 0.453 0.000 1.131 403 I CA 1.182 62.781 61.300 0.498 0.000 1.453 403 I CB 0.157 38.515 38.000 0.596 0.000 1.161 403 I HN 0.309 nan 8.210 nan 0.000 0.444 404 V N 3.179 123.317 119.914 0.373 0.000 2.623 404 V HA 0.253 4.372 4.120 -0.002 0.000 0.304 404 V C -0.644 175.555 176.094 0.175 0.000 1.054 404 V CA -1.113 61.361 62.300 0.291 0.000 0.882 404 V CB 1.912 33.926 31.823 0.318 0.000 1.002 404 V HN 0.388 nan 8.190 nan 0.000 0.424 405 N N 2.711 121.456 118.700 0.074 0.000 2.444 405 N HA 0.063 4.802 4.740 -0.002 0.000 0.255 405 N C 0.667 176.146 175.510 -0.052 0.000 1.255 405 N CA -0.253 52.797 53.050 -0.000 0.000 0.933 405 N CB 0.238 38.694 38.487 -0.052 0.000 1.143 405 N HN 0.650 nan 8.380 nan 0.000 0.453 406 N N -0.747 117.918 118.700 -0.059 0.000 2.609 406 N HA -0.127 4.611 4.740 -0.002 0.000 0.190 406 N C 0.034 175.431 175.510 -0.188 0.000 1.157 406 N CA 0.175 53.170 53.050 -0.092 0.000 0.918 406 N CB 0.104 38.554 38.487 -0.061 0.000 0.978 406 N HN 0.508 nan 8.380 nan 0.000 0.448 407 Q N -0.084 119.587 119.800 -0.215 0.000 2.365 407 Q HA 0.173 4.512 4.340 -0.002 0.000 0.203 407 Q C -0.800 174.943 176.000 -0.428 0.000 0.929 407 Q CA 0.355 55.981 55.803 -0.296 0.000 0.948 407 Q CB 0.423 29.024 28.738 -0.229 0.000 1.043 407 Q HN 0.263 nan 8.270 nan 0.000 0.505 408 N N -1.017 117.440 118.700 -0.404 0.000 2.229 408 N HA 0.414 5.152 4.740 -0.002 0.000 0.298 408 N C -1.510 173.819 175.510 -0.302 0.000 1.114 408 N CA -0.736 52.079 53.050 -0.391 0.000 0.776 408 N CB 1.086 39.465 38.487 -0.179 0.000 1.501 408 N HN 0.076 nan 8.380 nan 0.000 0.474 409 W N 1.141 122.490 121.300 0.082 0.000 2.218 409 W HA 0.322 4.981 4.660 -0.002 0.000 0.326 409 W C 0.899 177.503 176.519 0.142 0.000 1.276 409 W CA -0.368 57.037 57.345 0.100 0.000 1.210 409 W CB 0.591 30.098 29.460 0.079 0.000 1.143 409 W HN 0.525 nan 8.180 nan 0.000 0.563 410 S N 1.550 117.512 115.700 0.437 0.000 3.831 410 S HA 0.970 5.439 4.470 -0.002 0.000 0.222 410 S C 0.292 175.087 174.600 0.325 0.000 1.036 410 S CA -0.140 58.271 58.200 0.352 0.000 1.519 410 S CB 1.206 64.642 63.200 0.393 0.000 1.039 410 S HN 0.852 nan 8.310 nan 0.000 0.690 411 G N -0.565 108.427 108.800 0.320 0.000 2.591 411 G HA2 0.293 4.252 3.960 -0.002 0.000 0.104 411 G HA3 0.293 4.252 3.960 -0.002 0.000 0.104 411 G C -1.611 173.542 174.900 0.422 0.000 1.097 411 G CA -0.725 44.569 45.100 0.323 0.000 1.076 411 G HN 0.497 nan 8.290 nan 0.000 0.485 412 Y N 1.759 122.172 120.300 0.189 0.000 2.511 412 Y HA 0.507 5.055 4.550 -0.002 0.000 0.347 412 Y C 1.194 177.163 175.900 0.116 0.000 1.257 412 Y CA -0.202 58.014 58.100 0.193 0.000 1.469 412 Y CB 1.060 39.669 38.460 0.250 0.000 1.353 412 Y HN 0.837 nan 8.280 nan 0.000 0.617 413 S N -0.072 115.679 115.700 0.085 0.000 2.537 413 S HA 0.901 5.370 4.470 -0.002 0.000 0.270 413 S C -0.630 173.740 174.600 -0.383 0.000 1.142 413 S CA -0.333 57.697 58.200 -0.284 0.000 0.870 413 S CB 1.933 65.100 63.200 -0.055 0.000 1.112 413 S HN 1.085 nan 8.310 nan 0.000 0.466 414 G N -0.026 108.150 108.800 -1.040 0.000 2.623 414 G HA2 0.788 4.747 3.960 -0.002 0.000 0.290 414 G HA3 0.788 4.747 3.960 -0.002 0.000 0.290 414 G C -1.198 173.379 174.900 -0.537 0.000 1.437 414 G CA -0.311 44.474 45.100 -0.525 0.000 0.798 414 G HN 1.334 nan 8.290 nan 0.000 0.488 415 A N -0.379 122.349 122.820 -0.152 0.000 2.306 415 A HA 0.954 5.273 4.320 -0.002 0.000 0.314 415 A C -0.645 177.140 177.584 0.334 0.000 1.164 415 A CA -0.503 51.500 52.037 -0.056 0.000 0.822 415 A CB 0.419 19.323 19.000 -0.161 0.000 1.130 415 A HN 1.892 nan 8.150 nan 0.000 0.496 416 F N -0.224 119.845 119.950 0.199 0.000 2.711 416 F HA 0.866 5.392 4.527 -0.002 0.000 0.313 416 F C -1.334 174.521 175.800 0.092 0.000 1.141 416 F CA -1.434 56.674 58.000 0.180 0.000 0.941 416 F CB 1.163 40.258 39.000 0.158 0.000 1.349 416 F HN 0.418 nan 8.300 nan 0.000 0.464 417 I N 1.118 121.606 120.570 -0.136 0.000 2.722 417 I HA 0.217 4.386 4.170 -0.002 0.000 0.295 417 I C -1.510 174.330 176.117 -0.462 0.000 1.161 417 I CA -0.725 60.239 61.300 -0.561 0.000 1.032 417 I CB 2.181 39.563 38.000 -1.029 0.000 1.244 417 I HN 0.669 nan 8.210 nan 0.000 0.421 418 D N 4.482 124.740 120.400 -0.235 0.000 2.508 418 D HA 0.110 4.749 4.640 -0.002 0.000 0.224 418 D C 0.573 176.793 176.300 -0.133 0.000 1.171 418 D CA 0.108 54.116 54.000 0.014 0.000 1.006 418 D CB 0.175 41.054 40.800 0.133 0.000 1.073 418 D HN 0.269 nan 8.370 nan 0.000 0.513 419 Y N 1.034 121.217 120.300 -0.194 0.000 2.569 419 Y HA -0.083 4.466 4.550 -0.002 0.000 0.293 419 Y C 1.458 177.032 175.900 -0.544 0.000 1.144 419 Y CA 0.555 58.244 58.100 -0.686 0.000 1.321 419 Y CB -0.047 37.630 38.460 -1.304 0.000 0.982 419 Y HN 0.570 nan 8.280 nan 0.000 0.558 420 W N -0.232 121.191 121.300 0.205 0.000 3.316 420 W HA 0.508 5.167 4.660 -0.002 0.000 0.327 420 W C 0.817 177.415 176.519 0.131 0.000 1.232 420 W CA -0.285 57.162 57.345 0.169 0.000 1.805 420 W CB -0.425 29.099 29.460 0.106 0.000 1.090 420 W HN -0.135 nan 8.180 nan 0.000 0.654 421 A N 1.454 124.418 122.820 0.241 0.000 2.507 421 A HA -0.099 4.220 4.320 -0.002 0.000 0.235 421 A C 0.634 178.303 177.584 0.140 0.000 1.070 421 A CA 0.170 52.306 52.037 0.166 0.000 0.768 421 A CB -0.103 18.966 19.000 0.115 0.000 1.011 421 A HN 0.364 nan 8.150 nan 0.000 0.502 422 N N 1.393 120.155 118.700 0.103 0.000 3.124 422 N HA 0.152 4.891 4.740 -0.002 0.000 0.284 422 N C -0.480 175.060 175.510 0.050 0.000 1.209 422 N CA 0.035 53.132 53.050 0.078 0.000 1.149 422 N CB -0.253 38.272 38.487 0.064 0.000 1.434 422 N HN 0.557 nan 8.380 nan 0.000 0.529 423 K N 0.790 121.218 120.400 0.047 0.000 2.469 423 K HA 0.204 4.523 4.320 -0.002 0.000 0.268 423 K C -0.162 176.428 176.600 -0.017 0.000 1.027 423 K CA -0.721 55.575 56.287 0.014 0.000 0.893 423 K CB 1.225 33.733 32.500 0.014 0.000 1.460 423 K HN 0.087 nan 8.250 nan 0.000 0.449 424 E N -0.137 120.037 120.200 -0.044 0.000 2.447 424 E HA 0.028 4.377 4.350 -0.002 0.000 0.195 424 E C 0.281 176.791 176.600 -0.150 0.000 1.028 424 E CA 0.082 56.434 56.400 -0.080 0.000 0.876 424 E CB -0.139 29.528 29.700 -0.055 0.000 0.885 424 E HN 0.547 nan 8.360 nan 0.000 0.500 425 c N -1.204 117.316 118.600 -0.134 0.000 2.971 425 c HA 0.694 5.263 4.570 -0.002 0.000 0.310 425 c C -0.617 173.423 174.090 -0.083 0.000 1.285 425 c CA -1.498 54.724 56.329 -0.178 0.000 1.593 425 c CB 0.372 42.831 42.510 -0.085 0.000 2.076 425 c HN -0.016 nan 8.230 nan 0.000 0.472 426 F N 2.400 122.355 119.950 0.007 0.000 2.421 426 F HA 0.367 4.893 4.527 -0.002 0.000 0.358 426 F C 0.926 176.659 175.800 -0.111 0.000 1.115 426 F CA -0.505 57.477 58.000 -0.029 0.000 1.160 426 F CB -0.012 39.037 39.000 0.082 0.000 1.123 426 F HN 0.710 nan 8.300 nan 0.000 0.508 427 N N 5.265 123.975 118.700 0.017 0.000 2.408 427 N HA 0.234 4.973 4.740 -0.002 0.000 0.257 427 N C -2.635 172.689 175.510 -0.311 0.000 1.064 427 N CA -1.565 51.398 53.050 -0.146 0.000 0.952 427 N CB 1.017 39.432 38.487 -0.121 0.000 1.093 427 N HN 0.141 nan 8.380 nan 0.000 0.490 428 P HA 0.065 nan 4.420 nan 0.000 0.265 428 P C -0.698 176.291 177.300 -0.518 0.000 1.193 428 P CA -0.231 62.323 63.100 -0.910 0.000 0.765 428 P CB 0.598 31.308 31.700 -1.651 0.000 0.823 429 c N 3.148 121.410 118.600 -0.563 0.000 2.971 429 c HA 0.855 5.424 4.570 -0.002 0.000 0.310 429 c C -0.499 173.290 174.090 -0.501 0.000 1.285 429 c CA -0.372 55.557 56.329 -0.666 0.000 1.593 429 c CB 0.928 42.565 42.510 -1.456 0.000 2.076 429 c HN 0.664 nan 8.230 nan 0.000 0.472 430 F N -0.051 119.561 119.950 -0.564 0.000 2.668 430 F HA 0.789 5.315 4.527 -0.002 0.000 0.309 430 F C -1.102 174.611 175.800 -0.145 0.000 1.117 430 F CA -1.180 56.490 58.000 -0.550 0.000 0.951 430 F CB 0.783 39.066 39.000 -1.196 0.000 1.323 430 F HN 0.731 nan 8.300 nan 0.000 0.451 431 Y N 0.186 120.500 120.300 0.024 0.000 2.587 431 Y HA 0.905 5.453 4.550 -0.002 0.000 0.337 431 Y C -1.732 174.182 175.900 0.024 0.000 1.065 431 Y CA -1.972 56.111 58.100 -0.029 0.000 1.126 431 Y CB 1.483 39.959 38.460 0.027 0.000 1.279 431 Y HN 0.574 nan 8.280 nan 0.000 0.489 432 V N 1.576 121.536 119.914 0.077 0.000 2.588 432 V HA 0.278 4.397 4.120 -0.002 0.000 0.304 432 V C -0.603 175.631 176.094 0.234 0.000 1.042 432 V CA -1.069 61.228 62.300 -0.006 0.000 0.877 432 V CB 1.520 33.252 31.823 -0.151 0.000 0.996 432 V HN 0.887 nan 8.190 nan 0.000 0.425 433 E N 4.901 125.286 120.200 0.309 0.000 2.259 433 E HA 0.401 4.749 4.350 -0.002 0.000 0.281 433 E C -1.235 175.499 176.600 0.223 0.000 1.037 433 E CA -0.526 56.048 56.400 0.290 0.000 0.854 433 E CB 0.890 30.787 29.700 0.328 0.000 1.051 433 E HN 0.663 nan 8.360 nan 0.000 0.409 434 L N 6.840 128.181 121.223 0.197 0.000 2.314 434 L HA 0.375 4.714 4.340 -0.002 0.000 0.275 434 L C -0.096 176.894 176.870 0.199 0.000 1.068 434 L CA -0.543 54.425 54.840 0.213 0.000 0.894 434 L CB 0.290 42.477 42.059 0.213 0.000 1.275 434 L HN 0.529 nan 8.230 nan 0.000 0.432 435 I N 3.653 124.339 120.570 0.194 0.000 2.471 435 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 435 I C 0.286 176.475 176.117 0.120 0.000 1.079 435 I CA -0.150 61.224 61.300 0.124 0.000 1.398 435 I CB 0.310 38.341 38.000 0.053 0.000 1.403 435 I HN 0.510 nan 8.210 nan 0.000 0.530 436 R N 4.250 124.823 120.500 0.121 0.000 2.778 436 R HA 0.762 5.100 4.340 -0.002 0.000 0.277 436 R C 0.292 176.565 176.300 -0.046 0.000 0.977 436 R CA -0.349 55.812 56.100 0.101 0.000 0.950 436 R CB 1.486 31.948 30.300 0.270 0.000 1.165 436 R HN 0.908 nan 8.270 nan 0.000 0.474 437 G N 1.797 110.381 108.800 -0.360 0.000 2.481 437 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.230 437 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.230 437 G C -0.761 173.878 174.900 -0.435 0.000 1.210 437 G CA -0.607 44.101 45.100 -0.654 0.000 0.936 437 G HN 0.506 nan 8.290 nan 0.000 0.583 438 R N 1.588 121.871 120.500 -0.362 0.000 2.641 438 R HA 0.337 4.675 4.340 -0.002 0.000 0.269 438 R C -1.221 174.948 176.300 -0.218 0.000 1.074 438 R CA -0.797 55.145 56.100 -0.263 0.000 1.133 438 R CB 1.008 31.192 30.300 -0.194 0.000 1.029 438 R HN 0.416 nan 8.270 nan 0.000 0.488 439 P HA -0.053 nan 4.420 nan 0.000 0.227 439 P C 0.328 177.462 177.300 -0.277 0.000 1.161 439 P CA 0.904 63.882 63.100 -0.203 0.000 0.788 439 P CB 0.316 31.930 31.700 -0.143 0.000 0.822 440 K N 0.600 120.734 120.400 -0.443 0.000 2.147 440 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 440 K C 0.588 176.945 176.600 -0.404 0.000 1.049 440 K CA 0.986 56.909 56.287 -0.607 0.000 0.936 440 K CB -0.154 31.459 32.500 -1.478 0.000 0.722 440 K HN 0.442 nan 8.250 nan 0.000 0.446 441 E N 0.770 120.741 120.200 -0.382 0.000 2.255 441 E HA 0.121 4.470 4.350 -0.002 0.000 0.245 441 E C -0.374 176.062 176.600 -0.274 0.000 0.909 441 E CA -0.212 56.044 56.400 -0.241 0.000 0.747 441 E CB 1.207 30.775 29.700 -0.220 0.000 1.215 441 E HN 0.017 nan 8.360 nan 0.000 0.424 442 S N 0.040 115.623 115.700 -0.196 0.000 2.575 442 S HA -0.022 4.447 4.470 -0.002 0.000 0.237 442 S C 1.408 175.913 174.600 -0.159 0.000 0.975 442 S CA -0.354 57.730 58.200 -0.192 0.000 0.960 442 S CB 0.048 63.166 63.200 -0.137 0.000 0.822 442 S HN 0.340 nan 8.310 nan 0.000 0.472 443 S N 1.014 116.623 115.700 -0.150 0.000 2.561 443 S HA 0.182 4.651 4.470 -0.002 0.000 0.225 443 S C 0.739 175.255 174.600 -0.141 0.000 0.977 443 S CA 0.165 58.303 58.200 -0.104 0.000 0.926 443 S CB -0.732 62.436 63.200 -0.054 0.000 0.769 443 S HN 0.767 nan 8.310 nan 0.000 0.533 444 V N -2.217 117.518 119.914 -0.299 0.000 3.103 444 V HA 0.634 4.753 4.120 -0.002 0.000 0.318 444 V C 0.680 176.515 176.094 -0.432 0.000 1.114 444 V CA -1.032 61.005 62.300 -0.439 0.000 1.020 444 V CB 1.224 32.471 31.823 -0.959 0.000 1.085 444 V HN 0.064 nan 8.190 nan 0.000 0.446 445 L N 1.385 122.408 121.223 -0.335 0.000 2.554 445 L HA 0.346 4.685 4.340 -0.002 0.000 0.225 445 L C 0.682 177.511 176.870 -0.069 0.000 1.104 445 L CA 0.204 54.965 54.840 -0.132 0.000 0.866 445 L CB -0.446 41.622 42.059 0.014 0.000 1.047 445 L HN 0.859 nan 8.230 nan 0.000 0.468 446 W N -1.463 119.805 121.300 -0.054 0.000 2.578 446 W HA 0.689 5.348 4.660 -0.002 0.000 0.364 446 W C -0.892 175.572 176.519 -0.092 0.000 1.144 446 W CA -0.800 56.507 57.345 -0.064 0.000 1.242 446 W CB 0.425 29.841 29.460 -0.074 0.000 1.382 446 W HN -0.284 nan 8.180 nan 0.000 0.625 447 T N 1.529 116.281 114.554 0.329 0.000 2.879 447 T HA 0.406 4.754 4.350 -0.002 0.000 0.290 447 T C -0.722 174.154 174.700 0.293 0.000 0.993 447 T CA -0.216 62.021 62.100 0.228 0.000 0.975 447 T CB 2.035 70.932 68.868 0.049 0.000 0.981 447 T HN 0.507 nan 8.240 nan 0.000 0.439 448 S N 2.347 118.245 115.700 0.329 0.000 3.144 448 S HA 0.859 5.327 4.470 -0.002 0.000 0.325 448 S C -1.583 173.083 174.600 0.111 0.000 1.161 448 S CA -0.709 57.567 58.200 0.126 0.000 0.920 448 S CB 1.309 64.462 63.200 -0.080 0.000 1.340 448 S HN 1.025 nan 8.310 nan 0.000 0.681 449 N N -0.845 117.890 118.700 0.058 0.000 3.127 449 N HA 0.494 5.233 4.740 -0.002 0.000 0.239 449 N C -1.211 174.342 175.510 0.072 0.000 1.407 449 N CA -0.323 52.779 53.050 0.086 0.000 0.891 449 N CB 1.279 39.819 38.487 0.087 0.000 1.447 449 N HN 0.644 nan 8.380 nan 0.000 0.507 450 S N -0.010 115.755 115.700 0.108 0.000 2.806 450 S HA 0.795 5.264 4.470 -0.002 0.000 0.315 450 S C -0.843 173.833 174.600 0.128 0.000 1.127 450 S CA -0.838 57.426 58.200 0.107 0.000 0.918 450 S CB 0.852 64.115 63.200 0.104 0.000 1.240 450 S HN 0.580 nan 8.310 nan 0.000 0.552 451 I N 0.788 121.428 120.570 0.118 0.000 2.545 451 I HA 0.648 4.817 4.170 -0.002 0.000 0.292 451 I C -1.077 175.077 176.117 0.062 0.000 1.040 451 I CA -1.040 60.319 61.300 0.099 0.000 1.068 451 I CB 2.070 40.101 38.000 0.051 0.000 1.251 451 I HN 0.531 nan 8.210 nan 0.000 0.424 452 V N 5.132 125.075 119.914 0.047 0.000 2.823 452 V HA 0.949 5.068 4.120 -0.002 0.000 0.312 452 V C -1.019 175.005 176.094 -0.116 0.000 1.072 452 V CA -0.214 62.051 62.300 -0.057 0.000 0.937 452 V CB 1.934 33.738 31.823 -0.031 0.000 1.013 452 V HN 0.874 nan 8.190 nan 0.000 0.430 453 A N 5.839 128.516 122.820 -0.239 0.000 2.486 453 A HA 0.935 5.253 4.320 -0.002 0.000 0.300 453 A C -1.934 175.385 177.584 -0.441 0.000 1.048 453 A CA -0.499 51.394 52.037 -0.239 0.000 0.696 453 A CB 1.709 20.710 19.000 0.001 0.000 1.278 453 A HN 0.828 nan 8.150 nan 0.000 0.405 454 L N 0.673 121.472 121.223 -0.707 0.000 2.409 454 L HA 0.718 5.057 4.340 -0.002 0.000 0.262 454 L C -0.445 176.085 176.870 -0.568 0.000 0.992 454 L CA -0.114 54.313 54.840 -0.687 0.000 0.817 454 L CB 2.143 43.763 42.059 -0.731 0.000 1.350 454 L HN 0.845 nan 8.230 nan 0.000 0.411 455 c N -0.038 118.233 118.600 -0.547 0.000 2.822 455 c HA 0.840 5.409 4.570 -0.002 0.000 0.341 455 c C 0.754 174.711 174.090 -0.221 0.000 1.301 455 c CA -1.032 55.095 56.329 -0.337 0.000 1.706 455 c CB 1.617 43.884 42.510 -0.406 0.000 2.178 455 c HN 0.939 nan 8.230 nan 0.000 0.481 456 G N 0.956 109.542 108.800 -0.356 0.000 2.432 456 G HA2 0.438 4.397 3.960 -0.002 0.000 0.239 456 G HA3 0.438 4.397 3.960 -0.002 0.000 0.239 456 G C -0.329 174.384 174.900 -0.312 0.000 1.291 456 G CA 0.304 44.971 45.100 -0.722 0.000 0.863 456 G HN 0.828 nan 8.290 nan 0.000 0.560 457 S N 0.564 116.048 115.700 -0.360 0.000 2.521 457 S HA 0.345 4.814 4.470 -0.002 0.000 0.295 457 S C 0.968 175.458 174.600 -0.184 0.000 1.098 457 S CA -0.798 57.310 58.200 -0.153 0.000 0.999 457 S CB 1.777 64.953 63.200 -0.040 0.000 1.034 457 S HN 0.602 nan 8.310 nan 0.000 0.483 458 K N 1.829 122.162 120.400 -0.112 0.000 2.365 458 K HA 0.081 4.400 4.320 -0.002 0.000 0.199 458 K C 0.423 176.997 176.600 -0.044 0.000 1.045 458 K CA 0.778 57.020 56.287 -0.074 0.000 0.962 458 K CB 0.106 32.573 32.500 -0.054 0.000 0.759 458 K HN 0.430 nan 8.250 nan 0.000 0.469 459 K N 0.693 121.068 120.400 -0.041 0.000 2.127 459 K HA 0.088 4.407 4.320 -0.002 0.000 0.240 459 K C 0.067 176.668 176.600 0.002 0.000 1.024 459 K CA -0.451 55.827 56.287 -0.016 0.000 0.918 459 K CB 0.873 33.364 32.500 -0.015 0.000 1.108 459 K HN 0.039 nan 8.250 nan 0.000 0.485 460 R N 1.205 121.718 120.500 0.020 0.000 2.666 460 R HA 0.275 4.614 4.340 -0.002 0.000 0.275 460 R C -0.651 175.679 176.300 0.049 0.000 1.266 460 R CA -0.246 55.881 56.100 0.045 0.000 1.401 460 R CB -0.516 29.814 30.300 0.050 0.000 1.145 460 R HN 0.372 nan 8.270 nan 0.000 0.581 461 L N 2.798 124.057 121.223 0.060 0.000 2.349 461 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 461 L C 1.158 178.088 176.870 0.099 0.000 1.115 461 L CA -0.524 54.359 54.840 0.073 0.000 0.820 461 L CB 1.142 43.255 42.059 0.090 0.000 1.135 461 L HN 0.728 nan 8.230 nan 0.000 0.445 462 G N 1.660 110.503 108.800 0.072 0.000 2.634 462 G HA2 0.414 4.372 3.960 -0.002 0.000 0.255 462 G HA3 0.414 4.372 3.960 -0.002 0.000 0.255 462 G C -0.276 174.690 174.900 0.111 0.000 1.205 462 G CA -0.162 44.983 45.100 0.075 0.000 0.884 462 G HN 0.695 nan 8.290 nan 0.000 0.549 463 S N -0.414 115.365 115.700 0.132 0.000 2.588 463 S HA 0.788 5.257 4.470 -0.002 0.000 0.275 463 S C -1.148 173.592 174.600 0.234 0.000 1.130 463 S CA -0.852 57.487 58.200 0.232 0.000 0.855 463 S CB 2.016 65.402 63.200 0.310 0.000 1.116 463 S HN 1.328 nan 8.310 nan 0.000 0.472 464 W N 0.063 121.340 121.300 -0.038 0.000 3.040 464 W HA 0.792 5.450 4.660 -0.002 0.000 0.344 464 W C -0.441 175.905 176.519 -0.289 0.000 1.201 464 W CA -1.679 55.561 57.345 -0.175 0.000 1.119 464 W CB 0.507 29.816 29.460 -0.252 0.000 1.478 464 W HN 0.753 nan 8.180 nan 0.000 0.586 465 S N 0.286 115.935 115.700 -0.085 0.000 2.549 465 S HA 0.160 4.629 4.470 -0.002 0.000 0.286 465 S C -0.932 173.394 174.600 -0.457 0.000 1.314 465 S CA 0.006 58.150 58.200 -0.093 0.000 1.062 465 S CB -0.051 63.198 63.200 0.081 0.000 0.865 465 S HN 0.411 nan 8.310 nan 0.000 0.498 466 W N 4.858 126.178 121.300 0.032 0.000 1.931 466 W HA 0.284 4.942 4.660 -0.002 0.000 0.346 466 W C 0.582 177.075 176.519 -0.043 0.000 0.775 466 W CA -0.927 56.361 57.345 -0.094 0.000 2.738 466 W CB -0.254 29.221 29.460 0.026 0.000 1.908 466 W HN 0.835 nan 8.180 nan 0.000 0.665 467 H N -2.468 116.650 119.070 0.080 0.000 2.703 467 H HA 0.060 4.614 4.556 -0.002 0.000 0.377 467 H C 1.313 176.704 175.328 0.105 0.000 1.392 467 H CA 0.340 56.440 56.048 0.087 0.000 1.458 467 H CB 0.948 30.716 29.762 0.011 0.000 1.529 467 H HN 0.072 nan 8.280 nan 0.000 0.619 468 D N 0.001 120.534 120.400 0.220 0.000 2.092 468 D HA -0.118 4.521 4.640 -0.002 0.000 0.193 468 D C 1.766 178.129 176.300 0.104 0.000 0.994 468 D CA 2.741 56.840 54.000 0.165 0.000 0.828 468 D CB -0.603 40.324 40.800 0.211 0.000 0.963 468 D HN 0.987 nan 8.370 nan 0.000 0.450 469 G N -0.910 107.982 108.800 0.153 0.000 2.136 469 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.242 469 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.242 469 G C 0.232 175.215 174.900 0.138 0.000 0.989 469 G CA 0.528 45.697 45.100 0.115 0.000 0.682 469 G HN 0.745 nan 8.290 nan 0.000 0.522 470 A N -0.288 122.643 122.820 0.185 0.000 2.303 470 A HA 0.721 5.039 4.320 -0.002 0.000 0.317 470 A C 0.179 177.869 177.584 0.176 0.000 1.149 470 A CA -0.425 51.752 52.037 0.233 0.000 0.822 470 A CB 0.676 19.885 19.000 0.349 0.000 1.131 470 A HN 0.172 nan 8.150 nan 0.000 0.493 471 E N 2.170 122.409 120.200 0.065 0.000 2.044 471 E HA 0.152 4.500 4.350 -0.002 0.000 0.282 471 E C 0.666 177.280 176.600 0.023 0.000 1.031 471 E CA -0.388 55.909 56.400 -0.172 0.000 0.824 471 E CB 1.017 30.210 29.700 -0.845 0.000 1.076 471 E HN 0.598 nan 8.360 nan 0.000 0.395 472 I N 3.600 124.252 120.570 0.137 0.000 2.248 472 I HA -0.307 3.861 4.170 -0.002 0.000 0.248 472 I C 1.554 177.800 176.117 0.216 0.000 1.107 472 I CA 1.062 62.507 61.300 0.240 0.000 1.373 472 I CB 0.060 38.123 38.000 0.105 0.000 1.055 472 I HN 0.490 nan 8.210 nan 0.000 0.418 473 I N -0.331 120.264 120.570 0.042 0.000 2.423 473 I HA -0.335 3.834 4.170 -0.002 0.000 0.254 473 I C 2.292 178.503 176.117 0.158 0.000 1.151 473 I CA 1.608 62.937 61.300 0.049 0.000 1.421 473 I CB -1.872 36.115 38.000 -0.021 0.000 1.079 473 I HN 0.375 nan 8.210 nan 0.000 0.431 474 Y N -0.871 119.480 120.300 0.085 0.000 2.497 474 Y HA -0.167 4.382 4.550 -0.002 0.000 0.292 474 Y C 2.040 177.845 175.900 -0.159 0.000 1.137 474 Y CA 0.281 58.337 58.100 -0.073 0.000 1.285 474 Y CB -0.290 38.056 38.460 -0.190 0.000 0.991 474 Y HN 0.024 nan 8.280 nan 0.000 0.556 475 F N -0.203 119.905 119.950 0.263 0.000 2.727 475 F HA 0.118 4.643 4.527 -0.002 0.000 0.302 475 F C 0.947 176.849 175.800 0.171 0.000 1.097 475 F CA -0.210 57.946 58.000 0.261 0.000 1.330 475 F CB 0.108 39.358 39.000 0.416 0.000 1.084 475 F HN -0.067 nan 8.300 nan 0.000 0.578 476 E N 0.000 120.350 120.200 0.251 0.000 2.725 476 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 476 E CA 0.000 56.489 56.400 0.148 0.000 0.976 476 E CB 0.000 29.763 29.700 0.106 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440