REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v0z_1_C 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 0.000 176.302 176.300 0.003 0.000 0.893 88 R CA 0.000 56.118 56.100 0.029 0.000 0.921 88 R CB 0.000 30.309 30.300 0.015 0.000 0.687 89 T N -1.128 113.456 114.554 0.049 0.000 2.865 89 T HA 0.580 4.930 4.350 0.000 0.000 0.294 89 T C 0.005 174.766 174.700 0.103 0.000 1.119 89 T CA -0.796 61.303 62.100 -0.003 0.000 1.007 89 T CB 1.170 70.075 68.868 0.062 0.000 1.225 89 T HN 0.258 nan 8.240 nan 0.000 0.515 90 F N 1.087 121.126 119.950 0.147 0.000 2.607 90 F HA 0.248 4.775 4.527 0.000 0.000 0.374 90 F C 0.960 176.858 175.800 0.164 0.000 1.104 90 F CA -1.053 57.041 58.000 0.156 0.000 1.296 90 F CB 0.456 39.503 39.000 0.077 0.000 1.085 90 F HN 0.451 nan 8.300 nan 0.000 0.584 91 L N 5.264 126.754 121.223 0.445 0.000 2.455 91 L HA 0.153 4.493 4.340 0.000 0.000 0.272 91 L C -0.590 176.342 176.870 0.104 0.000 1.174 91 L CA 0.002 54.984 54.840 0.237 0.000 0.869 91 L CB -0.035 42.101 42.059 0.128 0.000 1.130 91 L HN 0.437 nan 8.230 nan 0.000 0.474 92 N N 5.347 124.108 118.700 0.103 0.000 2.362 92 N HA 0.337 5.077 4.740 0.000 0.000 0.298 92 N C -0.611 175.095 175.510 0.328 0.000 1.048 92 N CA -0.423 52.699 53.050 0.120 0.000 0.858 92 N CB 1.861 40.389 38.487 0.068 0.000 1.218 92 N HN 0.628 nan 8.380 nan 0.000 0.488 93 L N 1.550 123.106 121.223 0.554 0.000 2.650 93 L HA 0.092 4.432 4.340 0.000 0.000 0.239 93 L C 1.571 178.668 176.870 0.380 0.000 1.412 93 L CA -0.023 55.100 54.840 0.471 0.000 1.219 93 L CB -1.026 41.157 42.059 0.207 0.000 1.534 93 L HN 0.645 nan 8.230 nan 0.000 0.430 94 T N -3.760 110.964 114.554 0.282 0.000 3.100 94 T HA 0.069 4.419 4.350 0.000 0.000 0.253 94 T C 0.812 175.454 174.700 -0.096 0.000 1.118 94 T CA 0.105 62.259 62.100 0.090 0.000 1.058 94 T CB 0.087 68.998 68.868 0.071 0.000 0.953 94 T HN 0.283 nan 8.240 nan 0.000 0.515 95 K N 2.388 122.553 120.400 -0.392 0.000 2.156 95 K HA 0.495 4.815 4.320 0.000 0.000 0.250 95 K C -2.711 173.665 176.600 -0.372 0.000 0.955 95 K CA -2.584 53.309 56.287 -0.657 0.000 0.855 95 K CB 1.444 33.111 32.500 -1.388 0.000 1.101 95 K HN 0.090 nan 8.250 nan 0.000 0.434 96 P HA 0.149 nan 4.420 nan 0.000 0.276 96 P C -0.504 176.808 177.300 0.020 0.000 1.261 96 P CA -0.478 62.608 63.100 -0.024 0.000 0.800 96 P CB 0.668 32.356 31.700 -0.020 0.000 1.066 97 L N 0.324 121.620 121.223 0.122 0.000 2.426 97 L HA 0.145 4.485 4.340 0.000 0.000 0.271 97 L C 0.721 177.600 176.870 0.015 0.000 1.169 97 L CA -0.475 54.428 54.840 0.105 0.000 0.836 97 L CB 0.173 42.300 42.059 0.115 0.000 1.112 97 L HN 0.407 nan 8.230 nan 0.000 0.465 98 c N 1.884 120.464 118.600 -0.033 0.000 2.676 98 c HA 0.031 4.601 4.570 0.000 0.000 0.416 98 c C 0.888 174.935 174.090 -0.071 0.000 1.299 98 c CA -0.632 55.658 56.329 -0.066 0.000 2.048 98 c CB -0.132 42.318 42.510 -0.101 0.000 2.713 98 c HN 0.733 nan 8.230 nan 0.000 0.624 99 E N 1.021 121.190 120.200 -0.050 0.000 2.415 99 E HA 0.250 4.601 4.350 0.000 0.000 0.263 99 E C -1.112 175.435 176.600 -0.088 0.000 0.995 99 E CA 0.053 56.435 56.400 -0.030 0.000 0.915 99 E CB 0.494 30.184 29.700 -0.016 0.000 0.951 99 E HN 0.525 nan 8.360 nan 0.000 0.449 100 V N 5.874 125.757 119.914 -0.051 0.000 2.444 100 V HA 0.190 4.311 4.120 0.000 0.000 0.294 100 V C 0.229 176.379 176.094 0.093 0.000 1.022 100 V CA -0.774 61.393 62.300 -0.221 0.000 0.850 100 V CB 1.540 32.953 31.823 -0.683 0.000 0.992 100 V HN 0.740 nan 8.190 nan 0.000 0.426 101 N N 1.813 120.491 118.700 -0.036 0.000 2.273 101 N HA 0.179 4.919 4.740 0.000 0.000 0.192 101 N C 0.310 175.896 175.510 0.128 0.000 1.132 101 N CA 0.209 53.362 53.050 0.171 0.000 0.887 101 N CB 1.505 40.042 38.487 0.084 0.000 1.048 101 N HN 0.572 nan 8.380 nan 0.000 0.490 102 S N -0.782 114.768 115.700 -0.251 0.000 2.596 102 S HA 0.568 5.038 4.470 0.000 0.000 0.270 102 S C -2.163 172.069 174.600 -0.614 0.000 1.155 102 S CA -0.641 57.431 58.200 -0.215 0.000 0.827 102 S CB 0.703 63.884 63.200 -0.031 0.000 1.130 102 S HN 0.138 nan 8.310 nan 0.000 0.467 103 W N 2.507 123.761 121.300 -0.077 0.000 2.600 103 W HA 0.495 5.155 4.660 0.000 0.000 0.325 103 W C -0.009 176.517 176.519 0.012 0.000 1.034 103 W CA -0.516 56.781 57.345 -0.080 0.000 1.226 103 W CB 0.752 30.208 29.460 -0.007 0.000 1.379 103 W HN 0.833 nan 8.180 nan 0.000 0.466 104 H N 0.561 119.703 119.070 0.119 0.000 2.502 104 H HA 0.637 5.193 4.556 0.000 0.000 0.338 104 H C -0.570 174.753 175.328 -0.009 0.000 1.155 104 H CA -1.272 54.817 56.048 0.068 0.000 1.237 104 H CB 1.239 31.005 29.762 0.006 0.000 1.534 104 H HN 0.387 nan 8.280 nan 0.000 0.523 105 I N 3.250 123.835 120.570 0.025 0.000 2.533 105 I HA -0.016 4.154 4.170 0.000 0.000 0.284 105 I C 0.251 176.295 176.117 -0.122 0.000 1.109 105 I CA -0.049 61.081 61.300 -0.284 0.000 1.412 105 I CB 0.238 37.926 38.000 -0.519 0.000 1.396 105 I HN 0.807 nan 8.210 nan 0.000 0.543 106 L N 5.897 126.963 121.223 -0.261 0.000 2.262 106 L HA 0.423 4.764 4.340 0.000 0.000 0.197 106 L C 0.563 177.378 176.870 -0.091 0.000 1.073 106 L CA 0.952 55.730 54.840 -0.102 0.000 0.800 106 L CB -0.041 41.955 42.059 -0.106 0.000 0.987 106 L HN 0.667 nan 8.230 nan 0.000 0.470 107 S N -1.083 114.518 115.700 -0.164 0.000 2.565 107 S HA 0.553 5.023 4.470 0.000 0.000 0.269 107 S C -1.548 172.959 174.600 -0.155 0.000 1.153 107 S CA -0.794 57.333 58.200 -0.122 0.000 0.835 107 S CB 1.068 64.222 63.200 -0.077 0.000 1.122 107 S HN 0.154 nan 8.310 nan 0.000 0.462 108 K N 1.387 121.741 120.400 -0.076 0.000 2.561 108 K HA 0.288 4.608 4.320 0.000 0.000 0.254 108 K C -1.014 175.611 176.600 0.041 0.000 0.942 108 K CA -0.435 55.838 56.287 -0.022 0.000 0.818 108 K CB 1.110 33.608 32.500 -0.003 0.000 1.306 108 K HN 0.701 nan 8.250 nan 0.000 0.435 109 D N 2.578 123.021 120.400 0.073 0.000 2.389 109 D HA -0.032 4.609 4.640 0.000 0.000 0.206 109 D C -0.258 176.092 176.300 0.083 0.000 1.055 109 D CA 0.165 54.225 54.000 0.101 0.000 0.856 109 D CB 0.075 40.983 40.800 0.179 0.000 0.957 109 D HN 0.639 nan 8.370 nan 0.000 0.509 110 N N 0.472 119.224 118.700 0.087 0.000 2.716 110 N HA -0.214 4.526 4.740 0.000 0.000 0.250 110 N C 0.981 176.533 175.510 0.071 0.000 1.033 110 N CA 0.735 53.837 53.050 0.087 0.000 0.727 110 N CB -1.139 37.398 38.487 0.085 0.000 0.950 110 N HN 0.477 nan 8.380 nan 0.000 0.541 111 A N 0.102 122.956 122.820 0.056 0.000 1.930 111 A HA -0.101 4.220 4.320 0.000 0.000 0.217 111 A C 2.191 179.782 177.584 0.012 0.000 1.175 111 A CA 1.021 53.062 52.037 0.005 0.000 0.627 111 A CB -0.001 18.981 19.000 -0.029 0.000 0.815 111 A HN 0.330 nan 8.150 nan 0.000 0.443 112 I N -0.369 120.233 120.570 0.054 0.000 2.286 112 I HA -0.151 4.019 4.170 0.000 0.000 0.245 112 I C 2.519 178.782 176.117 0.244 0.000 1.104 112 I CA 1.219 62.573 61.300 0.090 0.000 1.397 112 I CB -1.455 36.600 38.000 0.092 0.000 1.072 112 I HN 0.337 nan 8.210 nan 0.000 0.417 113 R N 0.758 121.382 120.500 0.207 0.000 2.094 113 R HA -0.164 4.176 4.340 0.000 0.000 0.239 113 R C 2.384 178.763 176.300 0.132 0.000 1.137 113 R CA 1.606 57.827 56.100 0.202 0.000 0.943 113 R CB -0.414 29.976 30.300 0.150 0.000 0.850 113 R HN 0.286 nan 8.270 nan 0.000 0.433 114 I N -0.282 120.335 120.570 0.079 0.000 2.179 114 I HA -0.166 4.004 4.170 0.000 0.000 0.242 114 I C 2.456 178.582 176.117 0.014 0.000 1.088 114 I CA 1.485 62.802 61.300 0.028 0.000 1.357 114 I CB -0.581 37.422 38.000 0.005 0.000 1.051 114 I HN 0.350 nan 8.210 nan 0.000 0.409 115 G N -0.017 108.800 108.800 0.028 0.000 2.535 115 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 115 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 115 G C 1.527 176.479 174.900 0.086 0.000 1.122 115 G CA 0.256 45.364 45.100 0.013 0.000 0.769 115 G HN 0.324 nan 8.290 nan 0.000 0.549 116 E N 0.673 120.955 120.200 0.137 0.000 2.209 116 E HA -0.158 4.192 4.350 0.000 0.000 0.196 116 E C 1.579 178.098 176.600 -0.135 0.000 0.993 116 E CA 1.594 57.928 56.400 -0.110 0.000 0.819 116 E CB 0.081 29.581 29.700 -0.334 0.000 0.745 116 E HN 0.507 nan 8.360 nan 0.000 0.477 117 D N -1.433 118.919 120.400 -0.079 0.000 2.434 117 D HA 0.197 4.837 4.640 0.000 0.000 0.288 117 D C 0.023 176.275 176.300 -0.081 0.000 1.083 117 D CA 0.569 54.517 54.000 -0.086 0.000 0.903 117 D CB 0.403 41.140 40.800 -0.106 0.000 1.476 117 D HN 0.144 nan 8.370 nan 0.000 0.502 118 A N -0.199 122.571 122.820 -0.083 0.000 2.257 118 A HA 0.443 4.763 4.320 0.000 0.000 0.289 118 A C -0.685 176.861 177.584 -0.063 0.000 1.095 118 A CA -0.351 51.603 52.037 -0.138 0.000 0.836 118 A CB 0.038 18.975 19.000 -0.103 0.000 1.111 118 A HN 0.403 nan 8.150 nan 0.000 0.497 119 H N 0.672 119.721 119.070 -0.035 0.000 3.109 119 H HA 0.259 4.815 4.556 0.000 0.000 0.266 119 H C -0.687 174.515 175.328 -0.210 0.000 1.334 119 H CA -0.343 55.639 56.048 -0.110 0.000 1.456 119 H CB -0.093 29.614 29.762 -0.092 0.000 1.587 119 H HN 0.242 nan 8.280 nan 0.000 0.500 120 I N 4.250 124.767 120.570 -0.088 0.000 2.406 120 I HA 0.117 4.287 4.170 0.000 0.000 0.290 120 I C 0.291 176.274 176.117 -0.223 0.000 0.999 120 I CA -0.716 60.470 61.300 -0.190 0.000 1.124 120 I CB 1.609 39.510 38.000 -0.165 0.000 1.289 120 I HN 0.473 nan 8.210 nan 0.000 0.441 121 L N 5.571 126.624 121.223 -0.285 0.000 2.453 121 L HA 0.155 4.495 4.340 0.000 0.000 0.272 121 L C 0.202 176.934 176.870 -0.231 0.000 1.182 121 L CA -0.359 54.328 54.840 -0.256 0.000 0.858 121 L CB 0.625 42.511 42.059 -0.289 0.000 1.120 121 L HN 0.240 nan 8.230 nan 0.000 0.474 122 V N 2.631 122.434 119.914 -0.185 0.000 2.585 122 V HA 0.174 4.294 4.120 0.000 0.000 0.296 122 V C 0.667 176.704 176.094 -0.096 0.000 1.035 122 V CA 0.100 62.309 62.300 -0.153 0.000 1.084 122 V CB 0.844 32.603 31.823 -0.106 0.000 0.953 122 V HN 0.999 nan 8.190 nan 0.000 0.483 123 T N 3.714 118.226 114.554 -0.070 0.000 2.804 123 T HA 0.832 5.182 4.350 0.000 0.000 0.290 123 T C -0.551 174.159 174.700 0.017 0.000 1.099 123 T CA -0.999 61.091 62.100 -0.017 0.000 1.011 123 T CB 2.698 71.559 68.868 -0.010 0.000 1.291 123 T HN 0.593 nan 8.240 nan 0.000 0.523 124 R N -0.727 119.796 120.500 0.039 0.000 2.756 124 R HA 0.399 4.739 4.340 0.000 0.000 0.273 124 R C -1.278 175.058 176.300 0.061 0.000 1.030 124 R CA -0.790 55.325 56.100 0.025 0.000 0.887 124 R CB 0.982 31.267 30.300 -0.024 0.000 1.274 124 R HN 0.880 nan 8.270 nan 0.000 0.461 125 E N 0.175 120.396 120.200 0.035 0.000 2.230 125 E HA -0.155 4.195 4.350 0.000 0.000 0.206 125 E C -2.492 174.253 176.600 0.241 0.000 1.309 125 E CA 0.589 57.092 56.400 0.172 0.000 0.697 125 E CB -1.149 28.681 29.700 0.216 0.000 1.146 125 E HN 0.243 nan 8.360 nan 0.000 0.363 126 P HA 0.382 nan 4.420 nan 0.000 0.279 126 P C -0.564 176.604 177.300 -0.219 0.000 1.276 126 P CA -0.263 62.827 63.100 -0.016 0.000 0.801 126 P CB 0.778 32.449 31.700 -0.049 0.000 1.127 127 Y N -2.692 117.212 120.300 -0.659 0.000 2.895 127 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 127 Y C -1.876 173.584 175.900 -0.734 0.000 1.363 127 Y CA -1.340 56.086 58.100 -1.124 0.000 1.085 127 Y CB 0.266 38.374 38.460 -0.587 0.000 1.500 127 Y HN 0.090 nan 8.280 nan 0.000 0.442 128 L N 1.518 122.389 121.223 -0.587 0.000 2.354 128 L HA 0.797 5.137 4.340 0.000 0.000 0.264 128 L C -0.680 175.907 176.870 -0.472 0.000 1.008 128 L CA -0.903 53.513 54.840 -0.706 0.000 0.819 128 L CB 1.974 43.203 42.059 -1.383 0.000 1.339 128 L HN 0.835 nan 8.230 nan 0.000 0.420 129 S N 0.130 115.671 115.700 -0.265 0.000 2.536 129 S HA 0.659 5.130 4.470 0.000 0.000 0.271 129 S C -0.949 173.710 174.600 0.100 0.000 1.134 129 S CA -0.343 57.816 58.200 -0.067 0.000 0.897 129 S CB 1.429 64.431 63.200 -0.331 0.000 1.094 129 S HN 0.674 nan 8.310 nan 0.000 0.473 130 c N 2.501 121.246 118.600 0.242 0.000 2.505 130 c HA 0.959 5.529 4.570 0.000 0.000 0.358 130 c C -0.375 173.730 174.090 0.025 0.000 1.226 130 c CA -0.448 56.009 56.329 0.213 0.000 1.900 130 c CB 0.995 43.732 42.510 0.378 0.000 2.306 130 c HN 1.041 nan 8.230 nan 0.000 0.512 131 D N -1.457 118.709 120.400 -0.390 0.000 2.664 131 D HA 0.397 5.037 4.640 0.000 0.000 0.292 131 D C -2.663 172.901 176.300 -1.227 0.000 1.214 131 D CA -1.060 52.178 54.000 -1.269 0.000 0.932 131 D CB 0.131 40.288 40.800 -1.071 0.000 1.420 131 D HN 0.069 nan 8.370 nan 0.000 0.471 132 P HA -0.130 nan 4.420 nan 0.000 0.218 132 P C 0.906 178.016 177.300 -0.316 0.000 1.146 132 P CA 1.406 64.032 63.100 -0.791 0.000 0.813 132 P CB 0.217 31.568 31.700 -0.582 0.000 0.778 133 Q N -1.626 117.984 119.800 -0.317 0.000 2.376 133 Q HA 0.334 4.674 4.340 0.000 0.000 0.206 133 Q C 1.125 177.063 176.000 -0.104 0.000 0.921 133 Q CA 0.692 56.398 55.803 -0.163 0.000 0.911 133 Q CB 0.261 28.906 28.738 -0.155 0.000 1.032 133 Q HN 0.199 nan 8.270 nan 0.000 0.510 134 G N -1.994 106.736 108.800 -0.116 0.000 2.351 134 G HA2 0.226 4.187 3.960 0.000 0.000 0.279 134 G HA3 0.226 4.187 3.960 0.000 0.000 0.279 134 G C -1.477 173.402 174.900 -0.035 0.000 1.297 134 G CA -0.495 44.580 45.100 -0.043 0.000 0.886 134 G HN 0.035 nan 8.290 nan 0.000 0.493 135 c N -0.197 118.392 118.600 -0.017 0.000 2.561 135 c HA 0.945 5.516 4.570 0.000 0.000 0.319 135 c C 0.289 174.317 174.090 -0.103 0.000 1.198 135 c CA -0.638 55.681 56.329 -0.016 0.000 1.665 135 c CB 1.384 43.916 42.510 0.037 0.000 2.258 135 c HN 0.786 nan 8.230 nan 0.000 0.493 136 R N 1.211 121.636 120.500 -0.124 0.000 2.807 136 R HA 0.645 4.985 4.340 0.000 0.000 0.276 136 R C -1.018 175.016 176.300 -0.443 0.000 0.979 136 R CA -0.631 55.290 56.100 -0.297 0.000 0.928 136 R CB 1.643 31.751 30.300 -0.320 0.000 1.191 136 R HN 0.636 nan 8.270 nan 0.000 0.471 137 M N 1.843 120.903 119.600 -0.900 0.000 2.274 137 M HA 0.395 4.875 4.480 0.000 0.000 0.344 137 M C -1.096 174.267 176.300 -1.563 0.000 1.161 137 M CA 0.175 54.734 55.300 -1.236 0.000 1.126 137 M CB 0.704 32.282 32.600 -1.704 0.000 1.522 137 M HN 0.337 nan 8.290 nan 0.000 0.461 138 F N 0.951 120.124 119.950 -1.295 0.000 2.576 138 F HA 0.857 5.384 4.527 0.000 0.000 0.313 138 F C -0.134 175.256 175.800 -0.683 0.000 1.078 138 F CA -0.723 56.659 58.000 -1.031 0.000 0.921 138 F CB 2.049 40.152 39.000 -1.494 0.000 1.232 138 F HN 0.620 nan 8.300 nan 0.000 0.459 139 A N 1.558 124.351 122.820 -0.044 0.000 2.586 139 A HA 0.720 5.040 4.320 0.000 0.000 0.291 139 A C -2.111 175.550 177.584 0.129 0.000 1.062 139 A CA -0.809 51.294 52.037 0.110 0.000 0.666 139 A CB 1.127 20.285 19.000 0.264 0.000 1.281 139 A HN 0.679 nan 8.150 nan 0.000 0.421 140 L N 2.028 123.329 121.223 0.130 0.000 2.268 140 L HA 0.386 4.726 4.340 0.000 0.000 0.289 140 L C 1.007 177.918 176.870 0.069 0.000 1.064 140 L CA -0.273 54.631 54.840 0.107 0.000 0.824 140 L CB 1.133 43.274 42.059 0.137 0.000 1.202 140 L HN 0.747 nan 8.230 nan 0.000 0.433 141 S N 1.887 117.608 115.700 0.034 0.000 2.576 141 S HA 0.021 4.491 4.470 0.000 0.000 0.272 141 S C 0.894 175.515 174.600 0.035 0.000 1.352 141 S CA -0.230 57.968 58.200 -0.004 0.000 1.021 141 S CB 0.703 63.878 63.200 -0.042 0.000 0.887 141 S HN 0.617 nan 8.310 nan 0.000 0.542 142 Q N 1.734 121.550 119.800 0.027 0.000 2.247 142 Q HA 0.183 4.523 4.340 0.000 0.000 0.204 142 Q C 1.073 177.124 176.000 0.085 0.000 0.872 142 Q CA 0.558 56.409 55.803 0.081 0.000 0.951 142 Q CB 0.440 29.225 28.738 0.079 0.000 1.099 142 Q HN 1.136 nan 8.270 nan 0.000 0.501 143 G N 2.004 110.819 108.800 0.025 0.000 2.272 143 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 143 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 143 G C -0.007 174.848 174.900 -0.075 0.000 1.067 143 G CA 1.027 46.123 45.100 -0.007 0.000 0.902 143 G HN 0.337 nan 8.290 nan 0.000 0.500 144 T N -1.238 113.267 114.554 -0.081 0.000 2.893 144 T HA 0.669 5.020 4.350 0.000 0.000 0.337 144 T C 0.329 174.963 174.700 -0.111 0.000 1.587 144 T CA 0.823 62.873 62.100 -0.083 0.000 1.066 144 T CB 1.069 69.933 68.868 -0.007 0.000 1.414 144 T HN 1.363 nan 8.240 nan 0.000 0.488 145 T N 1.855 116.339 114.554 -0.118 0.000 2.849 145 T HA 0.441 4.791 4.350 0.000 0.000 0.284 145 T C 1.443 176.053 174.700 -0.149 0.000 1.004 145 T CA -0.633 61.382 62.100 -0.141 0.000 1.021 145 T CB 0.861 69.652 68.868 -0.128 0.000 1.013 145 T HN 0.467 nan 8.240 nan 0.000 0.527 146 L N 0.432 121.531 121.223 -0.206 0.000 2.046 146 L HA 0.103 4.443 4.340 0.000 0.000 0.208 146 L C 2.481 179.184 176.870 -0.279 0.000 1.077 146 L CA 1.607 56.229 54.840 -0.363 0.000 0.747 146 L CB -0.643 41.161 42.059 -0.423 0.000 0.896 146 L HN 0.548 nan 8.230 nan 0.000 0.432 147 R N 0.216 120.664 120.500 -0.087 0.000 2.297 147 R HA 0.244 4.584 4.340 0.000 0.000 0.197 147 R C 0.772 177.078 176.300 0.011 0.000 0.943 147 R CA 0.500 56.610 56.100 0.016 0.000 1.038 147 R CB -0.934 29.394 30.300 0.048 0.000 0.957 147 R HN 0.423 nan 8.270 nan 0.000 0.484 148 G N 0.106 108.893 108.800 -0.023 0.000 2.544 148 G HA2 -0.004 3.956 3.960 0.000 0.000 0.242 148 G HA3 -0.004 3.956 3.960 0.000 0.000 0.242 148 G C 0.665 175.560 174.900 -0.008 0.000 1.247 148 G CA -0.461 44.633 45.100 -0.010 0.000 0.840 148 G HN 0.169 nan 8.290 nan 0.000 0.578 149 R N -0.435 120.028 120.500 -0.062 0.000 2.152 149 R HA -0.082 4.258 4.340 0.000 0.000 0.232 149 R C 1.689 177.879 176.300 -0.185 0.000 1.117 149 R CA 1.061 57.079 56.100 -0.137 0.000 0.981 149 R CB -0.101 30.066 30.300 -0.222 0.000 0.870 149 R HN 0.656 nan 8.270 nan 0.000 0.451 150 H N -0.483 118.568 119.070 -0.031 0.000 2.563 150 H HA 0.088 4.645 4.556 0.000 0.000 0.272 150 H C 1.710 177.035 175.328 -0.005 0.000 1.005 150 H CA 0.773 56.797 56.048 -0.040 0.000 1.171 150 H CB 0.201 29.906 29.762 -0.094 0.000 1.351 150 H HN 0.265 nan 8.280 nan 0.000 0.602 151 A N 1.345 124.219 122.820 0.089 0.000 2.067 151 A HA -0.146 4.175 4.320 0.000 0.000 0.219 151 A C 1.406 179.095 177.584 0.175 0.000 1.158 151 A CA 0.195 52.294 52.037 0.103 0.000 0.661 151 A CB -0.462 18.553 19.000 0.026 0.000 0.801 151 A HN 0.245 nan 8.150 nan 0.000 0.452 152 N N 0.381 119.158 118.700 0.129 0.000 2.434 152 N HA 0.301 5.041 4.740 0.000 0.000 0.268 152 N C 0.895 176.458 175.510 0.088 0.000 1.256 152 N CA 1.444 54.556 53.050 0.103 0.000 0.914 152 N CB 0.023 38.538 38.487 0.045 0.000 1.088 152 N HN 0.669 nan 8.380 nan 0.000 0.478 153 G N 2.040 110.893 108.800 0.087 0.000 2.179 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 153 G C 0.732 175.702 174.900 0.117 0.000 0.990 153 G CA 0.460 45.604 45.100 0.074 0.000 0.646 153 G HN 0.782 nan 8.290 nan 0.000 0.517 154 T N -0.903 113.735 114.554 0.139 0.000 3.160 154 T HA 0.284 4.634 4.350 0.000 0.000 0.257 154 T C 2.175 176.948 174.700 0.121 0.000 1.147 154 T CA 0.815 63.004 62.100 0.148 0.000 1.064 154 T CB 0.143 69.100 68.868 0.149 0.000 0.949 154 T HN 0.547 nan 8.240 nan 0.000 0.526 155 I N 0.686 121.313 120.570 0.095 0.000 2.335 155 I HA -0.150 4.020 4.170 0.000 0.000 0.251 155 I C 1.140 177.302 176.117 0.075 0.000 1.129 155 I CA 0.887 62.220 61.300 0.055 0.000 1.402 155 I CB -0.208 37.803 38.000 0.017 0.000 1.069 155 I HN 0.324 nan 8.210 nan 0.000 0.424 156 H N 1.561 120.634 119.070 0.005 0.000 2.964 156 H HA -0.054 4.502 4.556 0.000 0.000 0.328 156 H C 0.896 176.214 175.328 -0.017 0.000 1.030 156 H CA 0.551 56.592 56.048 -0.011 0.000 1.445 156 H CB 0.474 30.240 29.762 0.006 0.000 1.449 156 H HN 0.209 nan 8.280 nan 0.000 0.581 157 D N 4.309 124.480 120.400 -0.382 0.000 2.194 157 D HA -0.027 4.613 4.640 0.000 0.000 0.204 157 D C 0.106 176.239 176.300 -0.279 0.000 0.964 157 D CA 1.053 54.895 54.000 -0.263 0.000 0.846 157 D CB 0.372 41.012 40.800 -0.267 0.000 0.962 157 D HN 0.488 nan 8.370 nan 0.000 0.490 158 R N 0.155 120.339 120.500 -0.526 0.000 2.476 158 R HA 0.465 4.805 4.340 0.000 0.000 0.305 158 R C -0.595 175.615 176.300 -0.149 0.000 0.965 158 R CA -0.353 55.454 56.100 -0.489 0.000 0.867 158 R CB 2.195 31.812 30.300 -1.137 0.000 1.176 158 R HN -0.033 nan 8.270 nan 0.000 0.447 159 S N 1.226 116.952 115.700 0.043 0.000 2.607 159 S HA 0.478 4.948 4.470 0.000 0.000 0.273 159 S C -2.520 171.967 174.600 -0.189 0.000 1.148 159 S CA -1.329 56.819 58.200 -0.087 0.000 0.833 159 S CB 2.174 65.341 63.200 -0.055 0.000 1.130 159 S HN 0.268 nan 8.310 nan 0.000 0.470 160 P HA 0.243 nan 4.420 nan 0.000 0.242 160 P C 0.010 177.062 177.300 -0.414 0.000 1.197 160 P CA 0.480 63.286 63.100 -0.490 0.000 0.765 160 P CB -0.447 30.945 31.700 -0.514 0.000 0.936 161 F N -1.322 118.676 119.950 0.080 0.000 2.653 161 F HA 0.255 4.782 4.527 0.000 0.000 0.304 161 F C 1.266 177.085 175.800 0.032 0.000 1.092 161 F CA -0.680 57.339 58.000 0.032 0.000 1.279 161 F CB 0.162 39.167 39.000 0.008 0.000 1.044 161 F HN -0.321 nan 8.300 nan 0.000 0.564 162 R N 1.547 122.126 120.500 0.131 0.000 2.500 162 R HA 0.802 5.143 4.340 0.000 0.000 0.277 162 R C -0.494 175.837 176.300 0.051 0.000 1.026 162 R CA -0.470 55.697 56.100 0.112 0.000 1.058 162 R CB 1.488 31.884 30.300 0.160 0.000 1.078 162 R HN 0.126 nan 8.270 nan 0.000 0.509 163 A N 1.911 124.750 122.820 0.030 0.000 2.589 163 A HA 0.342 4.662 4.320 0.000 0.000 0.296 163 A C -1.581 175.997 177.584 -0.011 0.000 1.062 163 A CA -0.782 51.244 52.037 -0.018 0.000 0.686 163 A CB 1.414 20.388 19.000 -0.044 0.000 1.282 163 A HN 0.539 nan 8.150 nan 0.000 0.404 164 L N 2.841 124.044 121.223 -0.034 0.000 2.360 164 L HA 0.655 4.995 4.340 0.000 0.000 0.276 164 L C -0.224 176.615 176.870 -0.051 0.000 1.121 164 L CA 0.256 55.095 54.840 -0.001 0.000 0.845 164 L CB -0.086 41.987 42.059 0.022 0.000 1.143 164 L HN 0.560 nan 8.230 nan 0.000 0.452 165 I N 1.995 122.553 120.570 -0.020 0.000 2.785 165 I HA 0.859 5.029 4.170 0.000 0.000 0.302 165 I C -0.437 175.609 176.117 -0.117 0.000 1.069 165 I CA -0.581 60.690 61.300 -0.050 0.000 1.045 165 I CB 2.208 40.202 38.000 -0.009 0.000 1.236 165 I HN 0.641 nan 8.210 nan 0.000 0.429 166 S N 2.924 118.466 115.700 -0.263 0.000 2.570 166 S HA 0.882 5.352 4.470 0.000 0.000 0.286 166 S C -1.320 173.175 174.600 -0.175 0.000 1.099 166 S CA -0.618 57.172 58.200 -0.684 0.000 0.913 166 S CB 1.534 63.891 63.200 -1.405 0.000 1.085 166 S HN 1.063 nan 8.310 nan 0.000 0.480 167 W N -0.086 120.908 121.300 -0.511 0.000 3.066 167 W HA 0.650 5.310 4.660 0.000 0.000 0.330 167 W C -1.030 175.332 176.519 -0.261 0.000 1.253 167 W CA -0.911 56.245 57.345 -0.314 0.000 1.187 167 W CB 0.458 29.775 29.460 -0.239 0.000 1.434 167 W HN 0.828 nan 8.180 nan 0.000 0.572 168 E N 2.934 123.131 120.200 -0.005 0.000 2.480 168 E HA 0.001 4.351 4.350 0.000 0.000 0.258 168 E C 0.281 176.818 176.600 -0.104 0.000 0.984 168 E CA -0.318 56.039 56.400 -0.072 0.000 0.930 168 E CB 0.529 30.231 29.700 0.002 0.000 0.936 168 E HN 0.639 nan 8.360 nan 0.000 0.466 169 M N 4.919 124.402 119.600 -0.195 0.000 2.286 169 M HA -0.048 4.432 4.480 0.000 0.000 0.365 169 M C 0.953 177.220 176.300 -0.055 0.000 1.443 169 M CA 1.912 57.096 55.300 -0.193 0.000 0.951 169 M CB -0.051 32.456 32.600 -0.154 0.000 1.961 169 M HN 0.885 nan 8.290 nan 0.000 0.468 170 G N 2.826 111.622 108.800 -0.006 0.000 2.349 170 G HA2 -0.208 3.752 3.960 0.000 0.000 0.213 170 G HA3 -0.208 3.752 3.960 0.000 0.000 0.213 170 G C -0.032 174.937 174.900 0.115 0.000 1.044 170 G CA -0.061 45.068 45.100 0.047 0.000 0.633 170 G HN 0.667 nan 8.290 nan 0.000 0.506 171 Q N 1.142 121.046 119.800 0.174 0.000 2.421 171 Q HA 0.552 4.892 4.340 0.000 0.000 0.255 171 Q C 0.638 176.759 176.000 0.203 0.000 1.013 171 Q CA 0.244 56.151 55.803 0.173 0.000 0.895 171 Q CB 1.032 29.875 28.738 0.176 0.000 1.271 171 Q HN 0.828 nan 8.270 nan 0.000 0.460 172 A N 3.142 125.957 122.820 -0.008 0.000 2.322 172 A HA 0.434 4.754 4.320 0.000 0.000 0.269 172 A C -2.200 175.027 177.584 -0.595 0.000 1.094 172 A CA -1.444 50.486 52.037 -0.178 0.000 0.807 172 A CB 0.048 18.971 19.000 -0.127 0.000 1.047 172 A HN 0.453 nan 8.150 nan 0.000 0.487 173 P HA 0.204 nan 4.420 nan 0.000 0.286 173 P C -0.392 176.503 177.300 -0.675 0.000 1.321 173 P CA 0.113 62.425 63.100 -1.314 0.000 0.790 173 P CB 0.855 31.446 31.700 -1.849 0.000 0.897 174 S N 3.645 119.037 115.700 -0.513 0.000 2.704 174 S HA 0.620 5.090 4.470 0.000 0.000 0.305 174 S C -2.074 172.249 174.600 -0.462 0.000 1.107 174 S CA -1.872 56.074 58.200 -0.424 0.000 0.993 174 S CB 1.268 64.281 63.200 -0.311 0.000 1.110 174 S HN 0.044 nan 8.310 nan 0.000 0.534 175 P HA 0.050 nan 4.420 nan 0.000 0.231 175 P C 0.112 177.176 177.300 -0.392 0.000 1.158 175 P CA 1.036 63.811 63.100 -0.541 0.000 0.763 175 P CB -0.310 30.999 31.700 -0.651 0.000 0.805 176 Y N -0.936 119.313 120.300 -0.084 0.000 2.481 176 Y HA 0.149 4.700 4.550 0.000 0.000 0.258 176 Y C 1.665 177.523 175.900 -0.070 0.000 1.103 176 Y CA -0.183 57.878 58.100 -0.064 0.000 1.287 176 Y CB -0.226 38.207 38.460 -0.045 0.000 1.108 176 Y HN 0.063 nan 8.280 nan 0.000 0.529 177 N N -0.037 118.664 118.700 0.001 0.000 2.197 177 N HA 0.031 4.771 4.740 0.000 0.000 0.228 177 N C -0.511 174.981 175.510 -0.031 0.000 1.212 177 N CA 0.093 53.138 53.050 -0.009 0.000 0.883 177 N CB -0.236 38.245 38.487 -0.010 0.000 1.107 177 N HN 0.055 nan 8.380 nan 0.000 0.519 178 T N -1.685 112.823 114.554 -0.077 0.000 2.855 178 T HA 0.465 4.815 4.350 0.000 0.000 0.281 178 T C -0.279 174.378 174.700 -0.071 0.000 1.007 178 T CA -0.930 61.130 62.100 -0.068 0.000 1.009 178 T CB 2.443 71.216 68.868 -0.158 0.000 0.983 178 T HN 0.182 nan 8.240 nan 0.000 0.455 179 R N 2.181 122.633 120.500 -0.081 0.000 2.294 179 R HA 0.540 4.880 4.340 0.000 0.000 0.319 179 R C -1.061 175.154 176.300 -0.141 0.000 0.984 179 R CA -0.680 55.353 56.100 -0.111 0.000 0.861 179 R CB 0.949 31.172 30.300 -0.129 0.000 1.104 179 R HN 0.596 nan 8.270 nan 0.000 0.451 180 V N 5.537 125.364 119.914 -0.145 0.000 2.427 180 V HA 0.038 4.158 4.120 0.000 0.000 0.268 180 V C 0.939 176.863 176.094 -0.284 0.000 1.046 180 V CA 0.068 62.257 62.300 -0.184 0.000 0.970 180 V CB 1.287 33.014 31.823 -0.160 0.000 1.001 180 V HN 0.895 nan 8.190 nan 0.000 0.476 181 E N 2.843 122.862 120.200 -0.302 0.000 2.140 181 E HA 0.082 4.432 4.350 0.000 0.000 0.191 181 E C 0.454 176.579 176.600 -0.791 0.000 0.973 181 E CA 0.968 57.132 56.400 -0.394 0.000 0.829 181 E CB 0.545 30.146 29.700 -0.165 0.000 0.781 181 E HN 0.928 nan 8.360 nan 0.000 0.466 182 c N -1.146 117.080 118.600 -0.624 0.000 3.176 182 c HA 0.491 5.061 4.570 0.000 0.000 0.343 182 c C -1.218 172.715 174.090 -0.263 0.000 1.332 182 c CA -1.381 54.544 56.329 -0.673 0.000 1.200 182 c CB 0.525 42.648 42.510 -0.644 0.000 1.440 182 c HN 0.003 nan 8.230 nan 0.000 0.458 183 I N 2.333 122.831 120.570 -0.119 0.000 2.354 183 I HA 0.846 5.016 4.170 0.000 0.000 0.292 183 I C 0.815 176.857 176.117 -0.125 0.000 0.989 183 I CA 1.018 62.273 61.300 -0.076 0.000 1.188 183 I CB 0.506 38.497 38.000 -0.015 0.000 1.342 183 I HN 1.576 nan 8.210 nan 0.000 0.457 184 G N 6.304 115.012 108.800 -0.153 0.000 2.352 184 G HA2 0.083 4.043 3.960 0.000 0.000 0.283 184 G HA3 0.083 4.043 3.960 0.000 0.000 0.283 184 G C -1.042 173.757 174.900 -0.167 0.000 1.308 184 G CA -0.386 44.508 45.100 -0.343 0.000 0.892 184 G HN 0.638 nan 8.290 nan 0.000 0.504 185 W N -0.342 120.958 121.300 0.000 0.000 2.284 185 W HA 0.639 5.300 4.660 0.000 0.000 0.334 185 W C -0.020 176.510 176.519 0.019 0.000 0.917 185 W CA 0.151 57.496 57.345 0.000 0.000 1.621 185 W CB 0.421 29.862 29.460 -0.031 0.000 1.129 185 W HN 0.949 nan 8.180 nan 0.000 0.528 186 S N 1.866 117.690 115.700 0.208 0.000 2.543 186 S HA 0.591 5.061 4.470 0.000 0.000 0.271 186 S C -0.744 173.894 174.600 0.063 0.000 1.148 186 S CA -0.001 58.327 58.200 0.213 0.000 0.914 186 S CB 1.655 65.041 63.200 0.310 0.000 1.096 186 S HN 0.262 nan 8.310 nan 0.000 0.471 187 S N 2.158 117.916 115.700 0.098 0.000 2.638 187 S HA 0.879 5.349 4.470 0.000 0.000 0.274 187 S C -0.743 173.869 174.600 0.020 0.000 1.157 187 S CA -0.475 57.768 58.200 0.073 0.000 0.826 187 S CB 1.701 64.990 63.200 0.148 0.000 1.139 187 S HN 0.919 nan 8.310 nan 0.000 0.474 188 T N -0.131 114.425 114.554 0.003 0.000 2.816 188 T HA 0.788 5.138 4.350 0.000 0.000 0.299 188 T C -1.631 173.065 174.700 -0.007 0.000 1.230 188 T CA -0.219 61.825 62.100 -0.093 0.000 1.007 188 T CB 1.617 70.414 68.868 -0.118 0.000 1.289 188 T HN 1.262 nan 8.240 nan 0.000 0.508 189 S N 0.079 115.746 115.700 -0.054 0.000 2.542 189 S HA 0.725 5.195 4.470 0.000 0.000 0.276 189 S C -1.436 173.126 174.600 -0.064 0.000 1.148 189 S CA -0.402 57.765 58.200 -0.055 0.000 0.886 189 S CB 0.232 63.333 63.200 -0.166 0.000 1.109 189 S HN 1.353 nan 8.310 nan 0.000 0.458 190 c N 2.671 121.281 118.600 0.016 0.000 3.239 190 c HA 0.677 5.247 4.570 0.000 0.000 0.329 190 c C -1.076 173.128 174.090 0.190 0.000 1.252 190 c CA -0.887 55.509 56.329 0.112 0.000 1.323 190 c CB 0.938 43.522 42.510 0.123 0.000 1.663 190 c HN 0.986 nan 8.230 nan 0.000 0.487 191 H N 1.634 120.828 119.070 0.206 0.000 2.467 191 H HA 0.340 4.896 4.556 0.000 0.000 0.326 191 H C -0.076 175.480 175.328 0.380 0.000 1.094 191 H CA 0.531 56.705 56.048 0.211 0.000 1.253 191 H CB 1.942 31.715 29.762 0.019 0.000 1.439 191 H HN 0.957 nan 8.280 nan 0.000 0.479 192 D N 2.140 122.737 120.400 0.329 0.000 2.328 192 D HA 0.110 4.750 4.640 0.000 0.000 0.221 192 D C 1.449 178.159 176.300 0.684 0.000 1.072 192 D CA 0.563 54.837 54.000 0.457 0.000 0.850 192 D CB 0.378 41.396 40.800 0.365 0.000 0.922 192 D HN 0.870 nan 8.370 nan 0.000 0.516 193 G N -0.031 109.298 108.800 0.882 0.000 2.279 193 G HA2 -0.319 3.641 3.960 0.000 0.000 0.223 193 G HA3 -0.319 3.641 3.960 0.000 0.000 0.223 193 G C 1.010 176.186 174.900 0.460 0.000 1.015 193 G CA 0.467 46.011 45.100 0.741 0.000 0.621 193 G HN 0.213 nan 8.290 nan 0.000 0.506 194 M N 0.136 119.927 119.600 0.318 0.000 2.751 194 M HA 0.383 4.863 4.480 0.000 0.000 0.252 194 M C 1.014 177.279 176.300 -0.058 0.000 1.264 194 M CA 1.474 56.843 55.300 0.115 0.000 1.237 194 M CB -0.412 32.208 32.600 0.033 0.000 1.242 194 M HN 0.223 nan 8.290 nan 0.000 0.525 195 S N -0.680 114.776 115.700 -0.407 0.000 2.685 195 S HA 0.550 5.020 4.470 0.000 0.000 0.282 195 S C -0.658 173.351 174.600 -0.986 0.000 1.159 195 S CA -0.858 56.883 58.200 -0.766 0.000 0.833 195 S CB 3.026 65.666 63.200 -0.933 0.000 1.151 195 S HN 0.251 nan 8.310 nan 0.000 0.485 196 R N 1.282 121.406 120.500 -0.627 0.000 2.254 196 R HA 0.502 4.842 4.340 0.000 0.000 0.318 196 R C -0.626 175.619 176.300 -0.092 0.000 1.031 196 R CA -0.283 55.672 56.100 -0.241 0.000 0.905 196 R CB 0.604 30.915 30.300 0.019 0.000 1.050 196 R HN 0.731 nan 8.270 nan 0.000 0.456 197 M N 3.517 123.168 119.600 0.085 0.000 2.188 197 M HA 0.272 4.752 4.480 0.000 0.000 0.357 197 M C -1.227 175.119 176.300 0.077 0.000 1.204 197 M CA 0.091 55.487 55.300 0.160 0.000 1.095 197 M CB 1.402 34.088 32.600 0.143 0.000 1.604 197 M HN 0.607 nan 8.290 nan 0.000 0.464 198 S N 5.680 121.440 115.700 0.100 0.000 2.536 198 S HA 0.714 5.184 4.470 0.000 0.000 0.287 198 S C -0.927 173.717 174.600 0.074 0.000 1.101 198 S CA -0.689 57.546 58.200 0.060 0.000 0.950 198 S CB 1.579 64.793 63.200 0.024 0.000 1.056 198 S HN 0.709 nan 8.310 nan 0.000 0.481 199 I N 1.657 122.239 120.570 0.020 0.000 2.533 199 I HA 0.481 4.651 4.170 0.000 0.000 0.290 199 I C -1.028 175.093 176.117 0.006 0.000 1.056 199 I CA -0.451 60.860 61.300 0.019 0.000 1.057 199 I CB 1.765 39.722 38.000 -0.072 0.000 1.240 199 I HN 0.506 nan 8.210 nan 0.000 0.423 200 c N 6.111 124.714 118.600 0.005 0.000 2.441 200 c HA 0.644 5.214 4.570 0.000 0.000 0.318 200 c C -0.076 173.905 174.090 -0.183 0.000 1.222 200 c CA -0.611 55.666 56.329 -0.086 0.000 1.474 200 c CB 1.517 43.969 42.510 -0.098 0.000 2.125 200 c HN 0.605 nan 8.230 nan 0.000 0.479 201 M N 3.122 122.507 119.600 -0.358 0.000 2.318 201 M HA 0.593 5.073 4.480 0.000 0.000 0.347 201 M C 0.422 176.026 176.300 -1.160 0.000 1.175 201 M CA 0.560 55.489 55.300 -0.620 0.000 1.075 201 M CB 1.455 33.675 32.600 -0.632 0.000 1.614 201 M HN 0.867 nan 8.290 nan 0.000 0.456 202 S N 0.802 115.949 115.700 -0.922 0.000 2.720 202 S HA 1.026 5.496 4.470 0.000 0.000 0.287 202 S C -0.225 174.217 174.600 -0.262 0.000 1.168 202 S CA -0.191 57.432 58.200 -0.962 0.000 0.832 202 S CB 1.516 64.438 63.200 -0.464 0.000 1.166 202 S HN 1.575 nan 8.310 nan 0.000 0.493 203 G N 0.277 109.164 108.800 0.146 0.000 2.434 203 G HA2 0.202 4.162 3.960 0.000 0.000 0.671 203 G HA3 0.202 4.162 3.960 0.000 0.000 0.671 203 G C -3.464 171.650 174.900 0.356 0.000 1.280 203 G CA -0.357 44.870 45.100 0.212 0.000 0.975 203 G HN 0.823 nan 8.290 nan 0.000 0.510 204 P HA 0.306 nan 4.420 nan 0.000 0.276 204 P C 0.552 177.906 177.300 0.090 0.000 1.252 204 P CA -0.521 62.641 63.100 0.104 0.000 0.802 204 P CB 0.674 32.405 31.700 0.052 0.000 1.035 205 N N 1.347 120.041 118.700 -0.010 0.000 2.137 205 N HA -0.172 4.568 4.740 0.000 0.000 0.190 205 N C 1.166 176.668 175.510 -0.013 0.000 1.017 205 N CA 1.493 54.511 53.050 -0.054 0.000 0.859 205 N CB -0.839 37.587 38.487 -0.101 0.000 1.002 205 N HN 0.573 nan 8.380 nan 0.000 0.428 206 N N -0.574 118.124 118.700 -0.003 0.000 2.322 206 N HA 0.004 4.744 4.740 0.000 0.000 0.194 206 N C -0.221 175.293 175.510 0.006 0.000 1.126 206 N CA 0.280 53.327 53.050 -0.005 0.000 0.845 206 N CB 0.054 38.538 38.487 -0.006 0.000 0.976 206 N HN -0.034 nan 8.380 nan 0.000 0.475 207 N N -0.374 118.342 118.700 0.027 0.000 2.550 207 N HA 0.254 4.994 4.740 0.000 0.000 0.277 207 N C -1.220 174.318 175.510 0.046 0.000 1.595 207 N CA -0.149 52.917 53.050 0.027 0.000 0.888 207 N CB 0.758 39.261 38.487 0.027 0.000 1.424 207 N HN 0.345 nan 8.380 nan 0.000 0.501 208 A N 0.382 123.243 122.820 0.067 0.000 2.313 208 A HA 0.723 5.044 4.320 0.000 0.000 0.261 208 A C 0.373 177.943 177.584 -0.022 0.000 1.090 208 A CA 0.038 52.126 52.037 0.085 0.000 0.807 208 A CB 0.340 19.481 19.000 0.235 0.000 1.055 208 A HN 0.422 nan 8.150 nan 0.000 0.492 209 S N -0.910 114.743 115.700 -0.078 0.000 2.541 209 S HA 0.730 5.200 4.470 0.000 0.000 0.271 209 S C -0.608 173.920 174.600 -0.120 0.000 1.133 209 S CA -0.124 58.030 58.200 -0.076 0.000 0.876 209 S CB 1.349 64.527 63.200 -0.038 0.000 1.105 209 S HN 1.976 nan 8.310 nan 0.000 0.470 210 A N 1.791 124.572 122.820 -0.065 0.000 2.301 210 A HA 0.771 5.091 4.320 0.000 0.000 0.312 210 A C -0.491 177.091 177.584 -0.004 0.000 1.182 210 A CA -0.758 51.251 52.037 -0.047 0.000 0.826 210 A CB 0.720 19.728 19.000 0.014 0.000 1.134 210 A HN 1.091 nan 8.150 nan 0.000 0.501 211 V N 2.963 122.890 119.914 0.022 0.000 2.417 211 V HA 0.391 4.511 4.120 0.000 0.000 0.291 211 V C -0.316 175.851 176.094 0.122 0.000 1.024 211 V CA -0.523 61.807 62.300 0.049 0.000 0.861 211 V CB 1.539 33.422 31.823 0.099 0.000 0.985 211 V HN 0.611 nan 8.190 nan 0.000 0.436 212 V N 4.160 124.074 119.914 -0.001 0.000 2.347 212 V HA 0.426 4.546 4.120 0.000 0.000 0.280 212 V C -0.782 175.304 176.094 -0.013 0.000 1.021 212 V CA -0.587 61.697 62.300 -0.026 0.000 0.847 212 V CB 1.058 32.765 31.823 -0.193 0.000 0.990 212 V HN 0.863 nan 8.190 nan 0.000 0.444 213 W N 4.017 125.280 121.300 -0.061 0.000 2.512 213 W HA 0.669 5.329 4.660 0.000 0.000 0.335 213 W C -0.586 175.978 176.519 0.075 0.000 1.088 213 W CA -0.853 56.494 57.345 0.004 0.000 1.236 213 W CB 1.082 30.539 29.460 -0.005 0.000 1.307 213 W HN 0.541 nan 8.180 nan 0.000 0.567 214 Y N 0.615 121.008 120.300 0.155 0.000 2.396 214 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 214 Y C 0.790 176.743 175.900 0.089 0.000 1.034 214 Y CA -0.381 57.768 58.100 0.082 0.000 1.057 214 Y CB 1.965 40.446 38.460 0.035 0.000 1.220 214 Y HN 0.765 nan 8.280 nan 0.000 0.440 215 G N 3.274 111.823 108.800 -0.420 0.000 2.283 215 G HA2 -0.049 3.911 3.960 0.000 0.000 0.280 215 G HA3 -0.049 3.911 3.960 0.000 0.000 0.280 215 G C 0.996 175.879 174.900 -0.029 0.000 1.029 215 G CA 0.877 45.810 45.100 -0.279 0.000 0.840 215 G HN 2.152 nan 8.290 nan 0.000 0.505 216 G N -1.954 106.899 108.800 0.088 0.000 2.148 216 G HA2 -0.252 3.709 3.960 0.000 0.000 0.254 216 G HA3 -0.252 3.709 3.960 0.000 0.000 0.254 216 G C 0.294 175.444 174.900 0.416 0.000 0.981 216 G CA 1.005 46.233 45.100 0.212 0.000 0.670 216 G HN 1.075 nan 8.290 nan 0.000 0.528 217 R N 0.538 121.232 120.500 0.324 0.000 2.670 217 R HA 0.518 4.858 4.340 0.000 0.000 0.289 217 R C -2.659 173.530 176.300 -0.185 0.000 0.965 217 R CA -2.034 54.128 56.100 0.103 0.000 0.899 217 R CB 2.480 32.800 30.300 0.035 0.000 1.173 217 R HN 0.084 nan 8.270 nan 0.000 0.456 218 P HA 0.089 nan 4.420 nan 0.000 0.276 218 P C -0.101 176.959 177.300 -0.400 0.000 1.235 218 P CA -0.024 62.489 63.100 -0.979 0.000 0.772 218 P CB 1.000 31.995 31.700 -1.175 0.000 0.871 219 I N 1.128 121.538 120.570 -0.266 0.000 3.443 219 I HA 0.156 4.326 4.170 0.000 0.000 0.277 219 I C 0.913 176.980 176.117 -0.084 0.000 1.169 219 I CA 0.973 62.206 61.300 -0.111 0.000 1.419 219 I CB -0.570 37.415 38.000 -0.025 0.000 1.331 219 I HN 0.250 nan 8.210 nan 0.000 0.458 220 T N 1.747 116.256 114.554 -0.076 0.000 2.909 220 T HA 0.558 4.908 4.350 0.000 0.000 0.299 220 T C -0.904 173.785 174.700 -0.019 0.000 1.073 220 T CA -0.488 61.608 62.100 -0.007 0.000 0.999 220 T CB 2.864 71.792 68.868 0.100 0.000 1.098 220 T HN -0.073 nan 8.240 nan 0.000 0.477 221 E N 1.230 121.435 120.200 0.008 0.000 2.238 221 E HA 0.688 5.038 4.350 0.000 0.000 0.267 221 E C -0.976 175.662 176.600 0.063 0.000 0.887 221 E CA -0.556 55.853 56.400 0.015 0.000 0.769 221 E CB 2.009 31.702 29.700 -0.012 0.000 1.187 221 E HN 0.454 nan 8.360 nan 0.000 0.416 222 I N 3.399 124.017 120.570 0.080 0.000 2.468 222 I HA 0.340 4.510 4.170 0.000 0.000 0.284 222 I C -2.368 173.806 176.117 0.094 0.000 1.038 222 I CA -2.331 59.047 61.300 0.131 0.000 1.083 222 I CB 1.876 40.008 38.000 0.221 0.000 1.223 222 I HN 0.283 nan 8.210 nan 0.000 0.443 223 P HA 0.076 nan 4.420 nan 0.000 0.278 223 P C -0.097 177.235 177.300 0.052 0.000 1.238 223 P CA -0.317 62.819 63.100 0.059 0.000 0.794 223 P CB 1.149 32.889 31.700 0.066 0.000 0.955 224 S N 1.889 117.555 115.700 -0.057 0.000 2.593 224 S HA -0.039 4.431 4.470 0.000 0.000 0.300 224 S C 0.653 175.221 174.600 -0.054 0.000 1.267 224 S CA -0.268 57.811 58.200 -0.201 0.000 1.065 224 S CB -0.320 62.789 63.200 -0.151 0.000 0.807 224 S HN 0.573 nan 8.310 nan 0.000 0.499 225 W N 3.658 124.973 121.300 0.024 0.000 3.114 225 W HA 0.586 5.247 4.660 0.000 0.000 0.279 225 W C 1.116 177.642 176.519 0.012 0.000 1.277 225 W CA 0.079 57.433 57.345 0.015 0.000 1.630 225 W CB -0.401 29.064 29.460 0.009 0.000 1.087 225 W HN 0.682 nan 8.180 nan 0.000 0.637 226 A N 0.505 123.309 122.820 -0.028 0.000 2.551 226 A HA 0.578 4.899 4.320 0.000 0.000 0.252 226 A C 1.740 179.308 177.584 -0.026 0.000 1.199 226 A CA 0.264 52.324 52.037 0.039 0.000 0.972 226 A CB -0.550 18.491 19.000 0.067 0.000 1.153 226 A HN 0.771 nan 8.150 nan 0.000 0.559 227 G N 0.368 109.128 108.800 -0.066 0.000 2.249 227 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 227 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 227 G C -0.138 174.731 174.900 -0.051 0.000 1.036 227 G CA 0.548 45.621 45.100 -0.045 0.000 0.824 227 G HN 0.742 nan 8.290 nan 0.000 0.504 228 N N -0.111 118.541 118.700 -0.080 0.000 2.710 228 N HA 0.330 5.070 4.740 0.000 0.000 0.244 228 N C 0.577 176.041 175.510 -0.076 0.000 1.321 228 N CA -0.345 52.664 53.050 -0.068 0.000 0.758 228 N CB -0.275 38.178 38.487 -0.056 0.000 1.284 228 N HN 0.773 nan 8.380 nan 0.000 0.530 229 I N 0.744 121.283 120.570 -0.051 0.000 7.154 229 I HA -0.328 3.843 4.170 0.000 0.000 0.126 229 I C -0.031 176.109 176.117 0.038 0.000 1.808 229 I CA -0.006 61.291 61.300 -0.005 0.000 2.123 229 I CB -0.838 37.084 38.000 -0.130 0.000 3.552 229 I HN 0.357 nan 8.210 nan 0.000 0.195 230 L N 5.703 126.917 121.223 -0.015 0.000 2.640 230 L HA 0.190 4.530 4.340 0.000 0.000 0.280 230 L C 0.838 177.737 176.870 0.049 0.000 1.229 230 L CA 1.040 55.782 54.840 -0.163 0.000 0.919 230 L CB 0.123 42.000 42.059 -0.304 0.000 1.168 230 L HN 0.577 nan 8.230 nan 0.000 0.496 231 R N 2.403 122.908 120.500 0.008 0.000 2.716 231 R HA 0.708 5.049 4.340 0.000 0.000 0.271 231 R C -1.033 175.306 176.300 0.065 0.000 1.028 231 R CA -0.624 55.547 56.100 0.119 0.000 0.883 231 R CB 1.384 31.792 30.300 0.181 0.000 1.250 231 R HN 0.541 nan 8.270 nan 0.000 0.465 232 T N -1.388 113.211 114.554 0.076 0.000 2.564 232 T HA 0.186 4.536 4.350 0.000 0.000 0.265 232 T C 0.311 175.025 174.700 0.024 0.000 0.908 232 T CA -0.305 61.821 62.100 0.042 0.000 1.166 232 T CB 1.352 70.240 68.868 0.033 0.000 1.497 232 T HN 0.648 nan 8.240 nan 0.000 0.484 233 Q N 0.047 119.834 119.800 -0.023 0.000 2.079 233 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 233 Q C -0.058 175.901 176.000 -0.068 0.000 0.974 233 Q CA 1.358 57.123 55.803 -0.062 0.000 0.840 233 Q CB 0.094 28.768 28.738 -0.107 0.000 0.898 233 Q HN 0.625 nan 8.270 nan 0.000 0.430 234 E N -0.506 119.637 120.200 -0.095 0.000 3.286 234 E HA -0.170 4.180 4.350 0.000 0.000 0.292 234 E C -0.382 176.024 176.600 -0.322 0.000 0.928 234 E CA 1.162 57.530 56.400 -0.054 0.000 0.982 234 E CB -2.219 27.609 29.700 0.213 0.000 1.500 234 E HN 0.460 nan 8.360 nan 0.000 0.441 235 S N -1.428 113.878 115.700 -0.657 0.000 2.727 235 S HA 0.486 4.957 4.470 0.000 0.000 0.278 235 S C -0.321 173.807 174.600 -0.787 0.000 1.186 235 S CA -0.629 57.014 58.200 -0.928 0.000 0.836 235 S CB 2.032 65.188 63.200 -0.074 0.000 1.186 235 S HN 0.232 nan 8.310 nan 0.000 0.499 236 E N 0.045 120.011 120.200 -0.389 0.000 2.398 236 E HA 0.416 4.766 4.350 0.000 0.000 0.263 236 E C 0.539 177.104 176.600 -0.058 0.000 1.046 236 E CA -0.861 55.447 56.400 -0.155 0.000 0.908 236 E CB 0.187 29.923 29.700 0.060 0.000 0.963 236 E HN 0.828 nan 8.360 nan 0.000 0.431 237 c N 1.659 120.236 118.600 -0.038 0.000 2.574 237 c HA 0.744 5.314 4.570 0.000 0.000 0.335 237 c C 0.198 174.321 174.090 0.055 0.000 1.493 237 c CA -0.867 55.464 56.329 0.002 0.000 2.217 237 c CB -0.036 42.474 42.510 -0.000 0.000 2.056 237 c HN 0.593 nan 8.230 nan 0.000 0.607 238 V N -0.427 119.501 119.914 0.024 0.000 2.841 238 V HA 0.551 4.671 4.120 0.000 0.000 0.310 238 V C -0.349 175.726 176.094 -0.031 0.000 1.090 238 V CA -0.234 62.051 62.300 -0.024 0.000 0.930 238 V CB 1.273 33.061 31.823 -0.058 0.000 1.014 238 V HN 1.201 nan 8.190 nan 0.000 0.425 239 c N 3.019 121.582 118.600 -0.062 0.000 2.614 239 c HA 0.749 5.319 4.570 0.000 0.000 0.320 239 c C -0.426 173.666 174.090 0.003 0.000 1.200 239 c CA -0.533 55.796 56.329 -0.000 0.000 1.700 239 c CB 1.192 43.742 42.510 0.066 0.000 2.275 239 c HN 1.028 nan 8.230 nan 0.000 0.492 240 H N 1.349 120.372 119.070 -0.079 0.000 3.017 240 H HA 0.230 4.786 4.556 0.000 0.000 0.340 240 H C -0.428 174.854 175.328 -0.078 0.000 1.014 240 H CA -0.216 55.796 56.048 -0.059 0.000 1.341 240 H CB 0.684 30.423 29.762 -0.038 0.000 1.739 240 H HN 0.896 nan 8.280 nan 0.000 0.506 241 K N 3.298 123.428 120.400 -0.451 0.000 3.016 241 K HA -0.247 4.073 4.320 0.000 0.000 0.262 241 K C 0.879 177.141 176.600 -0.562 0.000 1.043 241 K CA 0.958 57.027 56.287 -0.364 0.000 0.761 241 K CB -1.429 30.842 32.500 -0.382 0.000 1.230 241 K HN 1.080 nan 8.250 nan 0.000 0.485 242 G N -1.439 106.872 108.800 -0.815 0.000 2.199 242 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 242 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 242 G C 0.134 174.727 174.900 -0.512 0.000 0.982 242 G CA 0.072 44.385 45.100 -1.311 0.000 0.632 242 G HN 0.236 nan 8.290 nan 0.000 0.529 243 V N 1.262 121.023 119.914 -0.255 0.000 2.383 243 V HA 0.485 4.605 4.120 0.000 0.000 0.275 243 V C 0.476 176.587 176.094 0.028 0.000 1.036 243 V CA -0.316 61.946 62.300 -0.064 0.000 0.889 243 V CB 1.368 33.195 31.823 0.006 0.000 0.985 243 V HN 0.458 nan 8.190 nan 0.000 0.459 244 c N 7.533 126.182 118.600 0.081 0.000 2.294 244 c HA 0.461 5.031 4.570 0.000 0.000 0.319 244 c C -2.414 171.745 174.090 0.115 0.000 1.164 244 c CA -1.651 54.739 56.329 0.101 0.000 1.497 244 c CB 0.401 42.981 42.510 0.116 0.000 2.061 244 c HN 0.605 nan 8.230 nan 0.000 0.438 245 P HA 0.382 nan 4.420 nan 0.000 0.275 245 P C -0.652 176.583 177.300 -0.109 0.000 1.227 245 P CA 0.027 62.990 63.100 -0.228 0.000 0.781 245 P CB 0.806 32.290 31.700 -0.359 0.000 0.906 246 V N 3.750 123.602 119.914 -0.103 0.000 2.638 246 V HA 0.269 4.389 4.120 0.000 0.000 0.306 246 V C -0.094 175.953 176.094 -0.079 0.000 1.052 246 V CA -0.793 61.505 62.300 -0.003 0.000 0.885 246 V CB 2.388 34.337 31.823 0.210 0.000 0.999 246 V HN 0.202 nan 8.190 nan 0.000 0.424 247 V N 6.056 125.925 119.914 -0.075 0.000 2.432 247 V HA 0.545 4.665 4.120 0.000 0.000 0.275 247 V C 0.039 176.138 176.094 0.008 0.000 1.043 247 V CA -0.127 62.125 62.300 -0.080 0.000 0.925 247 V CB 1.194 32.955 31.823 -0.102 0.000 0.985 247 V HN 0.842 nan 8.190 nan 0.000 0.466 248 M N 3.389 123.032 119.600 0.073 0.000 2.572 248 M HA 0.598 5.078 4.480 0.000 0.000 0.299 248 M C -0.623 175.805 176.300 0.214 0.000 1.205 248 M CA -0.349 55.050 55.300 0.165 0.000 0.876 248 M CB 2.827 35.617 32.600 0.315 0.000 1.728 248 M HN 0.532 nan 8.290 nan 0.000 0.458 249 T N 0.302 114.932 114.554 0.127 0.000 2.893 249 T HA 0.530 4.881 4.350 0.000 0.000 0.293 249 T C -1.650 173.030 174.700 -0.033 0.000 1.027 249 T CA -0.619 61.539 62.100 0.097 0.000 0.988 249 T CB 1.852 70.713 68.868 -0.013 0.000 1.043 249 T HN 0.568 nan 8.240 nan 0.000 0.461 250 D N 0.308 120.683 120.400 -0.042 0.000 2.936 250 D HA 0.651 5.291 4.640 0.000 0.000 0.238 250 D C 0.011 176.274 176.300 -0.062 0.000 1.248 250 D CA 0.425 54.277 54.000 -0.247 0.000 0.903 250 D CB 1.694 41.971 40.800 -0.872 0.000 1.544 250 D HN 0.974 nan 8.370 nan 0.000 0.543 251 G N 2.771 111.535 108.800 -0.059 0.000 2.331 251 G HA2 0.038 3.998 3.960 0.000 0.000 0.402 251 G HA3 0.038 3.998 3.960 0.000 0.000 0.402 251 G C -2.959 171.934 174.900 -0.011 0.000 1.275 251 G CA -0.978 44.110 45.100 -0.019 0.000 1.003 251 G HN 0.413 nan 8.290 nan 0.000 0.500 252 P HA 0.437 nan 4.420 nan 0.000 0.269 252 P C 0.732 178.051 177.300 0.031 0.000 1.215 252 P CA 0.805 63.878 63.100 -0.044 0.000 0.780 252 P CB 1.036 32.658 31.700 -0.130 0.000 0.898 253 A N 2.595 125.415 122.820 -0.000 0.000 2.169 253 A HA -0.064 4.257 4.320 0.000 0.000 0.212 253 A C 1.034 178.521 177.584 -0.162 0.000 1.153 253 A CA 0.853 52.910 52.037 0.033 0.000 0.756 253 A CB -0.838 18.180 19.000 0.029 0.000 0.813 253 A HN 0.672 nan 8.150 nan 0.000 0.471 254 N N -0.961 117.603 118.700 -0.227 0.000 2.299 254 N HA 0.161 4.901 4.740 0.000 0.000 0.246 254 N C -0.546 174.607 175.510 -0.596 0.000 1.254 254 N CA -0.292 52.608 53.050 -0.250 0.000 0.879 254 N CB -0.081 38.351 38.487 -0.093 0.000 1.214 254 N HN 0.223 nan 8.380 nan 0.000 0.510 255 N N 0.185 118.273 118.700 -1.020 0.000 3.339 255 N HA 0.226 4.967 4.740 0.000 0.000 0.275 255 N C -1.506 173.184 175.510 -1.367 0.000 1.514 255 N CA -0.569 51.483 53.050 -1.663 0.000 0.879 255 N CB 1.539 39.581 38.487 -0.741 0.000 1.557 255 N HN 0.099 nan 8.380 nan 0.000 0.524 256 R N 0.516 120.249 120.500 -1.278 0.000 2.538 256 R HA 0.472 4.812 4.340 0.000 0.000 0.282 256 R C -0.433 175.785 176.300 -0.136 0.000 1.009 256 R CA 0.344 56.195 56.100 -0.416 0.000 1.063 256 R CB -0.067 30.144 30.300 -0.148 0.000 0.945 256 R HN 0.524 nan 8.270 nan 0.000 0.414 257 A N 2.872 125.707 122.820 0.025 0.000 2.437 257 A HA 0.776 5.096 4.320 0.000 0.000 0.288 257 A C -1.303 176.323 177.584 0.070 0.000 1.201 257 A CA -0.508 51.550 52.037 0.035 0.000 0.795 257 A CB 1.725 20.738 19.000 0.020 0.000 1.359 257 A HN 0.757 nan 8.150 nan 0.000 0.435 258 A N 0.706 123.612 122.820 0.142 0.000 2.394 258 A HA 0.620 4.941 4.320 0.000 0.000 0.333 258 A C -0.104 177.674 177.584 0.323 0.000 1.397 258 A CA -0.228 51.950 52.037 0.234 0.000 0.884 258 A CB -0.379 18.846 19.000 0.374 0.000 1.147 258 A HN 0.660 nan 8.150 nan 0.000 0.505 259 T N 2.579 117.217 114.554 0.141 0.000 2.875 259 T HA 0.483 4.833 4.350 0.000 0.000 0.284 259 T C -0.094 174.613 174.700 0.012 0.000 0.995 259 T CA -0.118 62.048 62.100 0.109 0.000 1.060 259 T CB 0.852 69.720 68.868 -0.000 0.000 0.967 259 T HN 0.630 nan 8.240 nan 0.000 0.476 260 K N 2.033 122.434 120.400 0.003 0.000 2.426 260 K HA 0.574 4.894 4.320 0.000 0.000 0.251 260 K C -1.066 175.427 176.600 -0.179 0.000 0.941 260 K CA -0.998 55.179 56.287 -0.183 0.000 0.808 260 K CB 1.845 34.065 32.500 -0.468 0.000 1.265 260 K HN 0.318 nan 8.250 nan 0.000 0.432 261 I N 3.630 124.035 120.570 -0.274 0.000 2.330 261 I HA 0.374 4.544 4.170 0.000 0.000 0.289 261 I C -0.149 175.730 176.117 -0.396 0.000 1.001 261 I CA -0.522 60.545 61.300 -0.389 0.000 1.193 261 I CB 0.568 38.238 38.000 -0.549 0.000 1.345 261 I HN 0.495 nan 8.210 nan 0.000 0.461 262 I N 6.706 127.021 120.570 -0.425 0.000 2.378 262 I HA 0.296 4.466 4.170 0.000 0.000 0.291 262 I C -0.989 174.730 176.117 -0.662 0.000 0.992 262 I CA -0.810 60.209 61.300 -0.469 0.000 1.154 262 I CB 1.380 39.119 38.000 -0.436 0.000 1.315 262 I HN 0.328 nan 8.210 nan 0.000 0.448 263 Y N 5.868 125.881 120.300 -0.477 0.000 2.353 263 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 263 Y C -0.309 175.329 175.900 -0.437 0.000 0.972 263 Y CA -0.436 57.472 58.100 -0.320 0.000 1.157 263 Y CB 0.772 39.117 38.460 -0.191 0.000 1.157 263 Y HN 0.318 nan 8.280 nan 0.000 0.495 264 F N 2.473 122.444 119.950 0.035 0.000 2.470 264 F HA 0.581 5.108 4.527 0.000 0.000 0.329 264 F C 0.052 175.808 175.800 -0.073 0.000 1.072 264 F CA -1.055 56.931 58.000 -0.022 0.000 0.989 264 F CB 1.695 40.675 39.000 -0.034 0.000 1.193 264 F HN 0.191 nan 8.300 nan 0.000 0.481 265 K N 1.645 122.091 120.400 0.078 0.000 2.565 265 K HA 0.237 4.557 4.320 0.000 0.000 0.249 265 K C -0.714 175.763 176.600 -0.205 0.000 0.958 265 K CA -0.400 55.830 56.287 -0.095 0.000 0.806 265 K CB 0.992 33.422 32.500 -0.116 0.000 1.194 265 K HN 0.788 nan 8.250 nan 0.000 0.434 266 E N 2.272 122.171 120.200 -0.502 0.000 2.440 266 E HA -0.280 4.070 4.350 0.000 0.000 0.246 266 E C 0.484 176.627 176.600 -0.763 0.000 1.165 266 E CA 0.771 56.464 56.400 -1.178 0.000 0.726 266 E CB -1.384 27.979 29.700 -0.562 0.000 1.271 266 E HN 1.165 nan 8.360 nan 0.000 0.397 267 G N -0.210 108.356 108.800 -0.391 0.000 2.179 267 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 267 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 267 G C 0.163 175.125 174.900 0.103 0.000 0.977 267 G CA 0.815 45.858 45.100 -0.095 0.000 0.641 267 G HN 0.261 nan 8.290 nan 0.000 0.533 268 K N 0.053 120.513 120.400 0.101 0.000 2.138 268 K HA 0.628 4.948 4.320 0.000 0.000 0.263 268 K C 0.368 177.057 176.600 0.149 0.000 0.965 268 K CA -0.911 55.450 56.287 0.123 0.000 0.868 268 K CB 1.758 34.271 32.500 0.021 0.000 1.083 268 K HN 0.196 nan 8.250 nan 0.000 0.443 269 I N 3.629 124.238 120.570 0.065 0.000 2.452 269 I HA -0.085 4.085 4.170 0.000 0.000 0.287 269 I C 1.297 177.350 176.117 -0.106 0.000 1.079 269 I CA 0.029 61.244 61.300 -0.141 0.000 1.387 269 I CB 0.809 38.718 38.000 -0.151 0.000 1.404 269 I HN 0.508 nan 8.210 nan 0.000 0.522 270 Q N 5.111 124.834 119.800 -0.128 0.000 2.297 270 Q HA 0.205 4.545 4.340 0.000 0.000 0.203 270 Q C 0.283 176.221 176.000 -0.103 0.000 0.931 270 Q CA 0.760 56.509 55.803 -0.090 0.000 0.885 270 Q CB 0.540 29.233 28.738 -0.074 0.000 0.991 270 Q HN 0.576 nan 8.270 nan 0.000 0.498 271 K N -0.325 120.015 120.400 -0.100 0.000 2.622 271 K HA 0.416 4.736 4.320 0.000 0.000 0.273 271 K C -1.807 174.784 176.600 -0.015 0.000 0.957 271 K CA -0.313 55.924 56.287 -0.083 0.000 0.861 271 K CB 1.300 33.694 32.500 -0.177 0.000 1.405 271 K HN -0.069 nan 8.250 nan 0.000 0.406 272 I N 2.714 123.254 120.570 -0.049 0.000 2.466 272 I HA 0.323 4.493 4.170 0.000 0.000 0.289 272 I C -0.691 175.398 176.117 -0.045 0.000 1.026 272 I CA -0.602 60.651 61.300 -0.078 0.000 1.078 272 I CB 2.078 39.974 38.000 -0.173 0.000 1.249 272 I HN 0.477 nan 8.210 nan 0.000 0.429 273 E N 5.282 125.482 120.200 -0.001 0.000 2.212 273 E HA 0.379 4.729 4.350 0.000 0.000 0.268 273 E C -1.046 175.524 176.600 -0.050 0.000 0.902 273 E CA -0.851 55.566 56.400 0.029 0.000 0.779 273 E CB 2.222 32.045 29.700 0.205 0.000 1.172 273 E HN 0.496 nan 8.360 nan 0.000 0.409 274 E N 1.393 121.570 120.200 -0.039 0.000 2.383 274 E HA 0.071 4.421 4.350 0.000 0.000 0.264 274 E C -0.338 176.308 176.600 0.077 0.000 1.050 274 E CA -0.514 55.855 56.400 -0.051 0.000 0.896 274 E CB 0.751 30.417 29.700 -0.056 0.000 0.982 274 E HN 0.204 nan 8.360 nan 0.000 0.424 275 L N 2.514 123.761 121.223 0.040 0.000 2.578 275 L HA 0.091 4.431 4.340 0.000 0.000 0.279 275 L C -0.494 176.505 176.870 0.214 0.000 1.227 275 L CA 0.745 55.678 54.840 0.156 0.000 0.900 275 L CB 0.007 42.098 42.059 0.052 0.000 1.144 275 L HN 0.597 nan 8.230 nan 0.000 0.496 276 A N 3.478 126.497 122.820 0.331 0.000 2.387 276 A HA 0.965 5.286 4.320 0.000 0.000 0.298 276 A C 0.319 177.916 177.584 0.022 0.000 1.165 276 A CA -0.031 52.031 52.037 0.042 0.000 0.814 276 A CB 0.809 19.714 19.000 -0.159 0.000 1.357 276 A HN 1.805 nan 8.150 nan 0.000 0.443 277 G N -0.007 108.786 108.800 -0.012 0.000 2.587 277 G HA2 -0.139 3.821 3.960 0.000 0.000 0.212 277 G HA3 -0.139 3.821 3.960 0.000 0.000 0.212 277 G C -0.056 174.865 174.900 0.036 0.000 1.327 277 G CA 0.169 45.269 45.100 -0.001 0.000 0.898 277 G HN 0.859 nan 8.290 nan 0.000 0.551 278 N N 0.864 119.589 118.700 0.042 0.000 2.280 278 N HA 0.393 5.133 4.740 0.000 0.000 0.192 278 N C 1.110 176.694 175.510 0.123 0.000 1.109 278 N CA 0.913 54.018 53.050 0.093 0.000 0.855 278 N CB 0.356 38.912 38.487 0.114 0.000 0.974 278 N HN 1.101 nan 8.380 nan 0.000 0.482 279 A N 0.698 123.501 122.820 -0.028 0.000 2.492 279 A HA 0.080 4.400 4.320 0.000 0.000 0.254 279 A C 1.038 178.661 177.584 0.065 0.000 1.091 279 A CA 0.021 51.940 52.037 -0.197 0.000 0.768 279 A CB 0.331 19.163 19.000 -0.280 0.000 1.028 279 A HN 0.239 nan 8.150 nan 0.000 0.498 280 Q N 0.094 120.032 119.800 0.230 0.000 2.402 280 Q HA 0.065 4.405 4.340 0.000 0.000 0.206 280 Q C -0.262 176.023 176.000 0.475 0.000 0.919 280 Q CA 0.750 56.756 55.803 0.337 0.000 0.923 280 Q CB 0.310 29.221 28.738 0.288 0.000 1.048 280 Q HN 0.900 nan 8.270 nan 0.000 0.515 281 H N -0.700 118.532 119.070 0.269 0.000 3.086 281 H HA 0.363 4.919 4.556 0.000 0.000 0.353 281 H C -1.783 173.618 175.328 0.121 0.000 1.134 281 H CA -0.624 55.574 56.048 0.250 0.000 1.248 281 H CB 1.119 31.115 29.762 0.390 0.000 1.878 281 H HN -0.121 nan 8.280 nan 0.000 0.527 282 I N 4.184 124.557 120.570 -0.329 0.000 2.478 282 I HA 0.331 4.501 4.170 0.000 0.000 0.287 282 I C -0.749 175.256 176.117 -0.186 0.000 1.042 282 I CA -0.634 60.563 61.300 -0.171 0.000 1.067 282 I CB 1.614 39.539 38.000 -0.124 0.000 1.233 282 I HN 0.634 nan 8.210 nan 0.000 0.431 283 E N 4.571 124.743 120.200 -0.048 0.000 2.367 283 E HA 0.352 4.702 4.350 0.000 0.000 0.273 283 E C -0.647 175.937 176.600 -0.027 0.000 0.903 283 E CA -0.707 55.684 56.400 -0.014 0.000 0.764 283 E CB 2.070 31.805 29.700 0.059 0.000 1.252 283 E HN 0.467 nan 8.360 nan 0.000 0.446 284 E N -0.050 120.133 120.200 -0.027 0.000 2.228 284 E HA -0.199 4.151 4.350 0.000 0.000 0.213 284 E C -0.668 175.895 176.600 -0.061 0.000 1.282 284 E CA 0.167 56.535 56.400 -0.054 0.000 0.707 284 E CB -1.684 27.939 29.700 -0.128 0.000 1.150 284 E HN 0.383 nan 8.360 nan 0.000 0.362 285 c N 1.313 119.883 118.600 -0.051 0.000 2.642 285 c HA 0.157 4.727 4.570 0.000 0.000 0.420 285 c C 1.157 175.227 174.090 -0.034 0.000 1.349 285 c CA -0.185 56.116 56.329 -0.047 0.000 1.821 285 c CB 0.247 42.721 42.510 -0.060 0.000 2.637 285 c HN 0.368 nan 8.230 nan 0.000 0.605 286 S N 2.065 117.762 115.700 -0.004 0.000 2.433 286 S HA 0.528 4.998 4.470 0.000 0.000 0.310 286 S C -0.406 174.221 174.600 0.045 0.000 1.097 286 S CA -0.492 57.728 58.200 0.034 0.000 1.103 286 S CB 0.565 63.815 63.200 0.084 0.000 0.992 286 S HN 0.851 nan 8.310 nan 0.000 0.469 287 c N 3.372 122.008 118.600 0.060 0.000 2.634 287 c HA 0.896 5.466 4.570 0.000 0.000 0.313 287 c C -0.729 173.468 174.090 0.178 0.000 1.198 287 c CA -1.050 55.300 56.329 0.037 0.000 1.605 287 c CB 0.179 42.674 42.510 -0.024 0.000 2.196 287 c HN 0.981 nan 8.230 nan 0.000 0.486 288 Y N -0.557 119.802 120.300 0.099 0.000 2.638 288 Y HA 0.833 5.383 4.550 0.000 0.000 0.335 288 Y C -0.316 175.706 175.900 0.203 0.000 1.155 288 Y CA -0.869 57.370 58.100 0.232 0.000 1.046 288 Y CB 0.980 39.638 38.460 0.331 0.000 1.303 288 Y HN 0.865 nan 8.280 nan 0.000 0.460 289 G N 0.352 109.362 108.800 0.350 0.000 2.481 289 G HA2 0.842 4.802 3.960 0.000 0.000 0.315 289 G HA3 0.842 4.802 3.960 0.000 0.000 0.315 289 G C -1.751 173.430 174.900 0.469 0.000 1.231 289 G CA -0.669 44.534 45.100 0.172 0.000 0.968 289 G HN 1.451 nan 8.290 nan 0.000 0.482 290 A N -0.241 122.802 122.820 0.373 0.000 2.555 290 A HA 0.720 5.041 4.320 0.000 0.000 0.297 290 A C 0.539 178.268 177.584 0.241 0.000 1.060 290 A CA 0.402 52.723 52.037 0.474 0.000 0.710 290 A CB 0.854 20.155 19.000 0.502 0.000 1.282 290 A HN 2.592 nan 8.150 nan 0.000 0.399 291 G N 0.633 109.544 108.800 0.185 0.000 2.390 291 G HA2 0.192 4.152 3.960 0.000 0.000 0.299 291 G HA3 0.192 4.152 3.960 0.000 0.000 0.299 291 G C 1.796 176.711 174.900 0.024 0.000 1.002 291 G CA 1.680 46.829 45.100 0.082 0.000 0.979 291 G HN 2.964 nan 8.290 nan 0.000 0.513 292 G N -3.305 105.480 108.800 -0.025 0.000 2.155 292 G HA2 -0.007 3.953 3.960 0.000 0.000 0.257 292 G HA3 -0.007 3.953 3.960 0.000 0.000 0.257 292 G C 0.300 175.074 174.900 -0.210 0.000 0.983 292 G CA 0.699 45.655 45.100 -0.240 0.000 0.676 292 G HN 1.713 nan 8.290 nan 0.000 0.528 293 V N 0.843 120.701 119.914 -0.093 0.000 2.604 293 V HA 0.650 4.770 4.120 0.000 0.000 0.305 293 V C 0.336 176.374 176.094 -0.093 0.000 1.043 293 V CA -0.901 61.355 62.300 -0.074 0.000 0.888 293 V CB 2.040 33.845 31.823 -0.029 0.000 0.995 293 V HN 0.270 nan 8.190 nan 0.000 0.429 294 I N 4.439 124.940 120.570 -0.115 0.000 2.354 294 I HA 0.461 4.631 4.170 0.000 0.000 0.292 294 I C -0.048 175.937 176.117 -0.220 0.000 0.989 294 I CA -0.450 60.746 61.300 -0.173 0.000 1.188 294 I CB 1.363 39.294 38.000 -0.115 0.000 1.342 294 I HN 0.487 nan 8.210 nan 0.000 0.457 295 K N 5.549 125.698 120.400 -0.419 0.000 2.292 295 K HA 0.587 4.907 4.320 0.000 0.000 0.257 295 K C -1.450 174.975 176.600 -0.292 0.000 0.940 295 K CA -0.593 55.485 56.287 -0.349 0.000 0.811 295 K CB 2.049 34.328 32.500 -0.367 0.000 1.120 295 K HN 0.528 nan 8.250 nan 0.000 0.428 296 c N 3.718 122.231 118.600 -0.146 0.000 2.345 296 c HA 0.504 5.074 4.570 0.000 0.000 0.323 296 c C -0.334 173.723 174.090 -0.055 0.000 1.276 296 c CA -0.910 55.366 56.329 -0.089 0.000 1.543 296 c CB -0.384 42.072 42.510 -0.090 0.000 2.211 296 c HN 0.666 nan 8.230 nan 0.000 0.493 297 I N 3.226 123.784 120.570 -0.020 0.000 2.362 297 I HA 0.477 4.647 4.170 0.000 0.000 0.289 297 I C 0.329 176.436 176.117 -0.017 0.000 0.994 297 I CA 0.503 61.795 61.300 -0.013 0.000 1.158 297 I CB 0.665 38.670 38.000 0.008 0.000 1.315 297 I HN 0.736 nan 8.210 nan 0.000 0.451 298 c N 4.283 122.863 118.600 -0.034 0.000 3.082 298 c HA 0.689 5.259 4.570 0.000 0.000 0.384 298 c C 0.140 174.223 174.090 -0.012 0.000 1.832 298 c CA -1.049 55.260 56.329 -0.034 0.000 1.605 298 c CB 1.840 44.317 42.510 -0.054 0.000 2.303 298 c HN 0.725 nan 8.230 nan 0.000 0.473 299 R N 1.252 121.755 120.500 0.005 0.000 2.409 299 R HA 0.324 4.664 4.340 0.000 0.000 0.313 299 R C -1.619 174.761 176.300 0.133 0.000 0.953 299 R CA -0.061 56.068 56.100 0.049 0.000 0.849 299 R CB 0.781 31.088 30.300 0.011 0.000 1.171 299 R HN 0.839 nan 8.270 nan 0.000 0.458 300 D N 3.305 123.814 120.400 0.182 0.000 2.365 300 D HA 0.027 4.667 4.640 0.000 0.000 0.237 300 D C 0.112 176.572 176.300 0.267 0.000 1.190 300 D CA -0.027 54.155 54.000 0.303 0.000 0.867 300 D CB 1.029 42.037 40.800 0.347 0.000 1.050 300 D HN 0.604 nan 8.370 nan 0.000 0.491 301 N N 3.256 122.156 118.700 0.335 0.000 2.412 301 N HA -0.004 4.736 4.740 0.000 0.000 0.184 301 N C 0.857 176.379 175.510 0.021 0.000 1.101 301 N CA 0.130 53.259 53.050 0.132 0.000 0.881 301 N CB 0.084 38.658 38.487 0.145 0.000 0.969 301 N HN 0.497 nan 8.380 nan 0.000 0.459 302 W N 0.815 121.931 121.300 -0.307 0.000 2.587 302 W HA 0.213 4.873 4.660 0.000 0.000 0.307 302 W C 1.328 177.794 176.519 -0.088 0.000 1.138 302 W CA 1.405 58.584 57.345 -0.276 0.000 1.450 302 W CB -0.177 29.078 29.460 -0.342 0.000 1.149 302 W HN -0.138 nan 8.180 nan 0.000 0.512 303 K N -1.523 118.843 120.400 -0.057 0.000 2.424 303 K HA 0.272 4.592 4.320 0.000 0.000 0.200 303 K C 0.957 177.502 176.600 -0.092 0.000 1.279 303 K CA 0.489 56.651 56.287 -0.208 0.000 0.918 303 K CB 0.285 32.503 32.500 -0.470 0.000 1.287 303 K HN -0.048 nan 8.250 nan 0.000 0.502 304 G N 0.320 109.115 108.800 -0.009 0.000 2.353 304 G HA2 0.402 4.362 3.960 0.000 0.000 0.284 304 G HA3 0.402 4.362 3.960 0.000 0.000 0.284 304 G C 0.381 175.304 174.900 0.038 0.000 1.172 304 G CA -0.200 44.895 45.100 -0.010 0.000 0.854 304 G HN 0.221 nan 8.290 nan 0.000 0.485 305 A N 2.577 125.394 122.820 -0.006 0.000 2.195 305 A HA 0.148 4.468 4.320 0.000 0.000 0.210 305 A C 1.249 178.845 177.584 0.021 0.000 1.165 305 A CA -0.021 52.023 52.037 0.011 0.000 0.806 305 A CB -0.256 18.737 19.000 -0.011 0.000 0.847 305 A HN 0.708 nan 8.150 nan 0.000 0.482 306 N N 0.713 119.427 118.700 0.023 0.000 2.524 306 N HA 0.209 4.949 4.740 0.000 0.000 0.283 306 N C -0.662 174.980 175.510 0.220 0.000 1.142 306 N CA -0.310 52.788 53.050 0.078 0.000 0.984 306 N CB 0.500 39.009 38.487 0.036 0.000 1.155 306 N HN 0.181 nan 8.380 nan 0.000 0.467 307 R N 0.974 121.574 120.500 0.167 0.000 2.308 307 R HA 0.348 4.688 4.340 0.000 0.000 0.305 307 R C -2.218 174.124 176.300 0.070 0.000 1.053 307 R CA -1.548 54.625 56.100 0.122 0.000 0.957 307 R CB 0.604 30.924 30.300 0.032 0.000 1.022 307 R HN 0.451 nan 8.270 nan 0.000 0.461 308 P HA -0.000 nan 4.420 nan 0.000 0.269 308 P C -0.819 176.375 177.300 -0.175 0.000 1.209 308 P CA -0.064 62.803 63.100 -0.388 0.000 0.776 308 P CB 0.663 32.133 31.700 -0.383 0.000 0.876 309 V N 4.675 124.491 119.914 -0.164 0.000 2.444 309 V HA 0.377 4.497 4.120 0.000 0.000 0.294 309 V C 0.170 176.221 176.094 -0.072 0.000 1.022 309 V CA -0.428 61.824 62.300 -0.080 0.000 0.850 309 V CB 1.400 33.206 31.823 -0.029 0.000 0.992 309 V HN 0.378 nan 8.190 nan 0.000 0.426 310 I N 3.671 124.205 120.570 -0.060 0.000 2.321 310 I HA 0.410 4.580 4.170 0.000 0.000 0.291 310 I C 0.131 176.234 176.117 -0.023 0.000 0.998 310 I CA -0.097 61.188 61.300 -0.026 0.000 1.227 310 I CB 1.837 39.805 38.000 -0.052 0.000 1.368 310 I HN 0.505 nan 8.210 nan 0.000 0.466 311 T N 7.422 121.985 114.554 0.014 0.000 2.758 311 T HA 0.592 4.942 4.350 0.000 0.000 0.285 311 T C -0.139 174.587 174.700 0.043 0.000 0.981 311 T CA -0.267 61.833 62.100 0.000 0.000 0.965 311 T CB 0.747 69.615 68.868 -0.001 0.000 0.927 311 T HN 0.274 nan 8.240 nan 0.000 0.448 312 I N 2.761 123.341 120.570 0.017 0.000 2.433 312 I HA 0.309 4.479 4.170 0.000 0.000 0.292 312 I C -0.257 175.885 176.117 0.042 0.000 1.001 312 I CA -0.892 60.450 61.300 0.070 0.000 1.119 312 I CB 1.782 39.808 38.000 0.043 0.000 1.289 312 I HN 0.448 nan 8.210 nan 0.000 0.438 313 D N 8.929 129.370 120.400 0.067 0.000 2.428 313 D HA 0.217 4.857 4.640 0.000 0.000 0.221 313 D C -1.694 174.640 176.300 0.057 0.000 1.123 313 D CA -2.267 51.746 54.000 0.021 0.000 0.869 313 D CB 1.531 42.330 40.800 -0.001 0.000 1.032 313 D HN 0.227 nan 8.370 nan 0.000 0.506 314 P HA -0.010 nan 4.420 nan 0.000 0.236 314 P C 0.709 178.058 177.300 0.083 0.000 1.177 314 P CA 0.600 63.776 63.100 0.126 0.000 0.773 314 P CB 0.787 32.559 31.700 0.120 0.000 0.878 315 E N -0.495 119.737 120.200 0.053 0.000 2.042 315 E HA 0.036 4.386 4.350 0.000 0.000 0.189 315 E C 1.968 178.543 176.600 -0.041 0.000 0.974 315 E CA 0.851 57.278 56.400 0.045 0.000 0.806 315 E CB -0.283 29.463 29.700 0.077 0.000 0.769 315 E HN 0.062 nan 8.360 nan 0.000 0.451 316 M N -0.177 119.388 119.600 -0.057 0.000 2.394 316 M HA 0.045 4.526 4.480 0.000 0.000 0.264 316 M C 0.666 176.849 176.300 -0.196 0.000 1.073 316 M CA 0.805 56.046 55.300 -0.097 0.000 1.111 316 M CB -0.498 32.061 32.600 -0.068 0.000 1.401 316 M HN 0.225 nan 8.290 nan 0.000 0.448 317 M N 1.547 120.986 119.600 -0.267 0.000 2.298 317 M HA -0.175 4.305 4.480 0.000 0.000 0.196 317 M C -0.209 175.824 176.300 -0.445 0.000 0.531 317 M CA 0.668 55.543 55.300 -0.710 0.000 0.459 317 M CB -2.335 29.590 32.600 -1.124 0.000 1.279 317 M HN 0.410 nan 8.290 nan 0.000 0.915 318 T N -2.619 111.889 114.554 -0.076 0.000 2.901 318 T HA 0.920 5.270 4.350 0.000 0.000 0.293 318 T C -0.547 174.269 174.700 0.195 0.000 1.084 318 T CA -0.768 61.361 62.100 0.050 0.000 1.008 318 T CB 2.815 71.660 68.868 -0.039 0.000 1.170 318 T HN 0.516 nan 8.240 nan 0.000 0.509 319 H N -0.920 118.177 119.070 0.045 0.000 2.990 319 H HA 0.762 5.318 4.556 0.000 0.000 0.343 319 H C -1.328 174.001 175.328 0.002 0.000 1.270 319 H CA -0.770 55.296 56.048 0.030 0.000 1.118 319 H CB 1.474 31.259 29.762 0.039 0.000 1.861 319 H HN 1.003 nan 8.280 nan 0.000 0.544 320 T N -0.976 113.551 114.554 -0.044 0.000 2.901 320 T HA 0.631 4.981 4.350 0.000 0.000 0.293 320 T C -0.455 174.270 174.700 0.042 0.000 1.084 320 T CA -0.560 61.485 62.100 -0.092 0.000 1.008 320 T CB 1.718 70.552 68.868 -0.056 0.000 1.170 320 T HN 0.982 nan 8.240 nan 0.000 0.509 321 S N 0.143 115.852 115.700 0.015 0.000 2.564 321 S HA 0.891 5.361 4.470 0.000 0.000 0.274 321 S C -0.999 173.588 174.600 -0.022 0.000 1.124 321 S CA -0.814 57.392 58.200 0.010 0.000 0.869 321 S CB 2.277 65.495 63.200 0.030 0.000 1.105 321 S HN 1.384 nan 8.310 nan 0.000 0.472 322 K N 0.261 120.621 120.400 -0.067 0.000 2.410 322 K HA 0.455 4.775 4.320 0.000 0.000 0.261 322 K C -1.846 174.656 176.600 -0.163 0.000 0.847 322 K CA -0.979 55.290 56.287 -0.030 0.000 0.673 322 K CB 0.204 32.732 32.500 0.046 0.000 1.377 322 K HN 0.551 nan 8.250 nan 0.000 0.330 323 Y N 0.693 120.999 120.300 0.011 0.000 2.509 323 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 323 Y C 0.221 176.122 175.900 0.002 0.000 1.038 323 Y CA -1.039 57.065 58.100 0.006 0.000 1.089 323 Y CB 1.639 40.098 38.460 -0.002 0.000 1.241 323 Y HN 0.361 nan 8.280 nan 0.000 0.468 324 L N 2.042 123.355 121.223 0.149 0.000 2.601 324 L HA -0.186 4.154 4.340 0.000 0.000 0.277 324 L C 0.535 177.457 176.870 0.088 0.000 1.219 324 L CA 0.083 54.976 54.840 0.089 0.000 0.915 324 L CB 0.373 42.467 42.059 0.059 0.000 1.160 324 L HN 0.988 nan 8.230 nan 0.000 0.494 325 c N 1.885 120.519 118.600 0.055 0.000 2.446 325 c HA -0.057 4.513 4.570 0.000 0.000 0.279 325 c C 1.767 175.864 174.090 0.013 0.000 1.366 325 c CA 0.058 56.409 56.329 0.036 0.000 1.763 325 c CB -0.571 41.955 42.510 0.026 0.000 1.929 325 c HN 0.875 nan 8.230 nan 0.000 0.509 326 S N 1.230 116.934 115.700 0.007 0.000 2.558 326 S HA 0.005 4.475 4.470 0.000 0.000 0.288 326 S C 1.449 176.039 174.600 -0.018 0.000 1.318 326 S CA -0.143 58.051 58.200 -0.011 0.000 1.056 326 S CB 0.424 63.612 63.200 -0.019 0.000 0.853 326 S HN 0.694 nan 8.310 nan 0.000 0.505 327 K N 2.720 123.104 120.400 -0.025 0.000 2.362 327 K HA 0.001 4.321 4.320 0.000 0.000 0.200 327 K C 0.140 176.719 176.600 -0.034 0.000 1.046 327 K CA 0.709 56.978 56.287 -0.030 0.000 0.952 327 K CB -0.320 32.161 32.500 -0.030 0.000 0.753 327 K HN 0.390 nan 8.250 nan 0.000 0.466 328 V N 3.692 123.584 119.914 -0.037 0.000 2.381 328 V HA 0.107 4.227 4.120 0.000 0.000 0.257 328 V C 0.213 176.279 176.094 -0.046 0.000 1.057 328 V CA -0.162 62.111 62.300 -0.046 0.000 1.013 328 V CB -0.005 31.784 31.823 -0.056 0.000 1.069 328 V HN 0.215 nan 8.190 nan 0.000 0.484 329 L N 5.084 126.281 121.223 -0.042 0.000 2.349 329 L HA 0.342 4.683 4.340 0.000 0.000 0.275 329 L C 1.310 178.152 176.870 -0.046 0.000 1.115 329 L CA 0.045 54.864 54.840 -0.035 0.000 0.820 329 L CB 1.341 43.382 42.059 -0.030 0.000 1.135 329 L HN 0.769 nan 8.230 nan 0.000 0.445 330 T N -3.721 110.808 114.554 -0.041 0.000 3.043 330 T HA 0.117 4.467 4.350 0.000 0.000 0.272 330 T C 0.334 175.011 174.700 -0.038 0.000 0.990 330 T CA -0.484 61.576 62.100 -0.067 0.000 0.897 330 T CB 0.197 68.998 68.868 -0.112 0.000 1.111 330 T HN 0.397 nan 8.240 nan 0.000 0.529 331 D N 1.905 122.304 120.400 -0.003 0.000 2.411 331 D HA 0.469 5.109 4.640 0.000 0.000 0.251 331 D C -0.596 175.722 176.300 0.029 0.000 1.201 331 D CA 0.254 54.268 54.000 0.024 0.000 0.996 331 D CB 1.534 42.361 40.800 0.045 0.000 1.101 331 D HN 0.179 nan 8.370 nan 0.000 0.504 332 T N 0.654 115.241 114.554 0.055 0.000 2.991 332 T HA 0.344 4.694 4.350 0.000 0.000 0.303 332 T C -0.464 174.281 174.700 0.074 0.000 1.015 332 T CA -0.695 61.444 62.100 0.065 0.000 1.007 332 T CB 1.283 70.207 68.868 0.093 0.000 1.034 332 T HN 0.179 nan 8.240 nan 0.000 0.446 333 S N 2.901 118.637 115.700 0.061 0.000 2.614 333 S HA 0.688 5.158 4.470 0.000 0.000 0.265 333 S C 0.333 174.951 174.600 0.029 0.000 1.303 333 S CA -0.989 57.238 58.200 0.046 0.000 1.000 333 S CB 0.565 63.790 63.200 0.041 0.000 0.935 333 S HN 0.825 nan 8.310 nan 0.000 0.551 334 R N -0.020 120.490 120.500 0.018 0.000 2.739 334 R HA 0.613 4.954 4.340 0.000 0.000 0.271 334 R C -3.435 172.864 176.300 -0.003 0.000 1.010 334 R CA -1.993 54.109 56.100 0.003 0.000 0.897 334 R CB 0.879 31.177 30.300 -0.004 0.000 1.236 334 R HN 0.319 nan 8.270 nan 0.000 0.466 335 P HA 0.113 nan 4.420 nan 0.000 0.293 335 P C -0.851 176.439 177.300 -0.017 0.000 1.304 335 P CA -0.615 62.477 63.100 -0.014 0.000 0.767 335 P CB 0.382 32.069 31.700 -0.022 0.000 1.247 336 N N 0.566 119.256 118.700 -0.017 0.000 2.395 336 N HA -0.010 4.730 4.740 0.000 0.000 0.246 336 N C -0.105 175.390 175.510 -0.024 0.000 1.246 336 N CA 0.537 53.576 53.050 -0.019 0.000 0.879 336 N CB -0.486 37.991 38.487 -0.017 0.000 1.098 336 N HN 0.333 nan 8.380 nan 0.000 0.444 337 D N 2.204 122.588 120.400 -0.026 0.000 2.487 337 D HA 0.063 4.703 4.640 0.000 0.000 0.243 337 D C -1.531 174.751 176.300 -0.029 0.000 1.154 337 D CA -0.290 53.692 54.000 -0.030 0.000 0.876 337 D CB 0.188 40.969 40.800 -0.031 0.000 1.161 337 D HN 0.345 nan 8.370 nan 0.000 0.478 338 P HA 0.123 nan 4.420 nan 0.000 0.279 338 P C 0.666 177.948 177.300 -0.029 0.000 1.282 338 P CA -0.436 62.645 63.100 -0.032 0.000 0.788 338 P CB 0.634 32.311 31.700 -0.038 0.000 1.139 339 T N -0.934 113.604 114.554 -0.027 0.000 2.833 339 T HA -0.063 4.287 4.350 0.000 0.000 0.269 339 T C 0.421 175.105 174.700 -0.026 0.000 1.054 339 T CA 1.451 63.536 62.100 -0.025 0.000 1.135 339 T CB -0.527 68.328 68.868 -0.023 0.000 0.869 339 T HN 0.532 nan 8.240 nan 0.000 0.466 340 N N -0.430 118.253 118.700 -0.029 0.000 2.235 340 N HA 0.548 5.288 4.740 0.000 0.000 0.293 340 N C -0.053 175.436 175.510 -0.035 0.000 1.083 340 N CA -0.630 52.402 53.050 -0.029 0.000 0.801 340 N CB 1.847 40.318 38.487 -0.027 0.000 1.559 340 N HN 0.167 nan 8.380 nan 0.000 0.472 341 G N 0.122 108.903 108.800 -0.031 0.000 2.516 341 G HA2 0.237 4.197 3.960 0.000 0.000 0.276 341 G HA3 0.237 4.197 3.960 0.000 0.000 0.276 341 G C -0.595 174.280 174.900 -0.041 0.000 1.390 341 G CA -0.048 45.031 45.100 -0.035 0.000 1.050 341 G HN 0.536 nan 8.290 nan 0.000 0.519 342 N N -1.635 117.037 118.700 -0.047 0.000 2.549 342 N HA 0.097 4.837 4.740 0.000 0.000 0.290 342 N C 0.495 175.992 175.510 -0.021 0.000 1.122 342 N CA -0.595 52.420 53.050 -0.058 0.000 0.885 342 N CB 1.302 39.718 38.487 -0.120 0.000 1.455 342 N HN 0.257 nan 8.380 nan 0.000 0.521 343 c N 0.785 119.397 118.600 0.021 0.000 2.456 343 c HA 0.146 4.716 4.570 0.000 0.000 0.279 343 c C 1.028 175.206 174.090 0.146 0.000 1.427 343 c CA 0.277 56.655 56.329 0.080 0.000 1.778 343 c CB -0.313 42.229 42.510 0.053 0.000 1.842 343 c HN 0.628 nan 8.230 nan 0.000 0.531 344 D N -0.321 120.133 120.400 0.089 0.000 2.556 344 D HA 0.388 5.028 4.640 0.000 0.000 0.237 344 D C 0.087 176.431 176.300 0.073 0.000 1.296 344 D CA 0.439 54.514 54.000 0.125 0.000 0.807 344 D CB 0.869 41.706 40.800 0.062 0.000 1.084 344 D HN 0.446 nan 8.370 nan 0.000 0.510 345 A N 1.662 124.399 122.820 -0.139 0.000 2.594 345 A HA 0.547 4.867 4.320 0.000 0.000 0.296 345 A C -2.918 174.157 177.584 -0.848 0.000 1.061 345 A CA -1.101 50.727 52.037 -0.348 0.000 0.689 345 A CB 1.953 20.834 19.000 -0.198 0.000 1.280 345 A HN -0.241 nan 8.150 nan 0.000 0.406 346 P HA 0.390 nan 4.420 nan 0.000 0.275 346 P C -0.733 176.322 177.300 -0.409 0.000 1.227 346 P CA 0.198 62.836 63.100 -0.770 0.000 0.781 346 P CB 0.637 32.085 31.700 -0.419 0.000 0.906 347 I N 2.857 123.243 120.570 -0.307 0.000 2.304 347 I HA 0.124 4.294 4.170 0.000 0.000 0.291 347 I C 1.090 177.124 176.117 -0.139 0.000 1.018 347 I CA -0.361 60.828 61.300 -0.185 0.000 1.260 347 I CB 0.937 38.855 38.000 -0.138 0.000 1.390 347 I HN 0.318 nan 8.210 nan 0.000 0.475 348 T N 3.103 117.581 114.554 -0.126 0.000 2.916 348 T HA 0.327 4.677 4.350 0.000 0.000 0.303 348 T C 0.763 175.425 174.700 -0.063 0.000 1.025 348 T CA -0.742 61.297 62.100 -0.102 0.000 1.142 348 T CB 1.238 70.043 68.868 -0.104 0.000 0.947 348 T HN 0.680 nan 8.240 nan 0.000 0.544 349 G N 1.647 110.420 108.800 -0.044 0.000 2.485 349 G HA2 0.563 4.523 3.960 0.000 0.000 0.260 349 G HA3 0.563 4.523 3.960 0.000 0.000 0.260 349 G C 0.537 175.429 174.900 -0.012 0.000 1.459 349 G CA -0.474 44.614 45.100 -0.020 0.000 1.060 349 G HN 1.009 nan 8.290 nan 0.000 0.546 350 G N -1.760 107.041 108.800 0.001 0.000 3.271 350 G HA2 0.483 4.443 3.960 0.000 0.000 0.174 350 G HA3 0.483 4.443 3.960 0.000 0.000 0.174 350 G C -0.475 174.433 174.900 0.013 0.000 1.385 350 G CA 0.539 45.642 45.100 0.005 0.000 0.979 350 G HN 1.177 nan 8.290 nan 0.000 0.610 351 S N -0.282 115.430 115.700 0.020 0.000 2.543 351 S HA 0.573 5.043 4.470 0.000 0.000 0.273 351 S C -2.628 171.991 174.600 0.032 0.000 1.152 351 S CA -0.809 57.405 58.200 0.023 0.000 0.910 351 S CB 2.511 65.721 63.200 0.017 0.000 1.105 351 S HN 0.291 nan 8.310 nan 0.000 0.465 352 P HA 0.379 nan 4.420 nan 0.000 0.282 352 P C -0.866 176.455 177.300 0.035 0.000 1.327 352 P CA -0.037 63.081 63.100 0.030 0.000 0.949 352 P CB 0.104 31.820 31.700 0.027 0.000 1.445 353 D N 1.765 122.192 120.400 0.045 0.000 2.198 353 D HA 0.179 4.819 4.640 0.000 0.000 0.245 353 D C -1.397 174.937 176.300 0.056 0.000 1.079 353 D CA -1.850 52.183 54.000 0.055 0.000 0.854 353 D CB 1.450 42.294 40.800 0.073 0.000 1.148 353 D HN 0.067 nan 8.370 nan 0.000 0.456 354 P HA 0.051 nan 4.420 nan 0.000 0.225 354 P C 0.362 177.707 177.300 0.075 0.000 1.156 354 P CA 0.481 63.618 63.100 0.062 0.000 0.787 354 P CB 0.757 32.492 31.700 0.058 0.000 0.802 355 G N -1.868 106.984 108.800 0.087 0.000 2.328 355 G HA2 0.420 4.381 3.960 0.000 0.000 0.295 355 G HA3 0.420 4.381 3.960 0.000 0.000 0.295 355 G C -2.381 172.587 174.900 0.112 0.000 1.413 355 G CA -0.268 44.887 45.100 0.092 0.000 0.817 355 G HN 0.044 nan 8.290 nan 0.000 0.546 356 V N -0.278 119.688 119.914 0.087 0.000 3.048 356 V HA 0.728 4.848 4.120 0.000 0.000 0.303 356 V C -0.338 175.700 176.094 -0.095 0.000 1.214 356 V CA -0.987 61.366 62.300 0.089 0.000 0.984 356 V CB 1.974 33.919 31.823 0.202 0.000 1.054 356 V HN 1.062 nan 8.190 nan 0.000 0.430 357 K N 3.269 123.376 120.400 -0.488 0.000 2.401 357 K HA 0.603 4.923 4.320 0.000 0.000 0.278 357 K C 0.008 176.540 176.600 -0.112 0.000 1.018 357 K CA 0.835 56.838 56.287 -0.473 0.000 0.981 357 K CB 0.776 32.690 32.500 -0.977 0.000 0.933 357 K HN 1.032 nan 8.250 nan 0.000 0.477 358 G N 2.454 111.246 108.800 -0.013 0.000 2.749 358 G HA2 0.675 4.635 3.960 0.000 0.000 0.300 358 G HA3 0.675 4.635 3.960 0.000 0.000 0.300 358 G C -1.625 173.367 174.900 0.153 0.000 1.352 358 G CA -0.837 44.328 45.100 0.108 0.000 0.789 358 G HN 0.670 nan 8.290 nan 0.000 0.509 359 F N -2.227 117.682 119.950 -0.069 0.000 2.773 359 F HA 0.911 5.438 4.527 0.000 0.000 0.314 359 F C -0.688 175.032 175.800 -0.132 0.000 1.160 359 F CA -1.035 56.888 58.000 -0.129 0.000 0.920 359 F CB 1.348 40.230 39.000 -0.197 0.000 1.323 359 F HN 1.337 nan 8.300 nan 0.000 0.457 360 A N 0.991 123.653 122.820 -0.263 0.000 2.612 360 A HA 0.769 5.089 4.320 0.000 0.000 0.293 360 A C -2.430 175.061 177.584 -0.155 0.000 1.075 360 A CA -0.672 51.194 52.037 -0.285 0.000 0.680 360 A CB 1.055 19.971 19.000 -0.139 0.000 1.279 360 A HN 0.713 nan 8.150 nan 0.000 0.411 361 F N 0.769 120.832 119.950 0.189 0.000 2.411 361 F HA 0.591 5.118 4.527 0.000 0.000 0.352 361 F C -0.097 175.832 175.800 0.215 0.000 1.123 361 F CA -0.325 57.737 58.000 0.103 0.000 1.044 361 F CB 1.736 40.754 39.000 0.030 0.000 1.135 361 F HN 0.330 nan 8.300 nan 0.000 0.461 362 L N 3.822 125.315 121.223 0.450 0.000 2.318 362 L HA 0.424 4.765 4.340 0.000 0.000 0.277 362 L C -0.826 176.228 176.870 0.306 0.000 1.008 362 L CA -0.294 54.734 54.840 0.313 0.000 0.846 362 L CB 1.289 43.490 42.059 0.237 0.000 1.220 362 L HN 0.498 nan 8.230 nan 0.000 0.423 363 D N 2.737 123.274 120.400 0.229 0.000 2.968 363 D HA 0.381 5.021 4.640 0.000 0.000 0.301 363 D C 0.753 177.124 176.300 0.119 0.000 1.226 363 D CA 0.615 54.727 54.000 0.188 0.000 0.746 363 D CB 0.684 41.609 40.800 0.209 0.000 1.278 363 D HN 0.640 nan 8.370 nan 0.000 0.544 364 G N 1.744 110.599 108.800 0.091 0.000 2.660 364 G HA2 -0.414 3.546 3.960 0.000 0.000 0.321 364 G HA3 -0.414 3.546 3.960 0.000 0.000 0.321 364 G C 1.118 176.038 174.900 0.034 0.000 1.246 364 G CA 0.594 45.726 45.100 0.054 0.000 1.000 364 G HN 0.399 nan 8.290 nan 0.000 0.550 365 E N 0.866 121.077 120.200 0.019 0.000 2.160 365 E HA -0.124 4.226 4.350 0.000 0.000 0.195 365 E C 1.793 178.385 176.600 -0.013 0.000 0.991 365 E CA 1.264 57.660 56.400 -0.007 0.000 0.810 365 E CB -0.300 29.397 29.700 -0.005 0.000 0.742 365 E HN 0.444 nan 8.360 nan 0.000 0.466 366 N N 1.162 119.885 118.700 0.039 0.000 3.091 366 N HA -0.003 4.738 4.740 0.000 0.000 0.301 366 N C -1.386 174.221 175.510 0.160 0.000 1.325 366 N CA -0.004 53.100 53.050 0.091 0.000 1.143 366 N CB 0.095 38.648 38.487 0.110 0.000 1.450 366 N HN -0.194 nan 8.380 nan 0.000 0.542 367 S N 0.419 116.152 115.700 0.056 0.000 2.472 367 S HA 0.504 4.974 4.470 0.000 0.000 0.303 367 S C -1.148 173.464 174.600 0.020 0.000 1.099 367 S CA -0.561 57.714 58.200 0.125 0.000 1.077 367 S CB 0.871 64.114 63.200 0.072 0.000 1.031 367 S HN 0.337 nan 8.310 nan 0.000 0.487 368 W N 2.589 124.004 121.300 0.192 0.000 2.839 368 W HA 0.595 5.255 4.660 0.000 0.000 0.334 368 W C -1.178 175.357 176.519 0.026 0.000 1.064 368 W CA -0.588 56.874 57.345 0.195 0.000 1.236 368 W CB 1.081 30.820 29.460 0.465 0.000 1.405 368 W HN 0.322 nan 8.180 nan 0.000 0.478 369 L N 3.492 124.787 121.223 0.119 0.000 2.341 369 L HA 0.781 5.121 4.340 0.000 0.000 0.278 369 L C 0.653 177.342 176.870 -0.302 0.000 1.005 369 L CA -0.957 53.790 54.840 -0.155 0.000 0.818 369 L CB 1.298 43.282 42.059 -0.126 0.000 1.259 369 L HN 0.567 nan 8.230 nan 0.000 0.418 370 G N 2.672 111.061 108.800 -0.686 0.000 2.400 370 G HA2 0.756 4.716 3.960 0.000 0.000 0.301 370 G HA3 0.756 4.716 3.960 0.000 0.000 0.301 370 G C -0.691 173.897 174.900 -0.520 0.000 1.154 370 G CA -0.434 44.282 45.100 -0.640 0.000 0.852 370 G HN 0.801 nan 8.290 nan 0.000 0.511 371 R N -0.622 119.412 120.500 -0.776 0.000 2.712 371 R HA 0.551 4.891 4.340 0.000 0.000 0.272 371 R C -0.388 175.423 176.300 -0.815 0.000 1.032 371 R CA -0.803 54.949 56.100 -0.579 0.000 0.874 371 R CB 0.348 30.475 30.300 -0.288 0.000 1.256 371 R HN 0.639 nan 8.270 nan 0.000 0.468 372 T N -0.535 113.827 114.554 -0.321 0.000 2.932 372 T HA 0.196 4.546 4.350 0.000 0.000 0.312 372 T C 1.539 176.166 174.700 -0.122 0.000 1.071 372 T CA -0.514 61.520 62.100 -0.111 0.000 1.128 372 T CB 0.423 69.347 68.868 0.094 0.000 0.984 372 T HN 0.551 nan 8.240 nan 0.000 0.549 373 I N 1.305 121.839 120.570 -0.060 0.000 2.163 373 I HA -0.082 4.088 4.170 0.000 0.000 0.240 373 I C 2.077 178.184 176.117 -0.017 0.000 1.081 373 I CA 0.785 62.060 61.300 -0.042 0.000 1.353 373 I CB -0.498 37.495 38.000 -0.012 0.000 1.054 373 I HN 0.719 nan 8.210 nan 0.000 0.407 374 S N 1.408 117.115 115.700 0.013 0.000 2.552 374 S HA -0.064 4.406 4.470 0.000 0.000 0.289 374 S C 1.270 175.886 174.600 0.026 0.000 1.304 374 S CA -0.256 57.961 58.200 0.028 0.000 1.063 374 S CB 0.505 63.743 63.200 0.065 0.000 0.848 374 S HN 0.389 nan 8.310 nan 0.000 0.499 375 K N 2.990 123.402 120.400 0.019 0.000 2.365 375 K HA 0.049 4.369 4.320 0.000 0.000 0.197 375 K C 0.356 176.977 176.600 0.035 0.000 1.042 375 K CA 0.798 57.096 56.287 0.017 0.000 0.987 375 K CB 0.063 32.566 32.500 0.004 0.000 0.779 375 K HN 0.464 nan 8.250 nan 0.000 0.484 376 D N 0.594 121.024 120.400 0.050 0.000 2.259 376 D HA 0.075 4.715 4.640 0.000 0.000 0.216 376 D C 0.167 176.520 176.300 0.088 0.000 0.961 376 D CA 0.526 54.563 54.000 0.061 0.000 0.878 376 D CB 0.506 41.343 40.800 0.062 0.000 1.009 376 D HN 0.081 nan 8.370 nan 0.000 0.490 377 S N -0.764 115.008 115.700 0.120 0.000 2.627 377 S HA 0.428 4.898 4.470 0.000 0.000 0.283 377 S C -0.168 174.562 174.600 0.216 0.000 1.127 377 S CA -0.775 57.529 58.200 0.174 0.000 0.863 377 S CB 2.389 65.733 63.200 0.239 0.000 1.121 377 S HN -0.078 nan 8.310 nan 0.000 0.479 378 R N 2.019 122.673 120.500 0.257 0.000 4.113 378 R HA 0.198 4.538 4.340 0.000 0.000 0.179 378 R C -0.251 176.312 176.300 0.437 0.000 1.781 378 R CA -0.092 56.190 56.100 0.304 0.000 1.402 378 R CB -0.604 29.849 30.300 0.256 0.000 1.375 378 R HN 0.565 nan 8.270 nan 0.000 0.786 379 S N -0.851 115.045 115.700 0.327 0.000 2.549 379 S HA 0.795 5.265 4.470 0.000 0.000 0.280 379 S C 0.148 174.827 174.600 0.132 0.000 1.109 379 S CA -0.434 57.898 58.200 0.219 0.000 0.905 379 S CB 2.284 65.475 63.200 -0.014 0.000 1.081 379 S HN 0.564 nan 8.310 nan 0.000 0.477 380 G N 0.485 109.352 108.800 0.112 0.000 2.880 380 G HA2 0.015 3.975 3.960 0.000 0.000 0.617 380 G HA3 0.015 3.975 3.960 0.000 0.000 0.617 380 G C -1.212 173.839 174.900 0.250 0.000 1.493 380 G CA -0.255 44.924 45.100 0.132 0.000 0.916 380 G HN 1.576 nan 8.290 nan 0.000 0.553 381 Y N 0.559 120.929 120.300 0.117 0.000 2.436 381 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 381 Y C -0.246 175.723 175.900 0.114 0.000 1.138 381 Y CA -0.206 57.969 58.100 0.125 0.000 1.042 381 Y CB 1.570 40.140 38.460 0.183 0.000 1.302 381 Y HN 0.991 nan 8.280 nan 0.000 0.439 382 E N 5.263 125.277 120.200 -0.310 0.000 2.317 382 E HA 0.576 4.926 4.350 0.000 0.000 0.270 382 E C -1.585 174.927 176.600 -0.147 0.000 0.885 382 E CA -1.264 55.086 56.400 -0.085 0.000 0.760 382 E CB 2.347 32.007 29.700 -0.066 0.000 1.227 382 E HN 0.354 nan 8.360 nan 0.000 0.434 383 M N 2.953 122.583 119.600 0.050 0.000 2.205 383 M HA 0.418 4.898 4.480 0.000 0.000 0.344 383 M C -0.962 175.560 176.300 0.371 0.000 1.085 383 M CA -0.728 54.638 55.300 0.109 0.000 1.001 383 M CB 0.854 33.434 32.600 -0.034 0.000 1.626 383 M HN 0.598 nan 8.290 nan 0.000 0.442 384 L N 2.727 124.121 121.223 0.285 0.000 2.333 384 L HA 0.524 4.864 4.340 0.000 0.000 0.280 384 L C 0.121 176.904 176.870 -0.145 0.000 1.004 384 L CA -0.693 54.206 54.840 0.099 0.000 0.820 384 L CB 1.903 43.948 42.059 -0.024 0.000 1.247 384 L HN 0.609 nan 8.230 nan 0.000 0.416 385 K N 2.879 122.865 120.400 -0.690 0.000 2.284 385 K HA 0.452 4.772 4.320 0.000 0.000 0.287 385 K C -1.079 175.217 176.600 -0.506 0.000 1.081 385 K CA -0.336 55.254 56.287 -1.162 0.000 0.910 385 K CB 0.850 32.400 32.500 -1.584 0.000 1.088 385 K HN 0.418 nan 8.250 nan 0.000 0.478 386 V N 7.635 127.340 119.914 -0.349 0.000 2.320 386 V HA 0.228 4.348 4.120 0.000 0.000 0.268 386 V C -2.343 173.669 176.094 -0.137 0.000 1.021 386 V CA -2.038 60.153 62.300 -0.183 0.000 0.813 386 V CB 0.891 32.645 31.823 -0.115 0.000 1.054 386 V HN 0.802 nan 8.190 nan 0.000 0.444 387 P HA 0.108 nan 4.420 nan 0.000 0.262 387 P C 0.561 177.835 177.300 -0.044 0.000 1.182 387 P CA 0.592 63.642 63.100 -0.083 0.000 0.761 387 P CB 0.182 31.836 31.700 -0.077 0.000 0.795 388 N N 1.167 119.858 118.700 -0.016 0.000 2.741 388 N HA -0.246 4.494 4.740 0.000 0.000 0.250 388 N C 0.996 176.507 175.510 0.002 0.000 1.115 388 N CA 1.034 54.085 53.050 0.001 0.000 0.724 388 N CB -1.497 36.988 38.487 -0.003 0.000 1.090 388 N HN 0.524 nan 8.380 nan 0.000 0.558 389 A N 0.471 123.291 122.820 -0.001 0.000 1.986 389 A HA -0.211 4.109 4.320 0.000 0.000 0.220 389 A C 2.063 179.659 177.584 0.020 0.000 1.171 389 A CA 2.007 54.044 52.037 0.001 0.000 0.640 389 A CB -0.283 18.715 19.000 -0.004 0.000 0.811 389 A HN 0.563 nan 8.150 nan 0.000 0.451 390 E N -0.892 119.329 120.200 0.036 0.000 2.285 390 E HA -0.102 4.248 4.350 0.000 0.000 0.194 390 E C 1.597 178.219 176.600 0.036 0.000 0.997 390 E CA 1.441 57.868 56.400 0.045 0.000 0.845 390 E CB 0.096 29.833 29.700 0.062 0.000 0.782 390 E HN 0.757 nan 8.360 nan 0.000 0.491 391 T N -3.041 111.529 114.554 0.027 0.000 2.986 391 T HA 0.088 4.438 4.350 0.000 0.000 0.264 391 T C 0.106 174.814 174.700 0.012 0.000 0.964 391 T CA -0.452 61.661 62.100 0.021 0.000 0.895 391 T CB 0.482 69.362 68.868 0.020 0.000 1.163 391 T HN -0.120 nan 8.240 nan 0.000 0.517 392 D N 1.749 122.153 120.400 0.007 0.000 2.440 392 D HA 0.312 4.952 4.640 0.000 0.000 0.239 392 D C 1.352 177.649 176.300 -0.005 0.000 1.084 392 D CA -1.021 52.978 54.000 -0.001 0.000 0.843 392 D CB 1.291 42.088 40.800 -0.006 0.000 1.097 392 D HN 0.397 nan 8.370 nan 0.000 0.531 393 I N 0.599 121.165 120.570 -0.006 0.000 2.756 393 I HA -0.131 4.039 4.170 0.000 0.000 0.262 393 I C 0.915 177.022 176.117 -0.017 0.000 1.225 393 I CA 0.873 62.166 61.300 -0.011 0.000 1.472 393 I CB 0.016 38.008 38.000 -0.013 0.000 1.094 393 I HN 0.264 nan 8.210 nan 0.000 0.454 394 Q N 1.793 121.583 119.800 -0.017 0.000 2.356 394 Q HA 0.134 4.474 4.340 0.000 0.000 0.205 394 Q C 0.747 176.733 176.000 -0.024 0.000 0.901 394 Q CA 0.211 56.002 55.803 -0.020 0.000 0.938 394 Q CB 0.322 29.049 28.738 -0.018 0.000 1.081 394 Q HN 0.678 nan 8.270 nan 0.000 0.517 395 S N 0.263 115.948 115.700 -0.025 0.000 2.544 395 S HA 0.349 4.819 4.470 0.000 0.000 0.290 395 S C 0.341 174.917 174.600 -0.041 0.000 1.276 395 S CA -0.104 58.076 58.200 -0.033 0.000 1.075 395 S CB 1.094 64.276 63.200 -0.031 0.000 0.849 395 S HN 0.260 nan 8.310 nan 0.000 0.494 396 G N 1.912 110.683 108.800 -0.048 0.000 2.714 396 G HA2 0.706 4.666 3.960 0.000 0.000 0.292 396 G HA3 0.706 4.666 3.960 0.000 0.000 0.292 396 G C -3.345 171.512 174.900 -0.073 0.000 1.308 396 G CA -2.092 42.976 45.100 -0.053 0.000 0.964 396 G HN 0.561 nan 8.290 nan 0.000 0.484 397 P HA 0.260 nan 4.420 nan 0.000 0.275 397 P C 0.726 177.970 177.300 -0.093 0.000 1.227 397 P CA -0.300 62.740 63.100 -0.100 0.000 0.781 397 P CB 1.027 32.683 31.700 -0.073 0.000 0.906 398 I N -0.650 119.841 120.570 -0.131 0.000 4.187 398 I HA 0.266 4.436 4.170 0.000 0.000 0.326 398 I C 0.030 176.098 176.117 -0.082 0.000 1.302 398 I CA 0.012 61.253 61.300 -0.099 0.000 1.196 398 I CB 0.335 38.272 38.000 -0.105 0.000 1.095 398 I HN 0.235 nan 8.210 nan 0.000 0.411 399 S N 1.149 116.780 115.700 -0.116 0.000 2.625 399 S HA 0.653 5.123 4.470 0.000 0.000 0.271 399 S C -1.041 173.581 174.600 0.037 0.000 1.161 399 S CA -0.697 57.492 58.200 -0.019 0.000 0.820 399 S CB 1.651 64.872 63.200 0.034 0.000 1.137 399 S HN 0.566 nan 8.310 nan 0.000 0.470 400 N N -0.445 118.362 118.700 0.177 0.000 2.396 400 N HA 0.561 5.301 4.740 0.000 0.000 0.275 400 N C -1.660 174.053 175.510 0.339 0.000 1.218 400 N CA -0.700 52.499 53.050 0.249 0.000 0.812 400 N CB 2.046 40.616 38.487 0.137 0.000 1.592 400 N HN 0.829 nan 8.380 nan 0.000 0.480 401 Q N 1.656 121.684 119.800 0.380 0.000 2.269 401 Q HA 0.388 4.728 4.340 0.000 0.000 0.263 401 Q C -1.696 174.475 176.000 0.285 0.000 0.983 401 Q CA -0.869 55.145 55.803 0.352 0.000 0.777 401 Q CB 1.978 30.992 28.738 0.460 0.000 1.273 401 Q HN 0.589 nan 8.270 nan 0.000 0.440 402 V N 6.190 126.251 119.914 0.246 0.000 2.479 402 V HA 0.019 4.139 4.120 0.000 0.000 0.281 402 V C 0.947 177.228 176.094 0.310 0.000 1.031 402 V CA 0.215 62.653 62.300 0.229 0.000 1.038 402 V CB 0.657 32.585 31.823 0.175 0.000 0.981 402 V HN 0.821 nan 8.190 nan 0.000 0.478 403 I N 5.204 125.989 120.570 0.358 0.000 2.810 403 I HA 0.153 4.323 4.170 0.000 0.000 0.262 403 I C 0.560 176.929 176.117 0.420 0.000 1.131 403 I CA 1.237 62.815 61.300 0.464 0.000 1.453 403 I CB 0.208 38.542 38.000 0.558 0.000 1.161 403 I HN 0.336 nan 8.210 nan 0.000 0.444 404 V N 2.871 122.997 119.914 0.354 0.000 2.623 404 V HA 0.260 4.380 4.120 0.000 0.000 0.304 404 V C -0.521 175.689 176.094 0.193 0.000 1.054 404 V CA -1.226 61.245 62.300 0.285 0.000 0.882 404 V CB 1.836 33.843 31.823 0.306 0.000 1.002 404 V HN 0.404 nan 8.190 nan 0.000 0.424 405 N N 2.573 121.351 118.700 0.130 0.000 2.371 405 N HA 0.012 4.752 4.740 0.000 0.000 0.243 405 N C 0.601 176.104 175.510 -0.011 0.000 1.287 405 N CA -0.091 52.987 53.050 0.046 0.000 0.911 405 N CB 0.243 38.731 38.487 0.002 0.000 1.142 405 N HN 0.699 nan 8.380 nan 0.000 0.451 406 N N -0.450 118.228 118.700 -0.038 0.000 2.515 406 N HA -0.067 4.673 4.740 0.000 0.000 0.191 406 N C 0.109 175.512 175.510 -0.179 0.000 1.182 406 N CA 0.088 53.091 53.050 -0.079 0.000 0.879 406 N CB 0.094 38.551 38.487 -0.049 0.000 0.984 406 N HN 0.586 nan 8.380 nan 0.000 0.453 407 Q N -0.379 119.297 119.800 -0.207 0.000 2.319 407 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 407 Q C -0.578 175.165 176.000 -0.428 0.000 0.896 407 Q CA 0.254 55.878 55.803 -0.298 0.000 0.942 407 Q CB 0.445 29.043 28.738 -0.235 0.000 1.083 407 Q HN 0.301 nan 8.270 nan 0.000 0.510 408 N N -0.758 117.714 118.700 -0.380 0.000 2.265 408 N HA 0.305 5.045 4.740 0.000 0.000 0.300 408 N C -1.621 173.721 175.510 -0.280 0.000 1.148 408 N CA -0.667 52.169 53.050 -0.358 0.000 0.772 408 N CB 1.107 39.514 38.487 -0.132 0.000 1.434 408 N HN 0.049 nan 8.380 nan 0.000 0.481 409 W N 1.095 122.443 121.300 0.079 0.000 2.238 409 W HA 0.310 4.970 4.660 0.000 0.000 0.321 409 W C 0.986 177.587 176.519 0.138 0.000 1.293 409 W CA -0.390 57.013 57.345 0.095 0.000 1.204 409 W CB 0.641 30.143 29.460 0.071 0.000 1.167 409 W HN 0.537 nan 8.180 nan 0.000 0.553 410 S N 1.857 117.810 115.700 0.421 0.000 3.617 410 S HA 0.973 5.443 4.470 0.000 0.000 0.220 410 S C 0.306 175.093 174.600 0.311 0.000 1.040 410 S CA -0.087 58.319 58.200 0.342 0.000 1.454 410 S CB 1.091 64.522 63.200 0.385 0.000 1.045 410 S HN 0.887 nan 8.310 nan 0.000 0.658 411 G N -0.819 108.167 108.800 0.310 0.000 2.455 411 G HA2 0.327 4.287 3.960 0.000 0.000 0.223 411 G HA3 0.327 4.287 3.960 0.000 0.000 0.223 411 G C -1.705 173.444 174.900 0.415 0.000 1.226 411 G CA -0.807 44.467 45.100 0.289 0.000 0.948 411 G HN 0.503 nan 8.290 nan 0.000 0.478 412 Y N 1.501 121.922 120.300 0.200 0.000 2.550 412 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 412 Y C 1.300 177.291 175.900 0.152 0.000 1.245 412 Y CA -0.348 57.876 58.100 0.207 0.000 1.462 412 Y CB 0.932 39.542 38.460 0.251 0.000 1.340 412 Y HN 0.787 nan 8.280 nan 0.000 0.604 413 S N 0.140 115.945 115.700 0.175 0.000 2.564 413 S HA 0.964 5.434 4.470 0.000 0.000 0.274 413 S C -0.432 173.967 174.600 -0.334 0.000 1.124 413 S CA -0.347 57.721 58.200 -0.219 0.000 0.869 413 S CB 2.379 65.526 63.200 -0.088 0.000 1.105 413 S HN 1.015 nan 8.310 nan 0.000 0.472 414 G N -0.287 107.887 108.800 -1.042 0.000 2.660 414 G HA2 0.760 4.720 3.960 0.000 0.000 0.290 414 G HA3 0.760 4.720 3.960 0.000 0.000 0.290 414 G C -1.197 173.355 174.900 -0.580 0.000 1.432 414 G CA -0.381 44.404 45.100 -0.525 0.000 0.807 414 G HN 1.222 nan 8.290 nan 0.000 0.485 415 A N -0.499 122.209 122.820 -0.187 0.000 2.303 415 A HA 0.966 5.286 4.320 0.000 0.000 0.317 415 A C -0.675 177.126 177.584 0.361 0.000 1.149 415 A CA -0.486 51.520 52.037 -0.051 0.000 0.822 415 A CB 0.505 19.421 19.000 -0.140 0.000 1.131 415 A HN 1.873 nan 8.150 nan 0.000 0.493 416 F N -0.783 119.279 119.950 0.186 0.000 2.686 416 F HA 0.838 5.365 4.527 0.000 0.000 0.311 416 F C -1.357 174.494 175.800 0.085 0.000 1.128 416 F CA -1.505 56.599 58.000 0.172 0.000 0.946 416 F CB 1.036 40.126 39.000 0.149 0.000 1.336 416 F HN 0.405 nan 8.300 nan 0.000 0.457 417 I N 1.238 121.759 120.570 -0.082 0.000 2.619 417 I HA 0.236 4.406 4.170 0.000 0.000 0.292 417 I C -1.353 174.516 176.117 -0.414 0.000 1.100 417 I CA -0.747 60.229 61.300 -0.540 0.000 1.043 417 I CB 2.086 39.454 38.000 -1.053 0.000 1.239 417 I HN 0.648 nan 8.210 nan 0.000 0.420 418 D N 4.791 125.062 120.400 -0.215 0.000 2.455 418 D HA 0.074 4.714 4.640 0.000 0.000 0.234 418 D C 0.582 176.812 176.300 -0.116 0.000 1.224 418 D CA 0.198 54.220 54.000 0.036 0.000 0.999 418 D CB 0.171 41.052 40.800 0.135 0.000 1.072 418 D HN 0.285 nan 8.370 nan 0.000 0.514 419 Y N 1.033 121.216 120.300 -0.195 0.000 2.569 419 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 419 Y C 1.364 176.954 175.900 -0.517 0.000 1.144 419 Y CA 0.533 58.205 58.100 -0.713 0.000 1.321 419 Y CB 0.033 37.656 38.460 -1.395 0.000 0.982 419 Y HN 0.560 nan 8.280 nan 0.000 0.558 420 W N -0.370 121.051 121.300 0.202 0.000 3.123 420 W HA 0.548 5.208 4.660 0.000 0.000 0.383 420 W C 0.620 177.215 176.519 0.127 0.000 1.102 420 W CA -0.461 56.985 57.345 0.169 0.000 1.865 420 W CB -0.335 29.190 29.460 0.108 0.000 1.111 420 W HN -0.157 nan 8.180 nan 0.000 0.621 421 A N 1.323 124.299 122.820 0.260 0.000 2.466 421 A HA -0.040 4.280 4.320 0.000 0.000 0.238 421 A C 0.590 178.261 177.584 0.145 0.000 1.074 421 A CA 0.076 52.217 52.037 0.173 0.000 0.774 421 A CB -0.006 19.065 19.000 0.118 0.000 1.015 421 A HN 0.352 nan 8.150 nan 0.000 0.498 422 N N 1.126 119.888 118.700 0.104 0.000 3.245 422 N HA 0.173 4.913 4.740 0.000 0.000 0.296 422 N C -0.618 174.920 175.510 0.048 0.000 1.254 422 N CA 0.111 53.207 53.050 0.076 0.000 1.190 422 N CB -0.262 38.262 38.487 0.061 0.000 1.460 422 N HN 0.523 nan 8.380 nan 0.000 0.538 423 K N 0.459 120.886 120.400 0.046 0.000 2.527 423 K HA 0.160 4.480 4.320 0.000 0.000 0.260 423 K C -0.134 176.457 176.600 -0.015 0.000 0.937 423 K CA -0.696 55.600 56.287 0.014 0.000 0.826 423 K CB 1.487 33.998 32.500 0.018 0.000 1.359 423 K HN 0.058 nan 8.250 nan 0.000 0.434 424 E N 0.113 120.289 120.200 -0.041 0.000 2.482 424 E HA -0.000 4.350 4.350 0.000 0.000 0.196 424 E C 0.328 176.841 176.600 -0.145 0.000 1.047 424 E CA 0.398 56.751 56.400 -0.079 0.000 0.869 424 E CB -0.281 29.384 29.700 -0.059 0.000 0.836 424 E HN 0.562 nan 8.360 nan 0.000 0.520 425 c N -1.314 117.210 118.600 -0.127 0.000 2.889 425 c HA 0.676 5.246 4.570 0.000 0.000 0.307 425 c C -0.196 173.849 174.090 -0.074 0.000 1.251 425 c CA -1.425 54.803 56.329 -0.167 0.000 1.593 425 c CB 0.330 42.787 42.510 -0.087 0.000 2.104 425 c HN -0.073 nan 8.230 nan 0.000 0.476 426 F N 2.488 122.428 119.950 -0.017 0.000 2.421 426 F HA 0.380 4.907 4.527 0.000 0.000 0.358 426 F C 0.882 176.596 175.800 -0.142 0.000 1.115 426 F CA -0.536 57.426 58.000 -0.062 0.000 1.160 426 F CB 0.201 39.221 39.000 0.034 0.000 1.123 426 F HN 0.725 nan 8.300 nan 0.000 0.508 427 N N 5.436 124.129 118.700 -0.011 0.000 2.414 427 N HA 0.256 4.996 4.740 0.000 0.000 0.256 427 N C -2.695 172.620 175.510 -0.324 0.000 1.029 427 N CA -1.616 51.334 53.050 -0.166 0.000 0.948 427 N CB 1.112 39.519 38.487 -0.134 0.000 1.102 427 N HN 0.135 nan 8.380 nan 0.000 0.496 428 P HA 0.001 nan 4.420 nan 0.000 0.262 428 P C -0.648 176.363 177.300 -0.482 0.000 1.182 428 P CA -0.080 62.472 63.100 -0.914 0.000 0.761 428 P CB 0.469 31.234 31.700 -1.559 0.000 0.795 429 c N 3.591 121.910 118.600 -0.468 0.000 2.848 429 c HA 0.846 5.416 4.570 0.000 0.000 0.317 429 c C -0.297 173.573 174.090 -0.368 0.000 1.260 429 c CA -0.321 55.672 56.329 -0.560 0.000 1.656 429 c CB 0.878 42.557 42.510 -1.385 0.000 2.174 429 c HN 0.664 nan 8.230 nan 0.000 0.479 430 F N -0.030 119.637 119.950 -0.472 0.000 2.662 430 F HA 0.828 5.355 4.527 0.000 0.000 0.312 430 F C -1.116 174.645 175.800 -0.064 0.000 1.113 430 F CA -1.195 56.519 58.000 -0.477 0.000 0.951 430 F CB 0.928 39.231 39.000 -1.162 0.000 1.344 430 F HN 0.710 nan 8.300 nan 0.000 0.462 431 Y N -0.191 120.111 120.300 0.003 0.000 2.598 431 Y HA 0.886 5.436 4.550 0.000 0.000 0.340 431 Y C -1.835 174.059 175.900 -0.009 0.000 1.038 431 Y CA -1.964 56.091 58.100 -0.074 0.000 1.100 431 Y CB 1.528 39.981 38.460 -0.013 0.000 1.281 431 Y HN 0.574 nan 8.280 nan 0.000 0.488 432 V N 1.834 121.772 119.914 0.041 0.000 2.588 432 V HA 0.275 4.395 4.120 0.000 0.000 0.304 432 V C -0.504 175.730 176.094 0.233 0.000 1.042 432 V CA -1.050 61.250 62.300 0.001 0.000 0.877 432 V CB 1.498 33.240 31.823 -0.135 0.000 0.996 432 V HN 0.894 nan 8.190 nan 0.000 0.425 433 E N 4.579 124.965 120.200 0.310 0.000 2.290 433 E HA 0.350 4.700 4.350 0.000 0.000 0.277 433 E C -1.190 175.536 176.600 0.210 0.000 1.035 433 E CA -0.457 56.105 56.400 0.270 0.000 0.873 433 E CB 0.781 30.653 29.700 0.287 0.000 1.029 433 E HN 0.626 nan 8.360 nan 0.000 0.419 434 L N 7.053 128.390 121.223 0.189 0.000 2.297 434 L HA 0.383 4.723 4.340 0.000 0.000 0.277 434 L C -0.091 176.895 176.870 0.193 0.000 1.040 434 L CA -0.523 54.442 54.840 0.208 0.000 0.867 434 L CB 0.431 42.613 42.059 0.205 0.000 1.244 434 L HN 0.505 nan 8.230 nan 0.000 0.433 435 I N 3.822 124.506 120.570 0.191 0.000 2.496 435 I HA 0.248 4.418 4.170 0.000 0.000 0.285 435 I C 0.250 176.441 176.117 0.125 0.000 1.080 435 I CA -0.156 61.218 61.300 0.123 0.000 1.404 435 I CB 0.376 38.403 38.000 0.045 0.000 1.403 435 I HN 0.511 nan 8.210 nan 0.000 0.539 436 R N 4.147 124.723 120.500 0.127 0.000 2.803 436 R HA 0.758 5.098 4.340 0.000 0.000 0.276 436 R C 0.241 176.536 176.300 -0.008 0.000 0.978 436 R CA -0.379 55.789 56.100 0.112 0.000 0.939 436 R CB 1.478 31.932 30.300 0.256 0.000 1.179 436 R HN 0.889 nan 8.270 nan 0.000 0.472 437 G N 1.792 110.379 108.800 -0.355 0.000 2.499 437 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 437 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 437 G C -0.776 173.868 174.900 -0.427 0.000 1.251 437 G CA -0.581 44.111 45.100 -0.680 0.000 0.917 437 G HN 0.506 nan 8.290 nan 0.000 0.580 438 R N 1.569 121.861 120.500 -0.345 0.000 2.539 438 R HA 0.334 4.675 4.340 0.000 0.000 0.275 438 R C -1.302 174.870 176.300 -0.213 0.000 1.077 438 R CA -0.757 55.191 56.100 -0.254 0.000 1.097 438 R CB 1.042 31.233 30.300 -0.181 0.000 1.018 438 R HN 0.439 nan 8.270 nan 0.000 0.483 439 P HA -0.005 nan 4.420 nan 0.000 0.235 439 P C 0.316 177.450 177.300 -0.278 0.000 1.177 439 P CA 0.701 63.678 63.100 -0.206 0.000 0.785 439 P CB 0.391 32.002 31.700 -0.149 0.000 0.885 440 K N 0.548 120.683 120.400 -0.442 0.000 2.217 440 K HA 0.007 4.327 4.320 0.000 0.000 0.202 440 K C 0.545 176.897 176.600 -0.414 0.000 1.051 440 K CA 0.834 56.753 56.287 -0.614 0.000 0.952 440 K CB 0.102 31.728 32.500 -1.455 0.000 0.736 440 K HN 0.405 nan 8.250 nan 0.000 0.453 441 E N 0.818 120.792 120.200 -0.377 0.000 2.489 441 E HA 0.088 4.438 4.350 0.000 0.000 0.232 441 E C -0.174 176.264 176.600 -0.271 0.000 0.990 441 E CA -0.182 56.070 56.400 -0.247 0.000 0.768 441 E CB 1.117 30.673 29.700 -0.240 0.000 1.270 441 E HN 0.029 nan 8.360 nan 0.000 0.423 442 S N -0.048 115.538 115.700 -0.191 0.000 2.605 442 S HA -0.075 4.395 4.470 0.000 0.000 0.217 442 S C 1.671 176.175 174.600 -0.160 0.000 0.958 442 S CA 0.028 58.119 58.200 -0.181 0.000 0.919 442 S CB -0.008 63.116 63.200 -0.127 0.000 0.780 442 S HN 0.336 nan 8.310 nan 0.000 0.507 443 S N 1.131 116.738 115.700 -0.155 0.000 2.561 443 S HA 0.135 4.605 4.470 0.000 0.000 0.225 443 S C 0.720 175.229 174.600 -0.152 0.000 0.977 443 S CA 0.149 58.281 58.200 -0.113 0.000 0.926 443 S CB -0.815 62.347 63.200 -0.062 0.000 0.769 443 S HN 0.732 nan 8.310 nan 0.000 0.533 444 V N -2.113 117.615 119.914 -0.309 0.000 3.019 444 V HA 0.612 4.732 4.120 0.000 0.000 0.317 444 V C 0.776 176.620 176.094 -0.416 0.000 1.094 444 V CA -1.064 60.968 62.300 -0.446 0.000 1.000 444 V CB 1.228 32.434 31.823 -1.029 0.000 1.060 444 V HN 0.078 nan 8.190 nan 0.000 0.443 445 L N 1.865 122.918 121.223 -0.283 0.000 2.592 445 L HA 0.338 4.678 4.340 0.000 0.000 0.227 445 L C 0.517 177.367 176.870 -0.033 0.000 1.127 445 L CA 0.259 55.036 54.840 -0.104 0.000 0.884 445 L CB -0.791 41.282 42.059 0.025 0.000 1.065 445 L HN 0.876 nan 8.230 nan 0.000 0.457 446 W N -1.550 119.722 121.300 -0.047 0.000 2.762 446 W HA 0.667 5.327 4.660 0.000 0.000 0.355 446 W C -0.986 175.483 176.519 -0.083 0.000 1.124 446 W CA -0.824 56.488 57.345 -0.055 0.000 1.141 446 W CB 0.751 30.176 29.460 -0.058 0.000 1.432 446 W HN -0.296 nan 8.180 nan 0.000 0.586 447 T N 1.593 116.380 114.554 0.387 0.000 2.879 447 T HA 0.431 4.781 4.350 0.000 0.000 0.290 447 T C -0.853 174.031 174.700 0.307 0.000 0.993 447 T CA -0.215 62.047 62.100 0.270 0.000 0.975 447 T CB 2.062 70.974 68.868 0.074 0.000 0.981 447 T HN 0.523 nan 8.240 nan 0.000 0.439 448 S N 2.201 118.093 115.700 0.320 0.000 2.973 448 S HA 0.829 5.299 4.470 0.000 0.000 0.317 448 S C -1.647 173.016 174.600 0.104 0.000 1.196 448 S CA -0.767 57.501 58.200 0.112 0.000 0.894 448 S CB 1.290 64.436 63.200 -0.090 0.000 1.292 448 S HN 1.005 nan 8.310 nan 0.000 0.614 449 N N -0.827 117.904 118.700 0.052 0.000 2.823 449 N HA 0.600 5.340 4.740 0.000 0.000 0.251 449 N C -1.100 174.452 175.510 0.070 0.000 1.392 449 N CA -0.487 52.612 53.050 0.082 0.000 0.864 449 N CB 1.534 40.072 38.487 0.085 0.000 1.481 449 N HN 0.639 nan 8.380 nan 0.000 0.508 450 S N -0.165 115.598 115.700 0.105 0.000 2.798 450 S HA 0.751 5.221 4.470 0.000 0.000 0.312 450 S C -0.697 173.979 174.600 0.126 0.000 1.122 450 S CA -0.850 57.414 58.200 0.107 0.000 0.949 450 S CB 0.731 63.995 63.200 0.106 0.000 1.235 450 S HN 0.568 nan 8.310 nan 0.000 0.552 451 I N 0.656 121.296 120.570 0.117 0.000 2.545 451 I HA 0.642 4.812 4.170 0.000 0.000 0.292 451 I C -1.125 175.031 176.117 0.065 0.000 1.040 451 I CA -1.059 60.300 61.300 0.098 0.000 1.068 451 I CB 2.085 40.117 38.000 0.053 0.000 1.251 451 I HN 0.515 nan 8.210 nan 0.000 0.424 452 V N 5.133 125.077 119.914 0.051 0.000 2.735 452 V HA 0.929 5.049 4.120 0.000 0.000 0.310 452 V C -0.950 175.077 176.094 -0.112 0.000 1.061 452 V CA -0.198 62.074 62.300 -0.047 0.000 0.913 452 V CB 1.889 33.697 31.823 -0.025 0.000 1.005 452 V HN 0.860 nan 8.190 nan 0.000 0.428 453 A N 6.119 128.807 122.820 -0.220 0.000 2.449 453 A HA 0.958 5.278 4.320 0.000 0.000 0.302 453 A C -1.795 175.527 177.584 -0.438 0.000 1.048 453 A CA -0.528 51.364 52.037 -0.242 0.000 0.708 453 A CB 1.671 20.673 19.000 0.003 0.000 1.274 453 A HN 0.826 nan 8.150 nan 0.000 0.410 454 L N 0.385 121.195 121.223 -0.688 0.000 2.376 454 L HA 0.758 5.098 4.340 0.000 0.000 0.258 454 L C -0.529 176.043 176.870 -0.496 0.000 1.013 454 L CA -0.177 54.278 54.840 -0.642 0.000 0.822 454 L CB 2.206 43.897 42.059 -0.614 0.000 1.388 454 L HN 0.817 nan 8.230 nan 0.000 0.413 455 c N -0.246 118.076 118.600 -0.463 0.000 2.971 455 c HA 0.812 5.382 4.570 0.000 0.000 0.310 455 c C 0.646 174.615 174.090 -0.203 0.000 1.285 455 c CA -1.080 55.094 56.329 -0.259 0.000 1.593 455 c CB 1.698 44.010 42.510 -0.331 0.000 2.076 455 c HN 0.950 nan 8.230 nan 0.000 0.472 456 G N 1.120 109.688 108.800 -0.386 0.000 2.491 456 G HA2 0.435 4.395 3.960 0.000 0.000 0.238 456 G HA3 0.435 4.395 3.960 0.000 0.000 0.238 456 G C -0.259 174.442 174.900 -0.331 0.000 1.277 456 G CA 0.330 44.954 45.100 -0.793 0.000 0.851 456 G HN 0.853 nan 8.290 nan 0.000 0.573 457 S N 0.072 115.551 115.700 -0.369 0.000 2.542 457 S HA 0.402 4.872 4.470 0.000 0.000 0.293 457 S C 0.996 175.479 174.600 -0.195 0.000 1.089 457 S CA -0.865 57.234 58.200 -0.168 0.000 0.961 457 S CB 1.649 64.815 63.200 -0.056 0.000 1.062 457 S HN 0.558 nan 8.310 nan 0.000 0.483 458 K N 1.308 121.636 120.400 -0.120 0.000 2.296 458 K HA 0.115 4.435 4.320 0.000 0.000 0.200 458 K C 0.369 176.942 176.600 -0.045 0.000 1.048 458 K CA 0.461 56.701 56.287 -0.078 0.000 0.966 458 K CB 0.077 32.542 32.500 -0.059 0.000 0.754 458 K HN 0.392 nan 8.250 nan 0.000 0.466 459 K N 1.353 121.727 120.400 -0.044 0.000 2.120 459 K HA 0.131 4.451 4.320 0.000 0.000 0.245 459 K C 0.285 176.885 176.600 -0.000 0.000 1.024 459 K CA -0.170 56.105 56.287 -0.019 0.000 0.906 459 K CB 0.454 32.942 32.500 -0.020 0.000 1.051 459 K HN -0.110 nan 8.250 nan 0.000 0.491 460 R N 2.029 122.541 120.500 0.020 0.000 2.391 460 R HA 0.318 4.658 4.340 0.000 0.000 0.310 460 R C -0.033 176.297 176.300 0.050 0.000 1.174 460 R CA -0.285 55.843 56.100 0.047 0.000 1.118 460 R CB -0.615 29.716 30.300 0.051 0.000 1.134 460 R HN 0.420 nan 8.270 nan 0.000 0.524 461 L N 0.928 122.190 121.223 0.065 0.000 2.357 461 L HA 0.465 4.805 4.340 0.000 0.000 0.273 461 L C 1.347 178.277 176.870 0.100 0.000 1.080 461 L CA -0.836 54.049 54.840 0.075 0.000 0.803 461 L CB 1.257 43.372 42.059 0.094 0.000 1.174 461 L HN 0.507 nan 8.230 nan 0.000 0.443 462 G N 1.073 109.917 108.800 0.073 0.000 2.636 462 G HA2 0.396 4.356 3.960 0.000 0.000 0.246 462 G HA3 0.396 4.356 3.960 0.000 0.000 0.246 462 G C -0.237 174.734 174.900 0.119 0.000 1.216 462 G CA -0.134 45.010 45.100 0.073 0.000 0.854 462 G HN 0.687 nan 8.290 nan 0.000 0.572 463 S N -0.160 115.625 115.700 0.141 0.000 2.627 463 S HA 0.829 5.300 4.470 0.000 0.000 0.283 463 S C -1.058 173.685 174.600 0.238 0.000 1.127 463 S CA -0.813 57.533 58.200 0.243 0.000 0.863 463 S CB 2.144 65.533 63.200 0.315 0.000 1.121 463 S HN 1.360 nan 8.310 nan 0.000 0.479 464 W N -0.116 121.173 121.300 -0.018 0.000 3.039 464 W HA 0.773 5.433 4.660 0.000 0.000 0.354 464 W C -0.814 175.535 176.519 -0.284 0.000 1.206 464 W CA -1.449 55.794 57.345 -0.169 0.000 1.134 464 W CB 0.570 29.871 29.460 -0.264 0.000 1.493 464 W HN 0.785 nan 8.180 nan 0.000 0.591 465 S N 0.316 115.920 115.700 -0.159 0.000 2.505 465 S HA 0.303 4.773 4.470 0.000 0.000 0.276 465 S C -1.054 173.197 174.600 -0.582 0.000 1.274 465 S CA -0.240 57.880 58.200 -0.134 0.000 1.053 465 S CB -0.084 63.195 63.200 0.130 0.000 0.919 465 S HN 0.380 nan 8.310 nan 0.000 0.490 466 W N 5.497 126.730 121.300 -0.110 0.000 2.220 466 W HA 0.273 4.933 4.660 0.000 0.000 0.380 466 W C 0.632 177.052 176.519 -0.166 0.000 0.682 466 W CA -0.908 56.305 57.345 -0.219 0.000 2.400 466 W CB -0.414 29.020 29.460 -0.042 0.000 1.825 466 W HN 0.801 nan 8.180 nan 0.000 0.687 467 H N -2.526 116.572 119.070 0.046 0.000 2.660 467 H HA 0.082 4.638 4.556 0.000 0.000 0.374 467 H C 1.333 176.712 175.328 0.086 0.000 1.291 467 H CA 0.187 56.273 56.048 0.064 0.000 1.437 467 H CB 0.840 30.597 29.762 -0.008 0.000 1.509 467 H HN 0.110 nan 8.280 nan 0.000 0.614 468 D N 0.084 120.622 120.400 0.231 0.000 2.104 468 D HA -0.117 4.523 4.640 0.000 0.000 0.194 468 D C 1.804 178.198 176.300 0.157 0.000 0.994 468 D CA 2.852 56.962 54.000 0.183 0.000 0.830 468 D CB -0.476 40.450 40.800 0.210 0.000 0.959 468 D HN 0.983 nan 8.370 nan 0.000 0.452 469 G N -0.989 107.940 108.800 0.216 0.000 2.176 469 G HA2 -0.146 3.814 3.960 0.000 0.000 0.232 469 G HA3 -0.146 3.814 3.960 0.000 0.000 0.232 469 G C 0.378 175.385 174.900 0.179 0.000 0.986 469 G CA 0.439 45.648 45.100 0.181 0.000 0.643 469 G HN 0.771 nan 8.290 nan 0.000 0.522 470 A N 0.255 123.203 122.820 0.215 0.000 2.340 470 A HA 0.633 4.953 4.320 0.000 0.000 0.268 470 A C 0.328 178.045 177.584 0.222 0.000 1.100 470 A CA -0.140 52.063 52.037 0.277 0.000 0.803 470 A CB 0.410 19.645 19.000 0.391 0.000 1.043 470 A HN 0.295 nan 8.150 nan 0.000 0.488 471 E N 2.074 122.381 120.200 0.179 0.000 2.081 471 E HA 0.151 4.501 4.350 0.000 0.000 0.281 471 E C 0.301 176.984 176.600 0.138 0.000 0.986 471 E CA -0.443 55.934 56.400 -0.039 0.000 0.796 471 E CB 1.420 30.790 29.700 -0.550 0.000 1.085 471 E HN 0.614 nan 8.360 nan 0.000 0.398 472 I N 3.566 124.233 120.570 0.162 0.000 2.423 472 I HA -0.269 3.901 4.170 0.000 0.000 0.254 472 I C 1.703 177.966 176.117 0.243 0.000 1.151 472 I CA 0.961 62.411 61.300 0.249 0.000 1.421 472 I CB 0.065 38.121 38.000 0.094 0.000 1.079 472 I HN 0.555 nan 8.210 nan 0.000 0.431 473 I N -0.477 120.135 120.570 0.069 0.000 2.361 473 I HA -0.319 3.852 4.170 0.000 0.000 0.251 473 I C 2.237 178.455 176.117 0.170 0.000 1.133 473 I CA 1.586 62.922 61.300 0.059 0.000 1.413 473 I CB -1.555 36.422 38.000 -0.038 0.000 1.073 473 I HN 0.341 nan 8.210 nan 0.000 0.424 474 Y N -0.686 119.685 120.300 0.117 0.000 2.403 474 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 474 Y C 2.070 177.914 175.900 -0.094 0.000 1.143 474 Y CA 0.417 58.501 58.100 -0.028 0.000 1.257 474 Y CB -0.240 38.141 38.460 -0.132 0.000 0.984 474 Y HN 0.019 nan 8.280 nan 0.000 0.550 475 F N -0.052 120.061 119.950 0.272 0.000 2.727 475 F HA 0.094 4.621 4.527 0.000 0.000 0.302 475 F C 0.880 176.788 175.800 0.181 0.000 1.097 475 F CA -0.069 58.090 58.000 0.266 0.000 1.330 475 F CB 0.074 39.321 39.000 0.412 0.000 1.084 475 F HN -0.037 nan 8.300 nan 0.000 0.578 476 E N 0.000 120.359 120.200 0.265 0.000 2.725 476 E HA 0.000 4.350 4.350 0.000 0.000 0.291 476 E CA 0.000 56.495 56.400 0.159 0.000 0.976 476 E CB 0.000 29.766 29.700 0.110 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440