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 1f8e_1_A DATA FIRST_RESID 69 DATA SEQUENCE YXXXXXXXXX XXXRDFNNLT KGLcTINSWH IYGKDNAVRI GEDSDVLVTR DATA SEQUENCE EPYVScDPDE cRFYALSQGT TIRGKHSNGT IHDRSQYRAL ISWPLSSPPT DATA SEQUENCE VNSRVEcIGW SSTScHDGKT RMSIcISGPN NNASAVIWYN RRPVTEINTW DATA SEQUENCE ARNILRTQES EcVcHNGVcP VVFTDGSATG PAETRIYYFK EGKILKWEPL DATA SEQUENCE AGTAKHIEEc ScYGERAEIT cTcRDNWQGS NRPVIRIDPV AMTHTSQYIc DATA SEQUENCE SPVLTDNPRP NDPTVXGKcN DPYPGNNNNG VKGFSYLDGV NTWLGRTISI DATA SEQUENCE ASRSGYEMLK VPNALTDDKS KPTQXGQTIV LNTDWSGYSG SFMWAEGEcY DATA SEQUENCE RAcFYVELIR GRPKEDKVWW TSNSIVSMcS STEFLGQWDW PDGAKIEYFL 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 69 Y HA 0.000 nan 4.550 nan 0.000 0.201 69 Y C 0.000 175.858 175.900 -0.071 0.000 1.272 69 Y CA 0.000 58.055 58.100 -0.075 0.000 1.940 69 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 83 D N -0.104 120.292 120.400 -0.008 0.000 2.350 83 D HA 0.417 5.058 4.640 0.002 0.000 0.238 83 D C -0.592 175.735 176.300 0.045 0.000 0.989 83 D CA -0.424 53.548 54.000 -0.045 0.000 0.921 83 D CB 1.179 42.003 40.800 0.040 0.000 1.297 83 D HN -0.005 nan 8.370 nan 0.000 0.490 84 F N 1.128 121.161 119.950 0.138 0.000 2.518 84 F HA 0.028 4.557 4.527 0.003 0.000 0.359 84 F C 1.457 177.354 175.800 0.161 0.000 1.118 84 F CA -0.375 57.722 58.000 0.162 0.000 1.287 84 F CB 0.402 39.464 39.000 0.103 0.000 1.132 84 F HN 0.161 nan 8.300 nan 0.000 0.587 85 N N 2.740 121.713 118.700 0.455 0.000 2.530 85 N HA 0.099 4.841 4.740 0.002 0.000 0.273 85 N C -1.176 174.419 175.510 0.141 0.000 1.173 85 N CA -0.196 53.023 53.050 0.283 0.000 0.967 85 N CB 0.390 39.025 38.487 0.246 0.000 1.109 85 N HN 0.408 nan 8.380 nan 0.000 0.453 86 N N 2.781 121.539 118.700 0.097 0.000 2.321 86 N HA 0.286 5.027 4.740 0.002 0.000 0.299 86 N C -0.807 174.878 175.510 0.292 0.000 1.048 86 N CA -0.475 52.620 53.050 0.075 0.000 0.836 86 N CB 1.431 39.928 38.487 0.016 0.000 1.269 86 N HN 0.461 nan 8.380 nan 0.000 0.486 87 L N 1.792 123.347 121.223 0.553 0.000 2.382 87 L HA 0.122 4.464 4.340 0.002 0.000 0.259 87 L C 1.649 178.707 176.870 0.314 0.000 1.291 87 L CA -0.070 55.023 54.840 0.422 0.000 1.176 87 L CB -0.758 41.464 42.059 0.272 0.000 1.373 87 L HN 0.668 nan 8.230 nan 0.000 0.426 88 T N -2.544 112.146 114.554 0.228 0.000 3.065 88 T HA 0.118 4.469 4.350 0.002 0.000 0.252 88 T C 0.821 175.473 174.700 -0.079 0.000 1.099 88 T CA -0.014 62.133 62.100 0.077 0.000 1.063 88 T CB 0.208 69.110 68.868 0.056 0.000 0.948 88 T HN 0.326 nan 8.240 nan 0.000 0.506 89 K N 0.666 120.870 120.400 -0.327 0.000 2.139 89 K HA 0.662 4.984 4.320 0.002 0.000 0.243 89 K C 0.411 176.809 176.600 -0.337 0.000 0.983 89 K CA -0.991 54.971 56.287 -0.542 0.000 0.890 89 K CB 1.456 33.301 32.500 -1.091 0.000 1.090 89 K HN 0.221 nan 8.250 nan 0.000 0.445 90 G N 0.529 109.205 108.800 -0.207 0.000 2.521 90 G HA2 0.455 4.416 3.960 0.002 0.000 0.323 90 G HA3 0.455 4.416 3.960 0.002 0.000 0.323 90 G C -0.466 174.422 174.900 -0.021 0.000 1.211 90 G CA -0.946 44.133 45.100 -0.035 0.000 0.979 90 G HN 0.354 nan 8.290 nan 0.000 0.490 91 L N -0.318 120.945 121.223 0.066 0.000 2.439 91 L HA 0.197 4.538 4.340 0.002 0.000 0.269 91 L C 0.480 177.324 176.870 -0.043 0.000 1.179 91 L CA -0.722 54.139 54.840 0.036 0.000 0.828 91 L CB 0.657 42.736 42.059 0.034 0.000 1.106 91 L HN 0.377 nan 8.230 nan 0.000 0.467 92 c N 0.760 119.305 118.600 -0.092 0.000 2.649 92 c HA 0.171 4.742 4.570 0.002 0.000 0.377 92 c C 0.967 174.970 174.090 -0.144 0.000 1.321 92 c CA -0.566 55.692 56.329 -0.118 0.000 2.368 92 c CB 0.349 42.772 42.510 -0.146 0.000 2.597 92 c HN 0.692 nan 8.230 nan 0.000 0.678 93 T N 2.594 117.070 114.554 -0.129 0.000 2.834 93 T HA 0.263 4.615 4.350 0.002 0.000 0.298 93 T C -0.041 174.517 174.700 -0.238 0.000 0.966 93 T CA 0.354 62.382 62.100 -0.121 0.000 1.141 93 T CB -0.112 68.710 68.868 -0.076 0.000 0.905 93 T HN 0.356 nan 8.240 nan 0.000 0.535 94 I N 4.288 124.706 120.570 -0.254 0.000 2.291 94 I HA 0.233 4.405 4.170 0.002 0.000 0.292 94 I C 1.037 176.928 176.117 -0.376 0.000 1.064 94 I CA -0.144 60.821 61.300 -0.559 0.000 1.269 94 I CB 0.399 37.876 38.000 -0.872 0.000 1.418 94 I HN 0.718 nan 8.210 nan 0.000 0.485 95 N N 3.011 121.375 118.700 -0.559 0.000 2.250 95 N HA 0.086 4.827 4.740 0.002 0.000 0.190 95 N C -0.165 174.996 175.510 -0.581 0.000 1.116 95 N CA -0.062 52.590 53.050 -0.665 0.000 0.881 95 N CB 0.555 38.266 38.487 -1.292 0.000 1.006 95 N HN 0.712 nan 8.380 nan 0.000 0.491 96 S N -1.223 114.064 115.700 -0.689 0.000 2.669 96 S HA 0.412 4.883 4.470 0.002 0.000 0.266 96 S C -2.318 171.783 174.600 -0.833 0.000 1.149 96 S CA -1.112 56.777 58.200 -0.519 0.000 0.842 96 S CB 0.855 63.977 63.200 -0.130 0.000 1.160 96 S HN 0.168 nan 8.310 nan 0.000 0.487 97 W N 1.830 123.044 121.300 -0.143 0.000 2.656 97 W HA 0.647 5.308 4.660 0.002 0.000 0.327 97 W C 0.158 176.680 176.519 0.004 0.000 1.041 97 W CA -0.398 56.874 57.345 -0.122 0.000 1.229 97 W CB 1.275 30.721 29.460 -0.022 0.000 1.397 97 W HN 0.884 nan 8.180 nan 0.000 0.479 98 H N 1.372 120.535 119.070 0.155 0.000 2.573 98 H HA 0.577 5.134 4.556 0.002 0.000 0.351 98 H C -0.584 174.804 175.328 0.099 0.000 1.163 98 H CA -1.176 54.953 56.048 0.135 0.000 1.205 98 H CB 2.016 31.820 29.762 0.070 0.000 1.605 98 H HN 0.464 nan 8.280 nan 0.000 0.525 99 I N 2.986 123.682 120.570 0.211 0.000 2.618 99 I HA -0.074 4.097 4.170 0.002 0.000 0.284 99 I C 0.055 176.267 176.117 0.159 0.000 1.146 99 I CA 0.213 61.473 61.300 -0.067 0.000 1.425 99 I CB -0.078 37.745 38.000 -0.296 0.000 1.383 99 I HN 0.692 nan 8.210 nan 0.000 0.562 100 Y N 6.517 126.743 120.300 -0.124 0.000 2.576 100 Y HA 0.558 5.110 4.550 0.002 0.000 0.282 100 Y C 0.887 176.798 175.900 0.019 0.000 1.139 100 Y CA 0.619 58.727 58.100 0.014 0.000 1.265 100 Y CB 0.429 38.881 38.460 -0.014 0.000 1.376 100 Y HN 0.540 nan 8.280 nan 0.000 0.511 101 G N 0.618 109.412 108.800 -0.009 0.000 2.704 101 G HA2 0.511 4.472 3.960 0.002 0.000 0.293 101 G HA3 0.511 4.472 3.960 0.002 0.000 0.293 101 G C -2.095 172.872 174.900 0.112 0.000 1.421 101 G CA -0.828 44.269 45.100 -0.005 0.000 0.870 101 G HN 0.014 nan 8.290 nan 0.000 0.492 102 K N 0.355 120.847 120.400 0.154 0.000 2.575 102 K HA 0.250 4.572 4.320 0.002 0.000 0.255 102 K C -0.695 176.048 176.600 0.239 0.000 0.953 102 K CA -0.552 55.837 56.287 0.170 0.000 0.840 102 K CB 1.739 34.273 32.500 0.056 0.000 1.303 102 K HN 0.556 nan 8.250 nan 0.000 0.438 103 D N 2.634 123.237 120.400 0.338 0.000 2.389 103 D HA -0.028 4.614 4.640 0.002 0.000 0.206 103 D C -0.208 176.207 176.300 0.192 0.000 1.055 103 D CA 0.117 54.300 54.000 0.305 0.000 0.856 103 D CB 0.067 41.175 40.800 0.514 0.000 0.957 103 D HN 0.629 nan 8.370 nan 0.000 0.509 104 N N 0.438 119.242 118.700 0.172 0.000 2.710 104 N HA -0.237 4.505 4.740 0.002 0.000 0.249 104 N C 1.101 176.681 175.510 0.116 0.000 1.059 104 N CA 0.738 53.873 53.050 0.141 0.000 0.720 104 N CB -1.162 37.404 38.487 0.131 0.000 0.983 104 N HN 0.469 nan 8.380 nan 0.000 0.544 105 A N -0.068 122.817 122.820 0.107 0.000 1.908 105 A HA -0.138 4.184 4.320 0.002 0.000 0.218 105 A C 2.209 179.812 177.584 0.031 0.000 1.181 105 A CA 2.063 54.126 52.037 0.044 0.000 0.627 105 A CB -0.334 18.673 19.000 0.011 0.000 0.818 105 A HN 0.222 nan 8.150 nan 0.000 0.445 106 V N -0.358 119.595 119.914 0.065 0.000 2.427 106 V HA -0.230 3.892 4.120 0.002 0.000 0.248 106 V C 2.581 178.824 176.094 0.248 0.000 1.051 106 V CA 2.090 64.448 62.300 0.098 0.000 1.048 106 V CB -0.857 31.026 31.823 0.101 0.000 0.666 106 V HN 0.504 nan 8.190 nan 0.000 0.456 107 R N -0.098 120.526 120.500 0.208 0.000 2.070 107 R HA -0.108 4.234 4.340 0.002 0.000 0.233 107 R C 2.289 178.673 176.300 0.140 0.000 1.137 107 R CA 1.931 58.155 56.100 0.206 0.000 0.945 107 R CB -0.459 29.936 30.300 0.159 0.000 0.845 107 R HN 0.417 nan 8.270 nan 0.000 0.430 108 I N -0.224 120.403 120.570 0.095 0.000 2.226 108 I HA -0.169 4.003 4.170 0.002 0.000 0.245 108 I C 2.378 178.510 176.117 0.025 0.000 1.100 108 I CA 1.463 62.791 61.300 0.047 0.000 1.374 108 I CB -0.536 37.483 38.000 0.032 0.000 1.057 108 I HN 0.341 nan 8.210 nan 0.000 0.413 109 G N -0.032 108.788 108.800 0.034 0.000 2.625 109 G HA2 -0.223 3.739 3.960 0.002 0.000 0.214 109 G HA3 -0.223 3.739 3.960 0.002 0.000 0.214 109 G C 1.517 176.453 174.900 0.059 0.000 1.132 109 G CA 0.180 45.284 45.100 0.007 0.000 0.782 109 G HN 0.336 nan 8.290 nan 0.000 0.538 110 E N 0.786 121.028 120.200 0.070 0.000 2.265 110 E HA -0.138 4.213 4.350 0.002 0.000 0.196 110 E C 0.328 176.826 176.600 -0.171 0.000 0.996 110 E CA 1.070 57.349 56.400 -0.202 0.000 0.832 110 E CB 0.081 29.535 29.700 -0.412 0.000 0.756 110 E HN 0.427 nan 8.360 nan 0.000 0.491 111 D N -0.241 120.106 120.400 -0.088 0.000 3.007 111 D HA 0.106 4.748 4.640 0.002 0.000 0.363 111 D C -1.468 174.808 176.300 -0.040 0.000 1.474 111 D CA -0.054 53.901 54.000 -0.075 0.000 0.767 111 D CB 0.168 40.912 40.800 -0.093 0.000 1.227 111 D HN 0.052 nan 8.370 nan 0.000 0.471 112 S N -1.147 114.534 115.700 -0.031 0.000 2.587 112 S HA 0.355 4.827 4.470 0.002 0.000 0.269 112 S C -1.244 173.330 174.600 -0.042 0.000 1.154 112 S CA -1.039 57.151 58.200 -0.016 0.000 0.824 112 S CB 1.198 64.392 63.200 -0.010 0.000 1.118 112 S HN -0.112 nan 8.310 nan 0.000 0.462 113 D N 1.668 122.043 120.400 -0.042 0.000 2.608 113 D HA 0.333 4.975 4.640 0.002 0.000 0.224 113 D C -0.336 175.816 176.300 -0.247 0.000 1.123 113 D CA 0.137 54.050 54.000 -0.146 0.000 1.030 113 D CB 0.191 40.881 40.800 -0.183 0.000 1.093 113 D HN 0.380 nan 8.370 nan 0.000 0.497 114 V N 2.089 121.882 119.914 -0.202 0.000 2.439 114 V HA 0.201 4.323 4.120 0.002 0.000 0.282 114 V C 0.811 176.743 176.094 -0.270 0.000 1.039 114 V CA -0.810 61.340 62.300 -0.250 0.000 0.913 114 V CB 1.500 33.205 31.823 -0.196 0.000 0.983 114 V HN 0.236 nan 8.190 nan 0.000 0.460 115 L N 4.736 125.767 121.223 -0.320 0.000 2.439 115 L HA 0.276 4.618 4.340 0.002 0.000 0.269 115 L C 0.094 176.808 176.870 -0.260 0.000 1.179 115 L CA -0.200 54.473 54.840 -0.279 0.000 0.828 115 L CB 0.918 42.799 42.059 -0.296 0.000 1.106 115 L HN 0.345 nan 8.230 nan 0.000 0.467 116 V N 1.983 121.774 119.914 -0.205 0.000 2.614 116 V HA 0.325 4.446 4.120 0.002 0.000 0.291 116 V C 0.579 176.597 176.094 -0.126 0.000 1.049 116 V CA 0.038 62.228 62.300 -0.182 0.000 1.038 116 V CB 1.152 32.899 31.823 -0.127 0.000 0.980 116 V HN 1.035 nan 8.190 nan 0.000 0.481 117 T N 3.383 117.876 114.554 -0.102 0.000 2.654 117 T HA 0.820 5.171 4.350 0.002 0.000 0.289 117 T C -0.616 174.074 174.700 -0.015 0.000 1.062 117 T CA -0.995 61.075 62.100 -0.050 0.000 1.041 117 T CB 2.505 71.341 68.868 -0.053 0.000 1.417 117 T HN 0.601 nan 8.240 nan 0.000 0.510 118 R N -0.709 119.797 120.500 0.010 0.000 2.829 118 R HA 0.342 4.683 4.340 0.002 0.000 0.283 118 R C -1.459 174.857 176.300 0.027 0.000 1.013 118 R CA -0.674 55.420 56.100 -0.009 0.000 0.848 118 R CB 0.925 31.193 30.300 -0.052 0.000 1.291 118 R HN 0.936 nan 8.270 nan 0.000 0.496 119 E N -0.177 120.018 120.200 -0.008 0.000 2.271 119 E HA -0.150 4.202 4.350 0.002 0.000 0.223 119 E C -2.522 174.202 176.600 0.206 0.000 1.223 119 E CA 0.693 57.172 56.400 0.131 0.000 0.704 119 E CB -1.027 28.776 29.700 0.171 0.000 1.194 119 E HN 0.263 nan 8.360 nan 0.000 0.375 120 P HA 0.357 nan 4.420 nan 0.000 0.278 120 P C -0.589 176.500 177.300 -0.351 0.000 1.266 120 P CA -0.218 62.832 63.100 -0.083 0.000 0.807 120 P CB 0.736 32.349 31.700 -0.145 0.000 1.094 121 Y N -3.058 116.765 120.300 -0.795 0.000 2.895 121 Y HA 0.676 5.227 4.550 0.002 0.000 0.339 121 Y C -1.797 173.634 175.900 -0.782 0.000 1.363 121 Y CA -1.295 56.058 58.100 -1.245 0.000 1.085 121 Y CB 0.109 38.212 38.460 -0.594 0.000 1.500 121 Y HN 0.133 nan 8.280 nan 0.000 0.442 122 V N 0.812 120.435 119.914 -0.485 0.000 2.876 122 V HA 0.817 4.938 4.120 0.002 0.000 0.312 122 V C -0.851 175.006 176.094 -0.395 0.000 1.085 122 V CA -0.461 61.488 62.300 -0.585 0.000 0.945 122 V CB 1.663 32.704 31.823 -1.303 0.000 1.017 122 V HN 0.882 nan 8.190 nan 0.000 0.428 123 S N 1.548 117.131 115.700 -0.194 0.000 2.543 123 S HA 0.596 5.067 4.470 0.002 0.000 0.273 123 S C -1.026 173.649 174.600 0.125 0.000 1.152 123 S CA -0.368 57.807 58.200 -0.042 0.000 0.910 123 S CB 1.297 64.303 63.200 -0.324 0.000 1.105 123 S HN 0.844 nan 8.310 nan 0.000 0.465 124 c N 3.032 121.773 118.600 0.236 0.000 2.391 124 c HA 0.763 5.335 4.570 0.002 0.000 0.339 124 c C -0.049 174.051 174.090 0.016 0.000 1.205 124 c CA -0.632 55.826 56.329 0.215 0.000 1.937 124 c CB 0.822 43.566 42.510 0.391 0.000 2.341 124 c HN 0.863 nan 8.230 nan 0.000 0.516 125 D N 1.220 121.469 120.400 -0.251 0.000 2.384 125 D HA 0.382 5.023 4.640 0.002 0.000 0.250 125 D C -1.780 173.919 176.300 -1.001 0.000 1.029 125 D CA -1.665 51.864 54.000 -0.785 0.000 0.990 125 D CB 0.779 41.310 40.800 -0.447 0.000 1.175 125 D HN 0.141 nan 8.370 nan 0.000 0.532 126 P HA -0.065 nan 4.420 nan 0.000 0.221 126 P C 0.108 177.192 177.300 -0.361 0.000 1.145 126 P CA 1.144 63.592 63.100 -1.086 0.000 0.795 126 P CB 0.224 31.327 31.700 -0.996 0.000 0.775 127 D N -2.508 117.707 120.400 -0.309 0.000 2.503 127 D HA 0.119 4.761 4.640 0.002 0.000 0.218 127 D C 0.149 176.389 176.300 -0.099 0.000 1.183 127 D CA -0.061 53.854 54.000 -0.142 0.000 0.827 127 D CB 0.250 40.974 40.800 -0.126 0.000 1.034 127 D HN 0.175 nan 8.370 nan 0.000 0.510 128 E N -0.699 119.434 120.200 -0.111 0.000 2.388 128 E HA 0.374 4.725 4.350 0.002 0.000 0.282 128 E C -1.859 174.721 176.600 -0.033 0.000 1.026 128 E CA -0.756 55.603 56.400 -0.068 0.000 0.820 128 E CB 1.513 31.158 29.700 -0.091 0.000 1.226 128 E HN 0.048 nan 8.360 nan 0.000 0.432 129 c N 2.782 121.382 118.600 0.000 0.000 2.417 129 c HA 0.716 5.288 4.570 0.002 0.000 0.324 129 c C -0.185 173.860 174.090 -0.075 0.000 1.240 129 c CA -0.540 55.819 56.329 0.051 0.000 1.632 129 c CB 0.609 43.243 42.510 0.207 0.000 2.241 129 c HN 0.649 nan 8.230 nan 0.000 0.499 130 R N 1.109 121.570 120.500 -0.064 0.000 2.867 130 R HA 0.670 5.012 4.340 0.002 0.000 0.268 130 R C -1.273 174.885 176.300 -0.237 0.000 1.014 130 R CA -0.653 55.284 56.100 -0.272 0.000 0.946 130 R CB 1.291 31.372 30.300 -0.365 0.000 1.208 130 R HN 0.435 nan 8.270 nan 0.000 0.477 131 F N 0.977 120.383 119.950 -0.907 0.000 2.379 131 F HA 0.417 4.945 4.527 0.003 0.000 0.332 131 F C -0.124 174.747 175.800 -1.548 0.000 1.096 131 F CA -0.846 56.426 58.000 -1.213 0.000 1.105 131 F CB 0.648 38.635 39.000 -1.688 0.000 1.189 131 F HN 0.300 nan 8.300 nan 0.000 0.515 132 Y N 0.008 119.649 120.300 -1.099 0.000 2.545 132 Y HA 0.733 5.285 4.550 0.002 0.000 0.348 132 Y C -0.134 175.393 175.900 -0.622 0.000 1.002 132 Y CA -1.104 56.441 58.100 -0.925 0.000 1.039 132 Y CB 2.061 39.675 38.460 -1.410 0.000 1.271 132 Y HN 0.701 nan 8.280 nan 0.000 0.467 133 A N 1.007 123.803 122.820 -0.040 0.000 2.515 133 A HA 0.646 4.967 4.320 0.002 0.000 0.292 133 A C -2.397 175.267 177.584 0.133 0.000 1.065 133 A CA -0.891 51.214 52.037 0.113 0.000 0.641 133 A CB 0.835 20.004 19.000 0.281 0.000 1.306 133 A HN 0.630 nan 8.150 nan 0.000 0.441 134 L N 2.022 123.320 121.223 0.124 0.000 2.259 134 L HA 0.460 4.801 4.340 0.002 0.000 0.288 134 L C 0.914 177.820 176.870 0.060 0.000 1.051 134 L CA -0.372 54.529 54.840 0.103 0.000 0.824 134 L CB 1.332 43.471 42.059 0.134 0.000 1.206 134 L HN 0.777 nan 8.230 nan 0.000 0.429 135 S N 1.996 117.713 115.700 0.027 0.000 2.584 135 S HA 0.080 4.551 4.470 0.002 0.000 0.270 135 S C 0.748 175.362 174.600 0.022 0.000 1.346 135 S CA -0.191 57.999 58.200 -0.017 0.000 1.018 135 S CB 0.856 64.026 63.200 -0.050 0.000 0.899 135 S HN 0.632 nan 8.310 nan 0.000 0.542 136 Q N 1.346 121.152 119.800 0.011 0.000 2.219 136 Q HA 0.199 4.540 4.340 0.002 0.000 0.209 136 Q C 0.994 177.037 176.000 0.072 0.000 0.854 136 Q CA 0.567 56.408 55.803 0.062 0.000 0.960 136 Q CB 0.585 29.356 28.738 0.055 0.000 1.116 136 Q HN 1.161 nan 8.270 nan 0.000 0.500 137 G N 2.037 110.849 108.800 0.019 0.000 2.295 137 G HA2 -0.252 3.710 3.960 0.002 0.000 0.287 137 G HA3 -0.252 3.710 3.960 0.002 0.000 0.287 137 G C 0.031 174.894 174.900 -0.063 0.000 1.055 137 G CA 1.084 46.182 45.100 -0.004 0.000 0.922 137 G HN 0.349 nan 8.290 nan 0.000 0.503 138 T N -1.417 113.094 114.554 -0.072 0.000 2.827 138 T HA 0.669 5.020 4.350 0.002 0.000 0.328 138 T C 0.318 174.958 174.700 -0.100 0.000 1.598 138 T CA 0.850 62.909 62.100 -0.069 0.000 1.043 138 T CB 0.962 69.832 68.868 0.004 0.000 1.447 138 T HN 1.330 nan 8.240 nan 0.000 0.491 139 T N 1.381 115.875 114.554 -0.100 0.000 2.816 139 T HA 0.513 4.865 4.350 0.002 0.000 0.282 139 T C 1.926 176.530 174.700 -0.160 0.000 0.993 139 T CA -0.682 61.331 62.100 -0.144 0.000 0.994 139 T CB 0.400 69.192 68.868 -0.125 0.000 1.025 139 T HN 0.551 nan 8.240 nan 0.000 0.529 140 I N -0.119 120.308 120.570 -0.238 0.000 2.252 140 I HA -0.064 4.108 4.170 0.002 0.000 0.245 140 I C 2.764 178.726 176.117 -0.259 0.000 1.102 140 I CA 0.764 61.815 61.300 -0.416 0.000 1.385 140 I CB -0.375 37.275 38.000 -0.583 0.000 1.064 140 I HN 0.449 nan 8.210 nan 0.000 0.414 141 R N 1.542 121.994 120.500 -0.079 0.000 2.276 141 R HA 0.126 4.467 4.340 0.002 0.000 0.203 141 R C 0.959 177.277 176.300 0.030 0.000 1.017 141 R CA 0.165 56.286 56.100 0.035 0.000 1.010 141 R CB -0.785 29.536 30.300 0.034 0.000 0.900 141 R HN 0.330 nan 8.270 nan 0.000 0.469 142 G N 0.539 109.337 108.800 -0.004 0.000 2.544 142 G HA2 -0.013 3.948 3.960 0.002 0.000 0.242 142 G HA3 -0.013 3.948 3.960 0.002 0.000 0.242 142 G C 0.549 175.460 174.900 0.019 0.000 1.247 142 G CA -0.422 44.689 45.100 0.018 0.000 0.840 142 G HN 0.102 nan 8.290 nan 0.000 0.578 143 K N -0.078 120.297 120.400 -0.041 0.000 2.209 143 K HA -0.088 4.233 4.320 0.002 0.000 0.204 143 K C 1.637 178.130 176.600 -0.177 0.000 1.048 143 K CA 0.884 57.096 56.287 -0.124 0.000 0.940 143 K CB -0.032 32.335 32.500 -0.221 0.000 0.729 143 K HN 0.582 nan 8.250 nan 0.000 0.451 144 H N -0.032 119.021 119.070 -0.028 0.000 2.563 144 H HA 0.003 4.561 4.556 0.003 0.000 0.272 144 H C 1.990 177.320 175.328 0.003 0.000 1.005 144 H CA 1.047 57.071 56.048 -0.039 0.000 1.171 144 H CB 0.138 29.849 29.762 -0.085 0.000 1.351 144 H HN 0.249 nan 8.280 nan 0.000 0.602 145 S N 0.336 116.101 115.700 0.108 0.000 2.481 145 S HA -0.118 4.353 4.470 0.002 0.000 0.231 145 S C 1.108 175.841 174.600 0.221 0.000 0.996 145 S CA -0.118 58.161 58.200 0.133 0.000 0.942 145 S CB -0.243 63.002 63.200 0.076 0.000 0.768 145 S HN 0.191 nan 8.310 nan 0.000 0.520 146 N N 2.156 120.957 118.700 0.169 0.000 2.434 146 N HA 0.318 5.060 4.740 0.002 0.000 0.268 146 N C 1.017 176.615 175.510 0.148 0.000 1.256 146 N CA 1.296 54.444 53.050 0.163 0.000 0.914 146 N CB 0.056 38.511 38.487 -0.053 0.000 1.088 146 N HN 0.536 nan 8.380 nan 0.000 0.478 147 G N 2.116 111.033 108.800 0.195 0.000 2.179 147 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 147 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 147 G C 0.727 175.688 174.900 0.102 0.000 0.990 147 G CA 0.463 45.658 45.100 0.158 0.000 0.646 147 G HN 0.730 nan 8.290 nan 0.000 0.517 148 T N -0.769 113.857 114.554 0.120 0.000 3.228 148 T HA 0.264 4.615 4.350 0.002 0.000 0.261 148 T C 2.071 176.776 174.700 0.008 0.000 1.171 148 T CA 0.851 63.008 62.100 0.096 0.000 1.056 148 T CB 0.100 69.040 68.868 0.120 0.000 0.938 148 T HN 0.610 nan 8.240 nan 0.000 0.539 149 I N 0.537 121.034 120.570 -0.121 0.000 2.676 149 I HA -0.039 4.133 4.170 0.002 0.000 0.259 149 I C 0.457 176.452 176.117 -0.203 0.000 1.194 149 I CA 0.367 61.554 61.300 -0.188 0.000 1.473 149 I CB -0.094 37.747 38.000 -0.265 0.000 1.096 149 I HN 0.280 nan 8.210 nan 0.000 0.443 150 H N 2.046 121.128 119.070 0.021 0.000 2.848 150 H HA 0.006 4.564 4.556 0.002 0.000 0.341 150 H C 0.485 175.801 175.328 -0.020 0.000 1.060 150 H CA 0.202 56.246 56.048 -0.006 0.000 1.444 150 H CB 0.760 30.525 29.762 0.005 0.000 1.446 150 H HN 0.286 nan 8.280 nan 0.000 0.583 151 D N 2.482 122.920 120.400 0.063 0.000 2.183 151 D HA -0.033 4.609 4.640 0.002 0.000 0.205 151 D C 0.249 176.505 176.300 -0.074 0.000 0.962 151 D CA 1.063 55.054 54.000 -0.014 0.000 0.849 151 D CB 0.629 41.392 40.800 -0.061 0.000 0.978 151 D HN 0.422 nan 8.370 nan 0.000 0.488 152 R N 0.522 120.892 120.500 -0.216 0.000 2.435 152 R HA 0.409 4.750 4.340 0.002 0.000 0.308 152 R C -0.543 175.620 176.300 -0.229 0.000 0.975 152 R CA -0.304 55.526 56.100 -0.450 0.000 0.867 152 R CB 1.993 31.565 30.300 -1.213 0.000 1.171 152 R HN -0.024 nan 8.270 nan 0.000 0.470 153 S N 1.234 116.910 115.700 -0.039 0.000 2.651 153 S HA 0.198 4.669 4.470 0.002 0.000 0.279 153 S C 0.249 174.753 174.600 -0.160 0.000 1.148 153 S CA -0.958 57.173 58.200 -0.115 0.000 0.837 153 S CB 2.029 65.201 63.200 -0.047 0.000 1.138 153 S HN 0.488 nan 8.310 nan 0.000 0.478 154 Q N -0.286 119.177 119.800 -0.562 0.000 2.482 154 Q HA 0.223 4.564 4.340 0.002 0.000 0.209 154 Q C -0.019 175.667 176.000 -0.523 0.000 0.961 154 Q CA 1.018 56.517 55.803 -0.506 0.000 0.945 154 Q CB -0.491 27.926 28.738 -0.534 0.000 1.012 154 Q HN 0.808 nan 8.270 nan 0.000 0.515 155 Y N -0.723 119.615 120.300 0.063 0.000 2.485 155 Y HA 0.263 4.814 4.550 0.002 0.000 0.260 155 Y C 0.424 176.341 175.900 0.029 0.000 1.173 155 Y CA -0.624 57.490 58.100 0.024 0.000 1.252 155 Y CB 0.392 38.852 38.460 -0.000 0.000 1.123 155 Y HN -0.129 nan 8.280 nan 0.000 0.524 156 R N 1.428 121.986 120.500 0.096 0.000 2.500 156 R HA 0.793 5.135 4.340 0.002 0.000 0.277 156 R C -0.579 175.751 176.300 0.050 0.000 1.026 156 R CA -0.492 55.667 56.100 0.098 0.000 1.058 156 R CB 1.353 31.747 30.300 0.157 0.000 1.078 156 R HN 0.149 nan 8.270 nan 0.000 0.509 157 A N 1.618 124.457 122.820 0.032 0.000 2.605 157 A HA 0.337 4.659 4.320 0.002 0.000 0.294 157 A C -1.694 175.888 177.584 -0.004 0.000 1.062 157 A CA -0.781 51.248 52.037 -0.013 0.000 0.682 157 A CB 1.367 20.343 19.000 -0.040 0.000 1.278 157 A HN 0.537 nan 8.150 nan 0.000 0.410 158 L N 2.889 124.096 121.223 -0.026 0.000 2.313 158 L HA 0.715 5.056 4.340 0.002 0.000 0.282 158 L C -0.268 176.587 176.870 -0.026 0.000 1.092 158 L CA 0.148 54.995 54.840 0.012 0.000 0.831 158 L CB -0.053 42.022 42.059 0.026 0.000 1.159 158 L HN 0.584 nan 8.230 nan 0.000 0.442 159 I N 2.012 122.588 120.570 0.010 0.000 2.846 159 I HA 0.880 5.051 4.170 0.002 0.000 0.307 159 I C -0.361 175.723 176.117 -0.055 0.000 1.053 159 I CA -0.615 60.680 61.300 -0.008 0.000 1.050 159 I CB 2.173 40.191 38.000 0.029 0.000 1.239 159 I HN 0.663 nan 8.210 nan 0.000 0.439 160 S N 2.488 118.080 115.700 -0.179 0.000 2.599 160 S HA 0.879 5.351 4.470 0.002 0.000 0.287 160 S C -1.354 173.190 174.600 -0.094 0.000 1.105 160 S CA -0.580 57.282 58.200 -0.564 0.000 0.899 160 S CB 1.609 64.055 63.200 -1.257 0.000 1.100 160 S HN 1.066 nan 8.310 nan 0.000 0.482 161 W N -1.098 119.966 121.300 -0.393 0.000 3.005 161 W HA 0.715 5.377 4.660 0.003 0.000 0.343 161 W C -3.594 172.763 176.519 -0.271 0.000 1.243 161 W CA -2.204 54.984 57.345 -0.263 0.000 1.186 161 W CB -0.350 28.996 29.460 -0.190 0.000 1.453 161 W HN 0.511 nan 8.180 nan 0.000 0.575 162 P HA 0.005 nan 4.420 nan 0.000 0.265 162 P C -0.096 176.930 177.300 -0.458 0.000 1.193 162 P CA 0.088 63.049 63.100 -0.231 0.000 0.765 162 P CB 0.439 32.073 31.700 -0.109 0.000 0.823 163 L N 3.873 124.738 121.223 -0.597 0.000 2.640 163 L HA -0.128 4.213 4.340 0.002 0.000 0.280 163 L C 0.790 177.158 176.870 -0.837 0.000 1.229 163 L CA 1.522 55.789 54.840 -0.956 0.000 0.919 163 L CB -0.896 40.793 42.059 -0.617 0.000 1.168 163 L HN 0.556 nan 8.230 nan 0.000 0.496 164 S N 1.131 116.070 115.700 -1.269 0.000 2.929 164 S HA -0.210 4.262 4.470 0.002 0.000 0.271 164 S C 0.719 175.255 174.600 -0.107 0.000 1.295 164 S CA 1.238 59.165 58.200 -0.456 0.000 1.277 164 S CB -1.276 61.760 63.200 -0.273 0.000 1.557 164 S HN 0.783 nan 8.310 nan 0.000 0.666 165 S N 2.226 117.882 115.700 -0.072 0.000 2.652 165 S HA 0.582 5.053 4.470 0.002 0.000 0.270 165 S C -2.190 172.580 174.600 0.284 0.000 1.243 165 S CA -1.023 57.235 58.200 0.096 0.000 0.999 165 S CB 0.999 64.259 63.200 0.101 0.000 0.973 165 S HN 0.235 nan 8.310 nan 0.000 0.544 166 P HA 0.356 nan 4.420 nan 0.000 0.281 166 P C -2.892 174.035 177.300 -0.623 0.000 1.264 166 P CA -2.423 60.636 63.100 -0.070 0.000 0.824 166 P CB -0.111 31.539 31.700 -0.083 0.000 1.092 167 P HA 0.080 nan 4.420 nan 0.000 0.273 167 P C -0.083 176.764 177.300 -0.753 0.000 1.428 167 P CA 0.275 62.402 63.100 -1.623 0.000 0.995 167 P CB -0.437 30.000 31.700 -2.106 0.000 1.286 168 T N -1.068 113.168 114.554 -0.531 0.000 2.944 168 T HA 0.209 4.561 4.350 0.002 0.000 0.284 168 T C 1.080 175.520 174.700 -0.432 0.000 1.010 168 T CA -0.728 61.129 62.100 -0.405 0.000 1.025 168 T CB 0.584 69.289 68.868 -0.272 0.000 1.079 168 T HN -0.037 nan 8.240 nan 0.000 0.516 169 V N 2.828 122.383 119.914 -0.598 0.000 3.494 169 V HA -0.119 4.002 4.120 0.002 0.000 0.272 169 V C 2.148 177.955 176.094 -0.478 0.000 1.233 169 V CA 1.261 63.192 62.300 -0.615 0.000 1.205 169 V CB -2.845 28.468 31.823 -0.851 0.000 0.958 169 V HN 1.071 nan 8.190 nan 0.000 0.495 170 N N -0.481 118.213 118.700 -0.010 0.000 2.575 170 N HA -0.237 4.504 4.740 0.002 0.000 0.218 170 N C 0.463 175.963 175.510 -0.016 0.000 1.033 170 N CA 0.804 53.852 53.050 -0.003 0.000 0.972 170 N CB -0.299 38.191 38.487 0.006 0.000 1.012 170 N HN 0.496 nan 8.380 nan 0.000 0.501 171 S N 0.331 115.986 115.700 -0.076 0.000 2.475 171 S HA 0.185 4.657 4.470 0.002 0.000 0.281 171 S C -0.124 174.446 174.600 -0.050 0.000 1.198 171 S CA -0.889 57.278 58.200 -0.055 0.000 1.063 171 S CB 1.523 64.625 63.200 -0.164 0.000 0.972 171 S HN 0.286 nan 8.310 nan 0.000 0.486 172 R N 3.255 123.730 120.500 -0.042 0.000 2.255 172 R HA 0.394 4.736 4.340 0.002 0.000 0.326 172 R C -1.194 175.046 176.300 -0.100 0.000 0.986 172 R CA -0.423 55.632 56.100 -0.075 0.000 0.847 172 R CB 0.617 30.864 30.300 -0.088 0.000 1.111 172 R HN 0.438 nan 8.270 nan 0.000 0.452 173 V N 5.518 125.367 119.914 -0.109 0.000 2.455 173 V HA 0.040 4.162 4.120 0.002 0.000 0.273 173 V C 0.958 176.924 176.094 -0.214 0.000 1.045 173 V CA 0.022 62.237 62.300 -0.142 0.000 0.976 173 V CB 1.413 33.157 31.823 -0.133 0.000 0.993 173 V HN 0.842 nan 8.190 nan 0.000 0.475 174 E N 2.835 122.893 120.200 -0.236 0.000 2.190 174 E HA 0.098 4.449 4.350 0.002 0.000 0.191 174 E C 0.445 176.635 176.600 -0.684 0.000 0.978 174 E CA 0.836 57.040 56.400 -0.327 0.000 0.839 174 E CB 0.379 29.989 29.700 -0.149 0.000 0.787 174 E HN 0.920 nan 8.360 nan 0.000 0.473 175 c N -1.142 117.126 118.600 -0.553 0.000 3.176 175 c HA 0.470 5.042 4.570 0.002 0.000 0.343 175 c C -1.045 172.880 174.090 -0.274 0.000 1.332 175 c CA -1.398 54.539 56.329 -0.652 0.000 1.200 175 c CB 0.452 42.459 42.510 -0.838 0.000 1.440 175 c HN 0.005 nan 8.230 nan 0.000 0.458 176 I N 2.447 122.921 120.570 -0.159 0.000 2.353 176 I HA 0.803 4.974 4.170 0.002 0.000 0.293 176 I C 0.861 176.913 176.117 -0.109 0.000 0.992 176 I CA 1.172 62.421 61.300 -0.086 0.000 1.268 176 I CB 0.526 38.507 38.000 -0.031 0.000 1.387 176 I HN 1.497 nan 8.210 nan 0.000 0.478 177 G N 6.448 115.178 108.800 -0.117 0.000 2.337 177 G HA2 0.132 4.094 3.960 0.002 0.000 0.298 177 G HA3 0.132 4.094 3.960 0.002 0.000 0.298 177 G C -0.976 173.862 174.900 -0.103 0.000 1.335 177 G CA -0.612 44.333 45.100 -0.258 0.000 0.875 177 G HN 0.627 nan 8.290 nan 0.000 0.579 178 W N -0.151 121.156 121.300 0.012 0.000 2.684 178 W HA 0.630 5.291 4.660 0.003 0.000 0.381 178 W C 0.017 176.561 176.519 0.041 0.000 0.975 178 W CA 0.045 57.402 57.345 0.021 0.000 1.789 178 W CB 0.382 29.845 29.460 0.006 0.000 1.161 178 W HN 0.868 nan 8.180 nan 0.000 0.564 179 S N 1.754 117.552 115.700 0.163 0.000 2.543 179 S HA 0.571 5.042 4.470 0.002 0.000 0.273 179 S C -0.731 173.885 174.600 0.028 0.000 1.152 179 S CA 0.009 58.312 58.200 0.171 0.000 0.910 179 S CB 1.546 64.885 63.200 0.232 0.000 1.105 179 S HN 0.263 nan 8.310 nan 0.000 0.465 180 S N 2.284 118.015 115.700 0.052 0.000 2.643 180 S HA 0.879 5.350 4.470 0.002 0.000 0.270 180 S C -0.808 173.753 174.600 -0.066 0.000 1.166 180 S CA -0.410 57.802 58.200 0.019 0.000 0.815 180 S CB 1.644 64.913 63.200 0.114 0.000 1.139 180 S HN 0.974 nan 8.310 nan 0.000 0.472 181 T N -0.131 114.379 114.554 -0.073 0.000 2.802 181 T HA 0.767 5.119 4.350 0.002 0.000 0.311 181 T C -1.757 172.920 174.700 -0.039 0.000 1.405 181 T CA -0.032 61.961 62.100 -0.179 0.000 1.016 181 T CB 1.493 70.215 68.868 -0.244 0.000 1.352 181 T HN 1.474 nan 8.240 nan 0.000 0.498 182 S N 0.314 115.983 115.700 -0.051 0.000 2.558 182 S HA 0.722 5.194 4.470 0.002 0.000 0.277 182 S C -1.477 173.109 174.600 -0.024 0.000 1.143 182 S CA -0.272 57.920 58.200 -0.015 0.000 0.865 182 S CB 0.233 63.413 63.200 -0.033 0.000 1.102 182 S HN 1.498 nan 8.310 nan 0.000 0.454 183 c N 2.719 121.344 118.600 0.041 0.000 3.284 183 c HA 0.677 5.248 4.570 0.002 0.000 0.338 183 c C -1.116 173.092 174.090 0.196 0.000 1.237 183 c CA -0.876 55.527 56.329 0.124 0.000 1.276 183 c CB 0.843 43.436 42.510 0.137 0.000 1.601 183 c HN 1.001 nan 8.230 nan 0.000 0.494 184 H N 1.512 120.704 119.070 0.202 0.000 2.458 184 H HA 0.369 4.926 4.556 0.002 0.000 0.330 184 H C -0.068 175.495 175.328 0.390 0.000 1.111 184 H CA 0.628 56.792 56.048 0.194 0.000 1.245 184 H CB 1.997 31.740 29.762 -0.031 0.000 1.456 184 H HN 0.959 nan 8.280 nan 0.000 0.488 185 D N 1.917 122.552 120.400 0.391 0.000 2.349 185 D HA 0.131 4.773 4.640 0.002 0.000 0.214 185 D C 1.434 178.174 176.300 0.734 0.000 1.063 185 D CA 0.556 54.876 54.000 0.534 0.000 0.847 185 D CB 0.513 41.582 40.800 0.449 0.000 0.933 185 D HN 0.850 nan 8.370 nan 0.000 0.513 186 G N 0.337 109.682 108.800 0.909 0.000 2.313 186 G HA2 -0.311 3.650 3.960 0.002 0.000 0.215 186 G HA3 -0.311 3.650 3.960 0.002 0.000 0.215 186 G C 1.206 176.378 174.900 0.454 0.000 1.023 186 G CA 0.237 45.782 45.100 0.742 0.000 0.626 186 G HN 0.378 nan 8.290 nan 0.000 0.503 187 K N -0.632 119.965 120.400 0.328 0.000 2.172 187 K HA 0.377 4.699 4.320 0.002 0.000 0.203 187 K C 0.972 177.562 176.600 -0.018 0.000 1.040 187 K CA 1.306 57.659 56.287 0.109 0.000 0.974 187 K CB 0.498 32.990 32.500 -0.014 0.000 0.857 187 K HN 0.315 nan 8.250 nan 0.000 0.464 188 T N -0.680 113.660 114.554 -0.357 0.000 2.731 188 T HA 0.305 4.657 4.350 0.002 0.000 0.300 188 T C -1.796 172.299 174.700 -1.008 0.000 1.283 188 T CA -0.781 60.877 62.100 -0.736 0.000 1.005 188 T CB 1.695 70.220 68.868 -0.571 0.000 1.420 188 T HN 0.077 nan 8.240 nan 0.000 0.503 189 R N 1.584 121.676 120.500 -0.679 0.000 2.474 189 R HA 0.693 5.035 4.340 0.002 0.000 0.295 189 R C -0.561 175.661 176.300 -0.130 0.000 0.980 189 R CA -0.638 55.270 56.100 -0.321 0.000 0.934 189 R CB 1.142 31.394 30.300 -0.080 0.000 1.101 189 R HN 0.695 nan 8.270 nan 0.000 0.469 190 M N 3.010 122.651 119.600 0.069 0.000 2.227 190 M HA 0.351 4.832 4.480 0.002 0.000 0.335 190 M C -1.450 174.905 176.300 0.091 0.000 1.053 190 M CA -0.166 55.240 55.300 0.176 0.000 0.973 190 M CB 1.840 34.567 32.600 0.210 0.000 1.623 190 M HN 0.576 nan 8.290 nan 0.000 0.434 191 S N 5.481 121.247 115.700 0.110 0.000 2.526 191 S HA 0.723 5.195 4.470 0.002 0.000 0.293 191 S C -0.923 173.723 174.600 0.077 0.000 1.092 191 S CA -0.680 57.558 58.200 0.064 0.000 0.980 191 S CB 1.591 64.802 63.200 0.019 0.000 1.048 191 S HN 0.710 nan 8.310 nan 0.000 0.483 192 I N 1.762 122.347 120.570 0.026 0.000 2.498 192 I HA 0.479 4.651 4.170 0.002 0.000 0.290 192 I C -0.994 175.133 176.117 0.018 0.000 1.032 192 I CA -0.465 60.859 61.300 0.040 0.000 1.073 192 I CB 1.745 39.740 38.000 -0.009 0.000 1.251 192 I HN 0.498 nan 8.210 nan 0.000 0.426 193 c N 6.588 125.203 118.600 0.026 0.000 2.547 193 c HA 0.621 5.193 4.570 0.002 0.000 0.313 193 c C -0.069 173.942 174.090 -0.130 0.000 1.191 193 c CA -0.592 55.699 56.329 -0.063 0.000 1.474 193 c CB 1.394 43.850 42.510 -0.090 0.000 2.081 193 c HN 0.547 nan 8.230 nan 0.000 0.476 194 I N 3.208 123.597 120.570 -0.301 0.000 2.412 194 I HA 0.607 4.779 4.170 0.002 0.000 0.296 194 I C 0.360 175.846 176.117 -1.052 0.000 0.987 194 I CA 0.486 61.472 61.300 -0.522 0.000 1.180 194 I CB 1.677 39.372 38.000 -0.508 0.000 1.340 194 I HN 0.824 nan 8.210 nan 0.000 0.455 195 S N 3.785 118.982 115.700 -0.838 0.000 2.685 195 S HA 1.013 5.485 4.470 0.002 0.000 0.282 195 S C -0.395 174.060 174.600 -0.242 0.000 1.159 195 S CA -0.190 57.518 58.200 -0.819 0.000 0.833 195 S CB 2.128 65.108 63.200 -0.367 0.000 1.151 195 S HN 1.363 nan 8.310 nan 0.000 0.485 196 G N 0.381 109.285 108.800 0.173 0.000 2.408 196 G HA2 0.225 4.187 3.960 0.002 0.000 0.682 196 G HA3 0.225 4.187 3.960 0.002 0.000 0.682 196 G C -3.491 171.627 174.900 0.364 0.000 1.303 196 G CA -0.375 44.858 45.100 0.223 0.000 0.966 196 G HN 0.795 nan 8.290 nan 0.000 0.560 197 P HA 0.284 nan 4.420 nan 0.000 0.276 197 P C 0.577 177.929 177.300 0.086 0.000 1.261 197 P CA -0.476 62.676 63.100 0.086 0.000 0.800 197 P CB 0.658 32.378 31.700 0.034 0.000 1.066 198 N N 1.171 119.866 118.700 -0.009 0.000 2.137 198 N HA -0.182 4.559 4.740 0.002 0.000 0.190 198 N C 1.108 176.616 175.510 -0.003 0.000 1.017 198 N CA 1.602 54.633 53.050 -0.031 0.000 0.859 198 N CB -0.874 37.565 38.487 -0.080 0.000 1.002 198 N HN 0.574 nan 8.380 nan 0.000 0.428 199 N N -0.833 117.864 118.700 -0.005 0.000 2.268 199 N HA 0.045 4.787 4.740 0.002 0.000 0.204 199 N C -0.300 175.207 175.510 -0.006 0.000 1.124 199 N CA 0.122 53.165 53.050 -0.012 0.000 0.838 199 N CB 0.102 38.580 38.487 -0.014 0.000 0.994 199 N HN -0.056 nan 8.380 nan 0.000 0.489 200 N N -0.253 118.455 118.700 0.014 0.000 2.498 200 N HA 0.260 5.002 4.740 0.002 0.000 0.272 200 N C -1.189 174.333 175.510 0.020 0.000 1.534 200 N CA -0.157 52.897 53.050 0.008 0.000 0.873 200 N CB 0.940 39.434 38.487 0.011 0.000 1.415 200 N HN 0.354 nan 8.380 nan 0.000 0.496 201 A N 0.444 123.284 122.820 0.034 0.000 2.313 201 A HA 0.731 5.052 4.320 0.002 0.000 0.261 201 A C 0.361 177.899 177.584 -0.076 0.000 1.090 201 A CA -0.019 52.038 52.037 0.032 0.000 0.807 201 A CB 0.370 19.462 19.000 0.153 0.000 1.055 201 A HN 0.334 nan 8.150 nan 0.000 0.492 202 S N -0.784 114.840 115.700 -0.127 0.000 2.541 202 S HA 0.743 5.214 4.470 0.002 0.000 0.271 202 S C -0.604 173.901 174.600 -0.158 0.000 1.133 202 S CA -0.133 57.988 58.200 -0.131 0.000 0.876 202 S CB 1.365 64.515 63.200 -0.083 0.000 1.105 202 S HN 1.957 nan 8.310 nan 0.000 0.470 203 A N 1.608 124.348 122.820 -0.132 0.000 2.312 203 A HA 0.801 5.123 4.320 0.002 0.000 0.326 203 A C -0.635 176.924 177.584 -0.041 0.000 1.172 203 A CA -0.800 51.192 52.037 -0.075 0.000 0.821 203 A CB 0.869 19.849 19.000 -0.034 0.000 1.166 203 A HN 1.099 nan 8.150 nan 0.000 0.493 204 V N 3.360 123.286 119.914 0.021 0.000 2.444 204 V HA 0.341 4.463 4.120 0.002 0.000 0.294 204 V C -0.809 175.358 176.094 0.122 0.000 1.022 204 V CA -0.199 62.127 62.300 0.043 0.000 0.850 204 V CB 1.305 33.195 31.823 0.111 0.000 0.992 204 V HN 0.716 nan 8.190 nan 0.000 0.426 205 I N 4.615 125.181 120.570 -0.006 0.000 2.312 205 I HA 0.391 4.563 4.170 0.002 0.000 0.290 205 I C -0.596 175.523 176.117 0.004 0.000 1.008 205 I CA 0.120 61.403 61.300 -0.029 0.000 1.226 205 I CB 0.929 38.770 38.000 -0.266 0.000 1.371 205 I HN 0.513 nan 8.210 nan 0.000 0.468 206 W N 6.787 128.058 121.300 -0.047 0.000 2.496 206 W HA 0.524 5.185 4.660 0.002 0.000 0.327 206 W C -0.678 175.891 176.519 0.084 0.000 1.086 206 W CA -0.612 56.740 57.345 0.012 0.000 1.222 206 W CB 0.808 30.267 29.460 -0.002 0.000 1.304 206 W HN 0.304 nan 8.180 nan 0.000 0.547 207 Y N 3.341 123.721 120.300 0.134 0.000 2.396 207 Y HA 0.216 4.768 4.550 0.002 0.000 0.332 207 Y C 0.454 176.404 175.900 0.083 0.000 1.034 207 Y CA -1.057 57.091 58.100 0.079 0.000 1.057 207 Y CB 1.329 39.812 38.460 0.038 0.000 1.220 207 Y HN 0.585 nan 8.280 nan 0.000 0.440 208 N N 4.094 122.570 118.700 -0.373 0.000 2.754 208 N HA -0.258 4.484 4.740 0.002 0.000 0.248 208 N C -0.310 175.193 175.510 -0.013 0.000 1.093 208 N CA 1.584 54.485 53.050 -0.248 0.000 0.699 208 N CB -0.660 37.699 38.487 -0.215 0.000 1.016 208 N HN 0.915 nan 8.380 nan 0.000 0.552 209 R N -2.806 117.748 120.500 0.090 0.000 3.770 209 R HA -0.249 4.093 4.340 0.002 0.000 0.305 209 R C -0.523 176.036 176.300 0.431 0.000 1.184 209 R CA 1.476 57.721 56.100 0.242 0.000 0.823 209 R CB -1.932 28.434 30.300 0.111 0.000 1.285 209 R HN 0.543 nan 8.270 nan 0.000 0.499 210 R N 0.459 121.149 120.500 0.317 0.000 2.686 210 R HA 0.399 4.740 4.340 0.002 0.000 0.283 210 R C -2.566 173.531 176.300 -0.338 0.000 0.978 210 R CA -2.140 53.976 56.100 0.026 0.000 0.897 210 R CB 2.208 32.505 30.300 -0.006 0.000 1.192 210 R HN -0.155 nan 8.270 nan 0.000 0.457 211 P HA 0.051 nan 4.420 nan 0.000 0.276 211 P C -0.087 176.941 177.300 -0.453 0.000 1.235 211 P CA -0.063 62.370 63.100 -1.111 0.000 0.772 211 P CB 1.400 32.364 31.700 -1.227 0.000 0.871 212 V N 2.225 121.964 119.914 -0.291 0.000 2.996 212 V HA 0.145 4.267 4.120 0.002 0.000 0.235 212 V C 0.849 176.888 176.094 -0.093 0.000 1.205 212 V CA 1.221 63.444 62.300 -0.128 0.000 1.225 212 V CB 0.143 31.947 31.823 -0.032 0.000 0.995 212 V HN 0.515 nan 8.190 nan 0.000 0.484 213 T N 0.726 115.229 114.554 -0.087 0.000 2.906 213 T HA 0.716 5.068 4.350 0.002 0.000 0.295 213 T C -1.287 173.384 174.700 -0.049 0.000 1.061 213 T CA -0.428 61.655 62.100 -0.027 0.000 1.000 213 T CB 2.633 71.542 68.868 0.068 0.000 1.103 213 T HN 0.222 nan 8.240 nan 0.000 0.486 214 E N 1.016 121.199 120.200 -0.029 0.000 2.317 214 E HA 0.694 5.045 4.350 0.002 0.000 0.270 214 E C -1.062 175.516 176.600 -0.036 0.000 0.885 214 E CA -0.566 55.808 56.400 -0.043 0.000 0.760 214 E CB 2.100 31.770 29.700 -0.050 0.000 1.227 214 E HN 0.465 nan 8.360 nan 0.000 0.434 215 I N 1.667 122.193 120.570 -0.073 0.000 2.478 215 I HA 0.301 4.473 4.170 0.002 0.000 0.287 215 I C -0.340 175.731 176.117 -0.077 0.000 1.042 215 I CA -0.689 60.556 61.300 -0.092 0.000 1.067 215 I CB 1.618 39.468 38.000 -0.251 0.000 1.233 215 I HN 0.404 nan 8.210 nan 0.000 0.431 216 N N 3.124 121.812 118.700 -0.020 0.000 2.513 216 N HA 0.122 4.863 4.740 0.002 0.000 0.274 216 N C -0.010 175.485 175.510 -0.024 0.000 1.189 216 N CA -0.142 52.893 53.050 -0.025 0.000 0.975 216 N CB 1.252 39.741 38.487 0.004 0.000 1.157 216 N HN 0.572 nan 8.380 nan 0.000 0.465 217 T N 1.820 116.304 114.554 -0.117 0.000 2.933 217 T HA -0.060 4.292 4.350 0.002 0.000 0.306 217 T C 0.916 175.562 174.700 -0.090 0.000 1.045 217 T CA 0.344 62.288 62.100 -0.261 0.000 1.143 217 T CB 0.027 68.773 68.868 -0.203 0.000 1.003 217 T HN 0.667 nan 8.240 nan 0.000 0.540 218 W N 3.368 124.616 121.300 -0.086 0.000 2.993 218 W HA 0.609 5.270 4.660 0.002 0.000 0.290 218 W C 1.327 177.823 176.519 -0.038 0.000 1.203 218 W CA 0.063 57.362 57.345 -0.077 0.000 1.582 218 W CB -0.088 29.293 29.460 -0.133 0.000 1.033 218 W HN 0.678 nan 8.180 nan 0.000 0.594 219 A N 1.160 123.894 122.820 -0.143 0.000 2.508 219 A HA 0.332 4.654 4.320 0.002 0.000 0.250 219 A C 1.228 178.767 177.584 -0.075 0.000 1.208 219 A CA -0.282 51.730 52.037 -0.041 0.000 0.960 219 A CB -0.237 18.742 19.000 -0.035 0.000 1.099 219 A HN 0.177 nan 8.150 nan 0.000 0.542 220 R N -0.036 120.395 120.500 -0.115 0.000 3.416 220 R HA -0.201 4.141 4.340 0.002 0.000 0.263 220 R C -0.450 175.811 176.300 -0.066 0.000 1.053 220 R CA 1.309 57.364 56.100 -0.075 0.000 0.705 220 R CB -2.864 27.416 30.300 -0.032 0.000 1.124 220 R HN 0.727 nan 8.270 nan 0.000 0.444 221 N N 0.450 119.095 118.700 -0.092 0.000 2.751 221 N HA 0.219 4.960 4.740 0.002 0.000 0.238 221 N C -0.361 175.114 175.510 -0.058 0.000 1.351 221 N CA -0.484 52.528 53.050 -0.063 0.000 0.751 221 N CB 0.545 39.002 38.487 -0.050 0.000 1.342 221 N HN 0.301 nan 8.380 nan 0.000 0.540 222 I N 1.389 121.945 120.570 -0.023 0.000 7.474 222 I HA -0.300 3.872 4.170 0.002 0.000 0.126 222 I C -0.158 176.005 176.117 0.077 0.000 1.805 222 I CA 0.158 61.486 61.300 0.047 0.000 2.128 222 I CB -0.935 37.047 38.000 -0.030 0.000 3.592 222 I HN 0.495 nan 8.210 nan 0.000 0.196 223 L N 6.675 127.911 121.223 0.022 0.000 2.578 223 L HA 0.248 4.590 4.340 0.002 0.000 0.279 223 L C 0.815 177.760 176.870 0.125 0.000 1.227 223 L CA 0.867 55.629 54.840 -0.130 0.000 0.900 223 L CB 0.206 42.089 42.059 -0.294 0.000 1.144 223 L HN 0.562 nan 8.230 nan 0.000 0.496 224 R N 2.486 123.065 120.500 0.132 0.000 2.710 224 R HA 0.676 5.018 4.340 0.002 0.000 0.270 224 R C -0.951 175.434 176.300 0.141 0.000 1.021 224 R CA -0.717 55.504 56.100 0.203 0.000 0.889 224 R CB 1.394 31.826 30.300 0.220 0.000 1.243 224 R HN 0.572 nan 8.270 nan 0.000 0.464 225 T N -1.162 113.414 114.554 0.036 0.000 2.573 225 T HA 0.171 4.523 4.350 0.002 0.000 0.259 225 T C 0.644 175.269 174.700 -0.125 0.000 0.886 225 T CA -0.321 61.680 62.100 -0.165 0.000 1.110 225 T CB 1.369 69.926 68.868 -0.517 0.000 1.421 225 T HN 0.644 nan 8.240 nan 0.000 0.523 226 Q N 0.150 119.822 119.800 -0.213 0.000 2.050 226 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 226 Q C -0.068 175.853 176.000 -0.132 0.000 0.980 226 Q CA 1.526 57.225 55.803 -0.173 0.000 0.840 226 Q CB 0.022 28.624 28.738 -0.227 0.000 0.898 226 Q HN 0.612 nan 8.270 nan 0.000 0.424 227 E N -0.570 119.530 120.200 -0.166 0.000 3.181 227 E HA -0.151 4.201 4.350 0.002 0.000 0.293 227 E C -0.514 175.855 176.600 -0.385 0.000 0.936 227 E CA 1.154 57.493 56.400 -0.102 0.000 0.975 227 E CB -2.138 27.667 29.700 0.174 0.000 1.496 227 E HN 0.470 nan 8.360 nan 0.000 0.429 228 S N -1.468 113.792 115.700 -0.735 0.000 2.643 228 S HA 0.487 4.959 4.470 0.002 0.000 0.270 228 S C -0.310 173.805 174.600 -0.809 0.000 1.166 228 S CA -0.589 57.067 58.200 -0.907 0.000 0.815 228 S CB 2.125 65.273 63.200 -0.086 0.000 1.139 228 S HN 0.227 nan 8.310 nan 0.000 0.472 229 E N 0.049 120.001 120.200 -0.413 0.000 2.398 229 E HA 0.411 4.763 4.350 0.002 0.000 0.263 229 E C 0.452 176.995 176.600 -0.095 0.000 1.046 229 E CA -0.798 55.498 56.400 -0.173 0.000 0.908 229 E CB 0.111 29.831 29.700 0.033 0.000 0.963 229 E HN 0.820 nan 8.360 nan 0.000 0.431 230 c N 1.576 120.140 118.600 -0.060 0.000 2.517 230 c HA 0.774 5.345 4.570 0.002 0.000 0.357 230 c C 0.125 174.241 174.090 0.044 0.000 1.485 230 c CA -0.939 55.377 56.329 -0.022 0.000 2.148 230 c CB 0.064 42.571 42.510 -0.005 0.000 2.019 230 c HN 0.600 nan 8.230 nan 0.000 0.576 231 V N -0.392 119.553 119.914 0.052 0.000 2.841 231 V HA 0.542 4.664 4.120 0.002 0.000 0.310 231 V C -0.314 175.845 176.094 0.108 0.000 1.090 231 V CA -0.221 62.125 62.300 0.077 0.000 0.930 231 V CB 1.286 33.128 31.823 0.032 0.000 1.014 231 V HN 1.189 nan 8.190 nan 0.000 0.425 232 c N 2.927 121.614 118.600 0.146 0.000 2.529 232 c HA 0.725 5.297 4.570 0.002 0.000 0.329 232 c C -0.335 173.873 174.090 0.196 0.000 1.194 232 c CA -0.543 55.887 56.329 0.169 0.000 1.779 232 c CB 1.158 43.790 42.510 0.203 0.000 2.322 232 c HN 1.016 nan 8.230 nan 0.000 0.500 233 H N 2.243 121.350 119.070 0.063 0.000 3.096 233 H HA 0.189 4.747 4.556 0.003 0.000 0.335 233 H C -0.108 175.233 175.328 0.021 0.000 0.990 233 H CA 0.012 56.096 56.048 0.060 0.000 1.393 233 H CB 0.781 30.577 29.762 0.057 0.000 1.742 233 H HN 0.876 nan 8.280 nan 0.000 0.501 234 N N 3.364 121.857 118.700 -0.345 0.000 2.716 234 N HA -0.221 4.521 4.740 0.002 0.000 0.250 234 N C 1.063 176.290 175.510 -0.471 0.000 1.033 234 N CA 2.185 55.085 53.050 -0.251 0.000 0.727 234 N CB -1.236 37.087 38.487 -0.273 0.000 0.950 234 N HN 1.152 nan 8.380 nan 0.000 0.541 235 G N -3.036 105.347 108.800 -0.695 0.000 2.253 235 G HA2 -0.288 3.674 3.960 0.002 0.000 0.251 235 G HA3 -0.288 3.674 3.960 0.002 0.000 0.251 235 G C 0.020 174.664 174.900 -0.427 0.000 0.998 235 G CA 0.244 44.617 45.100 -1.212 0.000 0.621 235 G HN 0.813 nan 8.290 nan 0.000 0.524 236 V N 1.396 121.204 119.914 -0.177 0.000 2.385 236 V HA 0.475 4.596 4.120 0.002 0.000 0.269 236 V C 0.500 176.661 176.094 0.112 0.000 1.043 236 V CA -0.251 62.060 62.300 0.017 0.000 0.906 236 V CB 1.266 33.141 31.823 0.086 0.000 0.995 236 V HN 0.473 nan 8.190 nan 0.000 0.467 237 c N 7.570 126.268 118.600 0.162 0.000 2.301 237 c HA 0.451 5.022 4.570 0.002 0.000 0.313 237 c C -2.352 171.859 174.090 0.202 0.000 1.121 237 c CA -1.604 54.836 56.329 0.184 0.000 1.507 237 c CB 0.290 42.920 42.510 0.199 0.000 1.975 237 c HN 0.611 nan 8.230 nan 0.000 0.425 238 P HA 0.410 nan 4.420 nan 0.000 0.275 238 P C -0.637 176.649 177.300 -0.023 0.000 1.228 238 P CA 0.055 63.082 63.100 -0.122 0.000 0.786 238 P CB 0.816 32.359 31.700 -0.263 0.000 0.927 239 V N 3.249 123.164 119.914 0.001 0.000 2.760 239 V HA 0.278 4.400 4.120 0.002 0.000 0.309 239 V C -0.241 175.828 176.094 -0.043 0.000 1.077 239 V CA -0.764 61.533 62.300 -0.005 0.000 0.910 239 V CB 2.532 34.432 31.823 0.128 0.000 1.008 239 V HN 0.186 nan 8.190 nan 0.000 0.424 240 V N 4.824 124.640 119.914 -0.163 0.000 2.394 240 V HA 0.570 4.692 4.120 0.002 0.000 0.282 240 V C -0.646 175.370 176.094 -0.130 0.000 1.031 240 V CA -0.262 61.995 62.300 -0.071 0.000 0.881 240 V CB 1.152 32.919 31.823 -0.094 0.000 0.982 240 V HN 0.661 nan 8.190 nan 0.000 0.451 241 F N 1.615 121.653 119.950 0.146 0.000 2.561 241 F HA 0.709 5.237 4.527 0.002 0.000 0.321 241 F C 0.449 176.386 175.800 0.229 0.000 1.065 241 F CA -0.511 57.610 58.000 0.203 0.000 0.934 241 F CB 2.567 41.807 39.000 0.398 0.000 1.215 241 F HN 0.326 nan 8.300 nan 0.000 0.471 242 T N 1.032 115.789 114.554 0.338 0.000 2.886 242 T HA 0.375 4.726 4.350 0.002 0.000 0.292 242 T C -1.875 172.859 174.700 0.057 0.000 1.012 242 T CA -0.695 61.532 62.100 0.212 0.000 0.982 242 T CB 1.861 70.765 68.868 0.060 0.000 1.018 242 T HN 0.422 nan 8.240 nan 0.000 0.451 243 D N 0.583 120.978 120.400 -0.009 0.000 2.896 243 D HA 0.672 5.314 4.640 0.002 0.000 0.241 243 D C 0.104 176.356 176.300 -0.081 0.000 1.188 243 D CA 0.442 54.272 54.000 -0.284 0.000 0.879 243 D CB 1.763 41.928 40.800 -1.058 0.000 1.553 243 D HN 0.959 nan 8.370 nan 0.000 0.515 244 G N 1.262 110.024 108.800 -0.064 0.000 2.316 244 G HA2 0.108 4.069 3.960 0.002 0.000 0.349 244 G HA3 0.108 4.069 3.960 0.002 0.000 0.349 244 G C -0.609 174.303 174.900 0.020 0.000 1.274 244 G CA -0.252 44.843 45.100 -0.008 0.000 1.018 244 G HN 0.526 nan 8.290 nan 0.000 0.486 245 S N -0.455 115.255 115.700 0.017 0.000 2.563 245 S HA 0.453 4.924 4.470 0.002 0.000 0.284 245 S C 1.514 176.189 174.600 0.125 0.000 1.331 245 S CA 1.080 59.283 58.200 0.006 0.000 1.047 245 S CB 0.787 63.928 63.200 -0.099 0.000 0.859 245 S HN 2.101 nan 8.310 nan 0.000 0.514 246 A N 2.587 125.438 122.820 0.052 0.000 2.348 246 A HA 0.269 4.591 4.320 0.002 0.000 0.224 246 A C 1.262 178.754 177.584 -0.153 0.000 1.227 246 A CA 0.587 52.675 52.037 0.084 0.000 0.885 246 A CB -0.036 19.012 19.000 0.081 0.000 0.933 246 A HN 0.966 nan 8.150 nan 0.000 0.506 247 T N -4.297 110.115 114.554 -0.236 0.000 3.393 247 T HA 0.552 4.903 4.350 0.002 0.000 0.298 247 T C 0.299 174.533 174.700 -0.778 0.000 1.004 247 T CA 0.396 62.313 62.100 -0.306 0.000 0.956 247 T CB 0.113 68.911 68.868 -0.117 0.000 1.182 247 T HN 1.063 nan 8.240 nan 0.000 0.497 248 G N 1.271 109.391 108.800 -1.132 0.000 2.430 248 G HA2 0.585 4.547 3.960 0.002 0.000 0.300 248 G HA3 0.585 4.547 3.960 0.002 0.000 0.300 248 G C -3.372 170.885 174.900 -1.073 0.000 1.330 248 G CA -1.077 42.997 45.100 -1.710 0.000 0.813 248 G HN 0.001 nan 8.290 nan 0.000 0.487 249 P HA 0.442 nan 4.420 nan 0.000 0.266 249 P C -0.124 177.173 177.300 -0.006 0.000 1.195 249 P CA 0.491 63.502 63.100 -0.148 0.000 0.768 249 P CB 1.269 32.941 31.700 -0.047 0.000 0.838 250 A N 2.534 125.421 122.820 0.113 0.000 2.483 250 A HA 0.554 4.875 4.320 0.002 0.000 0.286 250 A C -0.899 176.756 177.584 0.118 0.000 1.207 250 A CA -0.624 51.467 52.037 0.089 0.000 0.764 250 A CB 1.125 20.162 19.000 0.060 0.000 1.341 250 A HN 0.482 nan 8.150 nan 0.000 0.428 251 E N 0.894 121.200 120.200 0.177 0.000 2.070 251 E HA 0.396 4.747 4.350 0.002 0.000 0.261 251 E C -1.078 175.750 176.600 0.381 0.000 0.926 251 E CA -0.218 56.353 56.400 0.284 0.000 0.760 251 E CB 1.325 31.274 29.700 0.414 0.000 1.133 251 E HN 0.495 nan 8.360 nan 0.000 0.420 252 T N 3.169 117.862 114.554 0.232 0.000 2.837 252 T HA 0.435 4.786 4.350 0.002 0.000 0.285 252 T C -0.007 174.798 174.700 0.174 0.000 0.984 252 T CA -0.518 61.715 62.100 0.222 0.000 1.049 252 T CB 0.838 69.769 68.868 0.105 0.000 0.947 252 T HN 0.256 nan 8.240 nan 0.000 0.472 253 R N 1.961 122.584 120.500 0.205 0.000 2.744 253 R HA 0.582 4.924 4.340 0.002 0.000 0.279 253 R C -0.865 175.525 176.300 0.150 0.000 0.977 253 R CA -0.880 55.260 56.100 0.066 0.000 0.906 253 R CB 2.049 32.144 30.300 -0.341 0.000 1.197 253 R HN 0.500 nan 8.270 nan 0.000 0.463 254 I N 2.994 123.569 120.570 0.008 0.000 2.355 254 I HA 0.290 4.461 4.170 0.002 0.000 0.288 254 I C -0.803 175.200 176.117 -0.191 0.000 0.999 254 I CA -0.636 60.593 61.300 -0.119 0.000 1.163 254 I CB 0.908 38.697 38.000 -0.352 0.000 1.316 254 I HN 0.459 nan 8.210 nan 0.000 0.454 255 Y N 5.198 125.378 120.300 -0.199 0.000 2.342 255 Y HA 0.375 4.926 4.550 0.002 0.000 0.334 255 Y C -0.564 174.969 175.900 -0.612 0.000 1.067 255 Y CA -0.387 57.511 58.100 -0.337 0.000 1.128 255 Y CB 1.603 39.790 38.460 -0.455 0.000 1.200 255 Y HN 0.345 nan 8.280 nan 0.000 0.464 256 Y N 3.751 123.909 120.300 -0.237 0.000 2.402 256 Y HA 0.389 4.940 4.550 0.002 0.000 0.332 256 Y C -0.943 174.837 175.900 -0.200 0.000 0.960 256 Y CA -0.973 57.045 58.100 -0.137 0.000 1.228 256 Y CB 0.379 38.789 38.460 -0.082 0.000 1.120 256 Y HN 0.409 nan 8.280 nan 0.000 0.491 257 F N 2.338 122.403 119.950 0.191 0.000 2.432 257 F HA 0.609 5.137 4.527 0.002 0.000 0.329 257 F C 0.034 175.846 175.800 0.021 0.000 1.076 257 F CA -1.067 57.001 58.000 0.112 0.000 1.018 257 F CB 1.751 40.808 39.000 0.095 0.000 1.201 257 F HN 0.183 nan 8.300 nan 0.000 0.489 258 K N 1.411 121.902 120.400 0.150 0.000 2.565 258 K HA 0.268 4.589 4.320 0.002 0.000 0.249 258 K C -0.759 175.728 176.600 -0.189 0.000 0.958 258 K CA -0.402 55.854 56.287 -0.051 0.000 0.806 258 K CB 0.970 33.425 32.500 -0.075 0.000 1.194 258 K HN 0.750 nan 8.250 nan 0.000 0.434 259 E N 2.553 122.451 120.200 -0.504 0.000 2.476 259 E HA -0.269 4.082 4.350 0.002 0.000 0.251 259 E C 0.478 176.559 176.600 -0.865 0.000 1.130 259 E CA 0.807 56.490 56.400 -1.195 0.000 0.736 259 E CB -1.413 28.005 29.700 -0.469 0.000 1.298 259 E HN 1.155 nan 8.360 nan 0.000 0.400 260 G N -0.313 108.191 108.800 -0.492 0.000 2.184 260 G HA2 -0.374 3.588 3.960 0.002 0.000 0.264 260 G HA3 -0.374 3.588 3.960 0.002 0.000 0.264 260 G C 0.189 175.112 174.900 0.039 0.000 0.975 260 G CA 0.961 45.970 45.100 -0.151 0.000 0.642 260 G HN 0.246 nan 8.290 nan 0.000 0.536 261 K N -0.147 120.306 120.400 0.089 0.000 2.156 261 K HA 0.625 4.947 4.320 0.002 0.000 0.254 261 K C 0.207 176.983 176.600 0.294 0.000 0.950 261 K CA -0.971 55.416 56.287 0.167 0.000 0.849 261 K CB 1.829 34.367 32.500 0.064 0.000 1.100 261 K HN 0.172 nan 8.250 nan 0.000 0.434 262 I N 3.711 124.436 120.570 0.258 0.000 2.379 262 I HA -0.033 4.139 4.170 0.002 0.000 0.290 262 I C 1.366 177.533 176.117 0.083 0.000 1.063 262 I CA 0.012 61.404 61.300 0.154 0.000 1.351 262 I CB 0.372 38.490 38.000 0.198 0.000 1.410 262 I HN 0.470 nan 8.210 nan 0.000 0.505 263 L N 5.758 127.010 121.223 0.047 0.000 2.202 263 L HA 0.172 4.513 4.340 0.002 0.000 0.205 263 L C 0.881 177.739 176.870 -0.021 0.000 1.083 263 L CA 0.792 55.642 54.840 0.017 0.000 0.790 263 L CB -0.098 41.970 42.059 0.014 0.000 0.942 263 L HN 0.596 nan 8.230 nan 0.000 0.452 264 K N -0.423 119.975 120.400 -0.004 0.000 2.660 264 K HA 0.207 4.529 4.320 0.002 0.000 0.285 264 K C -2.265 174.338 176.600 0.006 0.000 0.997 264 K CA -0.790 55.456 56.287 -0.069 0.000 0.861 264 K CB 1.729 34.132 32.500 -0.161 0.000 1.469 264 K HN 0.091 nan 8.250 nan 0.000 0.395 265 W N 2.202 123.318 121.300 -0.306 0.000 3.083 265 W HA 0.621 5.282 4.660 0.002 0.000 0.333 265 W C -1.654 174.668 176.519 -0.328 0.000 1.217 265 W CA -0.697 56.307 57.345 -0.569 0.000 1.170 265 W CB 1.127 29.669 29.460 -1.529 0.000 1.437 265 W HN 0.766 nan 8.180 nan 0.000 0.557 266 E N 1.520 121.784 120.200 0.106 0.000 2.390 266 E HA 0.546 4.897 4.350 0.002 0.000 0.277 266 E C -2.966 173.792 176.600 0.263 0.000 0.939 266 E CA -2.182 54.215 56.400 -0.004 0.000 0.769 266 E CB 2.871 32.603 29.700 0.054 0.000 1.251 266 E HN 0.004 nan 8.360 nan 0.000 0.450 267 P HA 0.090 nan 4.420 nan 0.000 0.277 267 P C -0.158 177.279 177.300 0.229 0.000 1.240 267 P CA -0.686 62.560 63.100 0.244 0.000 0.798 267 P CB 0.734 32.552 31.700 0.196 0.000 0.979 268 L N 1.949 123.284 121.223 0.187 0.000 2.525 268 L HA 0.324 4.666 4.340 0.002 0.000 0.278 268 L C -0.115 176.923 176.870 0.280 0.000 1.218 268 L CA 0.719 55.706 54.840 0.246 0.000 0.878 268 L CB -0.557 41.590 42.059 0.147 0.000 1.127 268 L HN 0.590 nan 8.230 nan 0.000 0.492 269 A N 3.080 126.126 122.820 0.376 0.000 2.437 269 A HA 0.972 5.294 4.320 0.002 0.000 0.288 269 A C 0.243 177.858 177.584 0.050 0.000 1.201 269 A CA -0.102 51.983 52.037 0.080 0.000 0.795 269 A CB 0.703 19.625 19.000 -0.131 0.000 1.359 269 A HN 1.911 nan 8.150 nan 0.000 0.435 270 G N -1.170 107.630 108.800 -0.000 0.000 2.587 270 G HA2 0.124 4.086 3.960 0.002 0.000 0.212 270 G HA3 0.124 4.086 3.960 0.002 0.000 0.212 270 G C 0.568 175.498 174.900 0.051 0.000 1.327 270 G CA 0.738 45.844 45.100 0.010 0.000 0.898 270 G HN 2.141 nan 8.290 nan 0.000 0.551 271 T N -1.341 113.249 114.554 0.060 0.000 3.086 271 T HA 0.641 4.993 4.350 0.002 0.000 0.250 271 T C 1.228 176.024 174.700 0.160 0.000 1.074 271 T CA 1.511 63.679 62.100 0.114 0.000 0.988 271 T CB 0.241 69.190 68.868 0.136 0.000 0.988 271 T HN 2.170 nan 8.240 nan 0.000 0.530 272 A N 1.874 124.702 122.820 0.014 0.000 2.488 272 A HA 0.426 4.747 4.320 0.002 0.000 0.249 272 A C 1.275 178.934 177.584 0.125 0.000 1.083 272 A CA -0.469 51.478 52.037 -0.149 0.000 0.768 272 A CB 0.380 19.232 19.000 -0.246 0.000 1.017 272 A HN 0.150 nan 8.150 nan 0.000 0.496 273 K N 0.718 121.299 120.400 0.302 0.000 2.356 273 K HA 0.086 4.408 4.320 0.002 0.000 0.195 273 K C 0.335 177.232 176.600 0.495 0.000 1.037 273 K CA 0.895 57.400 56.287 0.363 0.000 1.014 273 K CB 0.100 32.774 32.500 0.289 0.000 0.815 273 K HN 0.836 nan 8.250 nan 0.000 0.507 274 H N -0.539 118.710 119.070 0.298 0.000 3.085 274 H HA 0.290 4.848 4.556 0.003 0.000 0.356 274 H C -1.501 173.926 175.328 0.166 0.000 1.178 274 H CA -0.549 55.673 56.048 0.289 0.000 1.214 274 H CB 1.450 31.469 29.762 0.427 0.000 1.881 274 H HN -0.208 nan 8.280 nan 0.000 0.538 275 I N 3.657 124.098 120.570 -0.214 0.000 2.533 275 I HA 0.320 4.491 4.170 0.002 0.000 0.290 275 I C -0.439 175.604 176.117 -0.124 0.000 1.056 275 I CA -0.347 60.893 61.300 -0.100 0.000 1.057 275 I CB 1.975 39.937 38.000 -0.063 0.000 1.240 275 I HN 0.625 nan 8.210 nan 0.000 0.423 276 E N 4.125 124.316 120.200 -0.015 0.000 2.366 276 E HA 0.301 4.652 4.350 0.002 0.000 0.278 276 E C -1.037 175.559 176.600 -0.006 0.000 0.923 276 E CA -0.763 55.645 56.400 0.013 0.000 0.761 276 E CB 2.232 31.988 29.700 0.092 0.000 1.231 276 E HN 0.484 nan 8.360 nan 0.000 0.443 277 E N 0.240 120.430 120.200 -0.016 0.000 2.197 277 E HA -0.230 4.121 4.350 0.002 0.000 0.184 277 E C -0.815 175.742 176.600 -0.071 0.000 1.439 277 E CA 0.072 56.441 56.400 -0.053 0.000 0.688 277 E CB -1.551 28.093 29.700 -0.093 0.000 1.090 277 E HN 0.338 nan 8.360 nan 0.000 0.341 278 c N 1.407 119.962 118.600 -0.074 0.000 2.653 278 c HA 0.182 4.753 4.570 0.002 0.000 0.421 278 c C 1.155 175.207 174.090 -0.063 0.000 1.334 278 c CA -0.231 56.056 56.329 -0.070 0.000 1.885 278 c CB 0.472 42.931 42.510 -0.085 0.000 2.645 278 c HN 0.402 nan 8.230 nan 0.000 0.601 279 S N 2.044 117.729 115.700 -0.025 0.000 2.438 279 S HA 0.494 4.965 4.470 0.002 0.000 0.316 279 S C -0.285 174.325 174.600 0.016 0.000 1.084 279 S CA -0.463 57.746 58.200 0.015 0.000 1.107 279 S CB 0.424 63.676 63.200 0.088 0.000 0.981 279 S HN 0.860 nan 8.310 nan 0.000 0.466 280 c N 3.119 121.723 118.600 0.007 0.000 2.595 280 c HA 0.938 5.510 4.570 0.002 0.000 0.338 280 c C -0.672 173.465 174.090 0.079 0.000 1.219 280 c CA -1.014 55.301 56.329 -0.023 0.000 1.811 280 c CB 0.420 42.884 42.510 -0.076 0.000 2.313 280 c HN 0.958 nan 8.230 nan 0.000 0.499 281 Y N -1.184 119.091 120.300 -0.040 0.000 2.656 281 Y HA 0.791 5.342 4.550 0.002 0.000 0.334 281 Y C -0.431 175.477 175.900 0.012 0.000 1.179 281 Y CA -0.784 57.314 58.100 -0.003 0.000 1.050 281 Y CB 0.973 39.455 38.460 0.037 0.000 1.308 281 Y HN 0.919 nan 8.280 nan 0.000 0.456 282 G N 0.772 109.647 108.800 0.125 0.000 2.563 282 G HA2 0.680 4.641 3.960 0.002 0.000 0.302 282 G HA3 0.680 4.641 3.960 0.002 0.000 0.302 282 G C -1.944 173.098 174.900 0.237 0.000 1.301 282 G CA -1.065 44.065 45.100 0.049 0.000 0.965 282 G HN 0.988 nan 8.290 nan 0.000 0.480 283 E N -0.496 119.846 120.200 0.236 0.000 2.378 283 E HA 0.510 4.861 4.350 0.002 0.000 0.283 283 E C -0.204 176.500 176.600 0.173 0.000 0.979 283 E CA -1.140 55.469 56.400 0.348 0.000 0.795 283 E CB 0.919 30.855 29.700 0.393 0.000 1.221 283 E HN 0.555 nan 8.360 nan 0.000 0.428 284 R N 2.037 122.622 120.500 0.141 0.000 3.158 284 R HA -0.125 4.216 4.340 0.002 0.000 0.244 284 R C 0.215 176.507 176.300 -0.013 0.000 0.900 284 R CA 0.715 56.847 56.100 0.054 0.000 0.618 284 R CB -2.183 28.142 30.300 0.042 0.000 1.061 284 R HN 1.536 nan 8.270 nan 0.000 0.471 285 A N -0.564 122.201 122.820 -0.091 0.000 2.826 285 A HA -0.288 4.033 4.320 0.002 0.000 0.274 285 A C 0.306 177.741 177.584 -0.248 0.000 1.443 285 A CA 1.964 53.780 52.037 -0.368 0.000 0.833 285 A CB -0.935 17.877 19.000 -0.313 0.000 1.023 285 A HN 0.721 nan 8.150 nan 0.000 0.600 286 E N -0.909 119.218 120.200 -0.121 0.000 2.272 286 E HA 0.718 5.070 4.350 0.002 0.000 0.269 286 E C -0.848 175.694 176.600 -0.098 0.000 0.877 286 E CA -0.890 55.459 56.400 -0.086 0.000 0.755 286 E CB 1.233 30.906 29.700 -0.046 0.000 1.192 286 E HN 0.466 nan 8.360 nan 0.000 0.422 287 I N 3.134 123.638 120.570 -0.110 0.000 2.362 287 I HA 0.276 4.448 4.170 0.002 0.000 0.289 287 I C -0.520 175.447 176.117 -0.249 0.000 0.994 287 I CA -0.452 60.744 61.300 -0.174 0.000 1.158 287 I CB 2.089 40.033 38.000 -0.093 0.000 1.315 287 I HN 0.446 nan 8.210 nan 0.000 0.451 288 T N 5.046 119.298 114.554 -0.504 0.000 2.779 288 T HA 0.409 4.761 4.350 0.002 0.000 0.280 288 T C -0.707 173.756 174.700 -0.396 0.000 0.987 288 T CA -0.329 61.488 62.100 -0.472 0.000 0.966 288 T CB 0.807 69.300 68.868 -0.625 0.000 0.933 288 T HN 0.502 nan 8.240 nan 0.000 0.442 289 c N 3.121 121.606 118.600 -0.191 0.000 2.369 289 c HA 0.670 5.242 4.570 0.002 0.000 0.322 289 c C 0.537 174.587 174.090 -0.067 0.000 1.258 289 c CA -0.819 55.440 56.329 -0.115 0.000 1.487 289 c CB 1.004 43.452 42.510 -0.104 0.000 2.165 289 c HN 0.862 nan 8.230 nan 0.000 0.483 290 T N 2.653 117.191 114.554 -0.028 0.000 2.758 290 T HA 0.513 4.865 4.350 0.002 0.000 0.285 290 T C 0.100 174.786 174.700 -0.024 0.000 0.981 290 T CA -0.222 61.866 62.100 -0.020 0.000 0.965 290 T CB 0.424 69.291 68.868 -0.002 0.000 0.927 290 T HN 0.826 nan 8.240 nan 0.000 0.448 291 c N 2.047 120.624 118.600 -0.038 0.000 3.018 291 c HA 0.766 5.337 4.570 0.002 0.000 0.393 291 c C 0.286 174.371 174.090 -0.008 0.000 2.195 291 c CA -1.195 55.114 56.329 -0.033 0.000 1.696 291 c CB 0.882 43.366 42.510 -0.044 0.000 2.455 291 c HN 0.891 nan 8.230 nan 0.000 0.478 292 R N 1.199 121.708 120.500 0.015 0.000 2.439 292 R HA 0.341 4.682 4.340 0.002 0.000 0.310 292 R C -1.682 174.711 176.300 0.155 0.000 0.955 292 R CA -0.036 56.103 56.100 0.065 0.000 0.853 292 R CB 0.915 31.235 30.300 0.032 0.000 1.171 292 R HN 0.838 nan 8.270 nan 0.000 0.449 293 D N 3.775 124.300 120.400 0.209 0.000 2.441 293 D HA 0.025 4.666 4.640 0.002 0.000 0.221 293 D C 0.085 176.562 176.300 0.295 0.000 1.156 293 D CA -0.021 54.179 54.000 0.333 0.000 0.896 293 D CB 0.719 41.744 40.800 0.374 0.000 1.028 293 D HN 0.696 nan 8.370 nan 0.000 0.509 294 N N 3.235 122.160 118.700 0.374 0.000 2.270 294 N HA -0.139 4.603 4.740 0.002 0.000 0.181 294 N C 1.313 176.883 175.510 0.100 0.000 1.016 294 N CA 0.451 53.615 53.050 0.192 0.000 0.870 294 N CB 0.026 38.637 38.487 0.207 0.000 0.979 294 N HN 0.498 nan 8.380 nan 0.000 0.431 295 W N 1.692 122.817 121.300 -0.292 0.000 2.381 295 W HA -0.109 4.552 4.660 0.002 0.000 0.321 295 W C 1.549 178.015 176.519 -0.088 0.000 1.196 295 W CA 1.745 58.927 57.345 -0.271 0.000 1.304 295 W CB -0.353 28.863 29.460 -0.406 0.000 1.166 295 W HN 0.140 nan 8.180 nan 0.000 0.473 296 Q N -1.691 118.019 119.800 -0.150 0.000 2.215 296 Q HA 0.250 4.591 4.340 0.002 0.000 0.257 296 Q C 0.894 176.806 176.000 -0.147 0.000 0.792 296 Q CA 0.404 56.030 55.803 -0.294 0.000 0.958 296 Q CB 0.656 28.997 28.738 -0.662 0.000 1.158 296 Q HN 0.108 nan 8.270 nan 0.000 0.490 297 G N 0.138 108.918 108.800 -0.032 0.000 2.372 297 G HA2 0.302 4.264 3.960 0.002 0.000 0.283 297 G HA3 0.302 4.264 3.960 0.002 0.000 0.283 297 G C 0.072 175.017 174.900 0.076 0.000 1.177 297 G CA -0.264 44.843 45.100 0.012 0.000 0.842 297 G HN 0.003 nan 8.290 nan 0.000 0.503 298 S N 0.844 116.592 115.700 0.080 0.000 2.511 298 S HA 0.041 4.513 4.470 0.002 0.000 0.214 298 S C 1.016 175.662 174.600 0.076 0.000 0.997 298 S CA -0.380 57.873 58.200 0.088 0.000 0.908 298 S CB -0.071 63.196 63.200 0.111 0.000 0.803 298 S HN 0.835 nan 8.310 nan 0.000 0.504 299 N N 1.693 120.453 118.700 0.100 0.000 2.476 299 N HA 0.262 5.004 4.740 0.002 0.000 0.275 299 N C -0.570 175.063 175.510 0.204 0.000 1.190 299 N CA -0.485 52.623 53.050 0.097 0.000 0.977 299 N CB 0.500 39.038 38.487 0.086 0.000 1.200 299 N HN 0.007 nan 8.380 nan 0.000 0.515 300 R N -0.078 120.524 120.500 0.171 0.000 2.407 300 R HA 0.446 4.787 4.340 0.002 0.000 0.303 300 R C -2.243 174.119 176.300 0.103 0.000 0.981 300 R CA -1.677 54.507 56.100 0.141 0.000 0.905 300 R CB 1.395 31.714 30.300 0.032 0.000 1.099 300 R HN 0.532 nan 8.270 nan 0.000 0.459 301 P HA 0.101 nan 4.420 nan 0.000 0.274 301 P C -0.711 176.471 177.300 -0.198 0.000 1.231 301 P CA -0.236 62.598 63.100 -0.444 0.000 0.790 301 P CB 1.003 32.404 31.700 -0.499 0.000 0.951 302 V N 4.022 123.822 119.914 -0.190 0.000 2.577 302 V HA 0.397 4.519 4.120 0.002 0.000 0.303 302 V C 0.237 176.288 176.094 -0.072 0.000 1.042 302 V CA -0.515 61.730 62.300 -0.091 0.000 0.872 302 V CB 1.773 33.570 31.823 -0.043 0.000 0.998 302 V HN 0.388 nan 8.190 nan 0.000 0.423 303 I N 4.711 125.249 120.570 -0.054 0.000 2.378 303 I HA 0.562 4.734 4.170 0.002 0.000 0.291 303 I C -0.054 176.052 176.117 -0.019 0.000 0.992 303 I CA -0.542 60.752 61.300 -0.010 0.000 1.154 303 I CB 1.808 39.787 38.000 -0.034 0.000 1.315 303 I HN 0.473 nan 8.210 nan 0.000 0.448 304 R N 6.261 126.774 120.500 0.022 0.000 2.387 304 R HA 0.684 5.025 4.340 0.002 0.000 0.314 304 R C -1.091 175.242 176.300 0.055 0.000 0.958 304 R CA -0.369 55.730 56.100 -0.003 0.000 0.846 304 R CB 1.626 31.921 30.300 -0.008 0.000 1.147 304 R HN 0.523 nan 8.270 nan 0.000 0.447 305 I N 1.404 121.991 120.570 0.029 0.000 2.441 305 I HA 0.227 4.398 4.170 0.002 0.000 0.295 305 I C -0.527 175.630 176.117 0.067 0.000 0.994 305 I CA -0.762 60.595 61.300 0.096 0.000 1.144 305 I CB 1.958 40.004 38.000 0.076 0.000 1.314 305 I HN 0.443 nan 8.210 nan 0.000 0.445 306 D N 8.369 128.827 120.400 0.096 0.000 2.412 306 D HA 0.239 4.880 4.640 0.002 0.000 0.224 306 D C -1.803 174.545 176.300 0.080 0.000 1.093 306 D CA -2.301 51.722 54.000 0.038 0.000 0.850 306 D CB 1.695 42.500 40.800 0.008 0.000 1.046 306 D HN 0.209 nan 8.370 nan 0.000 0.507 307 P HA -0.048 nan 4.420 nan 0.000 0.237 307 P C 1.165 178.528 177.300 0.105 0.000 1.178 307 P CA 0.161 63.356 63.100 0.159 0.000 0.766 307 P CB 0.788 32.593 31.700 0.174 0.000 0.876 308 V N 0.587 120.534 119.914 0.056 0.000 2.436 308 V HA 0.048 4.170 4.120 0.002 0.000 0.240 308 V C 2.659 178.729 176.094 -0.039 0.000 1.040 308 V CA 1.825 64.153 62.300 0.046 0.000 1.052 308 V CB -1.360 30.504 31.823 0.070 0.000 0.707 308 V HN 0.050 nan 8.190 nan 0.000 0.469 309 A N -0.922 121.862 122.820 -0.059 0.000 2.119 309 A HA 0.080 4.401 4.320 0.002 0.000 0.216 309 A C 1.312 178.771 177.584 -0.207 0.000 1.152 309 A CA 0.552 52.527 52.037 -0.103 0.000 0.708 309 A CB -0.524 18.431 19.000 -0.074 0.000 0.805 309 A HN 0.533 nan 8.150 nan 0.000 0.460 310 M N 0.447 119.887 119.600 -0.266 0.000 2.298 310 M HA -0.158 4.323 4.480 0.002 0.000 0.196 310 M C 0.000 176.010 176.300 -0.484 0.000 0.531 310 M CA 0.915 55.782 55.300 -0.722 0.000 0.459 310 M CB -2.514 29.432 32.600 -1.089 0.000 1.279 310 M HN 0.656 nan 8.290 nan 0.000 0.915 311 T N -2.677 111.832 114.554 -0.076 0.000 2.865 311 T HA 0.933 5.284 4.350 0.002 0.000 0.294 311 T C -0.579 174.248 174.700 0.211 0.000 1.119 311 T CA -0.722 61.411 62.100 0.055 0.000 1.007 311 T CB 2.995 71.838 68.868 -0.043 0.000 1.225 311 T HN 0.563 nan 8.240 nan 0.000 0.515 312 H N -1.042 118.061 119.070 0.055 0.000 2.960 312 H HA 0.759 5.317 4.556 0.002 0.000 0.323 312 H C -1.382 173.955 175.328 0.015 0.000 1.326 312 H CA -0.634 55.441 56.048 0.045 0.000 1.124 312 H CB 1.364 31.166 29.762 0.067 0.000 1.853 312 H HN 1.054 nan 8.280 nan 0.000 0.536 313 T N -1.111 113.425 114.554 -0.031 0.000 2.865 313 T HA 0.638 4.989 4.350 0.002 0.000 0.294 313 T C -0.562 174.179 174.700 0.067 0.000 1.119 313 T CA -0.448 61.602 62.100 -0.085 0.000 1.007 313 T CB 1.650 70.490 68.868 -0.046 0.000 1.225 313 T HN 1.060 nan 8.240 nan 0.000 0.515 314 S N 0.197 115.914 115.700 0.028 0.000 2.556 314 S HA 0.791 5.262 4.470 0.002 0.000 0.271 314 S C -1.027 173.564 174.600 -0.016 0.000 1.135 314 S CA -0.590 57.623 58.200 0.022 0.000 0.858 314 S CB 2.177 65.407 63.200 0.049 0.000 1.114 314 S HN 1.413 nan 8.310 nan 0.000 0.468 315 Q N 0.782 120.541 119.800 -0.068 0.000 2.776 315 Q HA 0.596 4.938 4.340 0.002 0.000 0.347 315 Q C -1.919 173.983 176.000 -0.163 0.000 0.749 315 Q CA -1.025 54.761 55.803 -0.029 0.000 0.866 315 Q CB 0.502 29.265 28.738 0.041 0.000 1.270 315 Q HN 0.680 nan 8.270 nan 0.000 0.512 316 Y N -0.197 120.120 120.300 0.027 0.000 2.598 316 Y HA 0.562 5.114 4.550 0.003 0.000 0.340 316 Y C -0.177 175.731 175.900 0.013 0.000 1.038 316 Y CA -1.103 57.011 58.100 0.023 0.000 1.100 316 Y CB 1.847 40.324 38.460 0.028 0.000 1.281 316 Y HN 0.464 nan 8.280 nan 0.000 0.488 317 I N 1.933 122.607 120.570 0.172 0.000 2.517 317 I HA -0.116 4.055 4.170 0.002 0.000 0.285 317 I C 0.507 176.673 176.117 0.082 0.000 1.106 317 I CA 0.124 61.475 61.300 0.085 0.000 1.402 317 I CB 0.474 38.498 38.000 0.041 0.000 1.399 317 I HN 0.845 nan 8.210 nan 0.000 0.535 318 c N 3.488 122.120 118.600 0.053 0.000 2.440 318 c HA -0.113 4.459 4.570 0.002 0.000 0.278 318 c C 1.895 175.977 174.090 -0.014 0.000 1.295 318 c CA 0.309 56.655 56.329 0.029 0.000 1.738 318 c CB -0.755 41.769 42.510 0.022 0.000 1.987 318 c HN 0.875 nan 8.230 nan 0.000 0.492 319 S N 1.796 117.478 115.700 -0.030 0.000 2.561 319 S HA -0.013 4.458 4.470 0.002 0.000 0.294 319 S C -0.941 173.590 174.600 -0.116 0.000 1.294 319 S CA -0.523 57.637 58.200 -0.066 0.000 1.055 319 S CB 0.683 63.843 63.200 -0.068 0.000 0.819 319 S HN 0.381 nan 8.310 nan 0.000 0.503 320 P HA 0.049 nan 4.420 nan 0.000 0.245 320 P C -0.034 177.137 177.300 -0.214 0.000 1.212 320 P CA 0.234 63.200 63.100 -0.223 0.000 0.774 320 P CB -0.081 31.513 31.700 -0.176 0.000 0.999 321 V N 2.685 122.506 119.914 -0.156 0.000 2.326 321 V HA 0.040 4.162 4.120 0.002 0.000 0.249 321 V C 0.952 176.959 176.094 -0.145 0.000 1.114 321 V CA -0.149 62.066 62.300 -0.141 0.000 1.028 321 V CB -0.723 31.026 31.823 -0.122 0.000 1.170 321 V HN -0.001 nan 8.190 nan 0.000 0.494 322 L N 4.758 125.885 121.223 -0.161 0.000 2.416 322 L HA 0.261 4.603 4.340 0.002 0.000 0.272 322 L C 1.344 178.152 176.870 -0.103 0.000 1.161 322 L CA 0.185 54.946 54.840 -0.133 0.000 0.845 322 L CB 0.859 42.834 42.059 -0.140 0.000 1.119 322 L HN 0.729 nan 8.230 nan 0.000 0.464 323 T N -3.777 110.728 114.554 -0.083 0.000 3.091 323 T HA 0.142 4.493 4.350 0.002 0.000 0.277 323 T C 0.239 174.903 174.700 -0.058 0.000 0.996 323 T CA -0.535 61.505 62.100 -0.100 0.000 0.897 323 T CB 0.151 68.931 68.868 -0.147 0.000 1.109 323 T HN 0.449 nan 8.240 nan 0.000 0.534 324 D N 1.851 122.242 120.400 -0.014 0.000 2.506 324 D HA 0.380 5.021 4.640 0.002 0.000 0.272 324 D C -0.516 175.800 176.300 0.026 0.000 1.214 324 D CA -0.448 53.563 54.000 0.019 0.000 1.067 324 D CB 1.136 41.965 40.800 0.049 0.000 1.117 324 D HN 0.315 nan 8.370 nan 0.000 0.578 325 N N 0.065 118.798 118.700 0.054 0.000 2.452 325 N HA 0.195 4.936 4.740 0.002 0.000 0.277 325 N C -3.048 172.510 175.510 0.080 0.000 1.078 325 N CA -1.085 52.004 53.050 0.065 0.000 0.947 325 N CB 2.524 41.061 38.487 0.083 0.000 1.655 325 N HN 0.076 nan 8.380 nan 0.000 0.490 326 P HA 0.275 nan 4.420 nan 0.000 0.273 326 P C -0.932 176.397 177.300 0.048 0.000 1.250 326 P CA 0.025 63.160 63.100 0.058 0.000 0.793 326 P CB 1.035 32.768 31.700 0.054 0.000 1.011 327 R N -1.138 119.386 120.500 0.039 0.000 2.716 327 R HA 0.617 4.959 4.340 0.002 0.000 0.271 327 R C -3.056 173.266 176.300 0.037 0.000 1.028 327 R CA -1.993 54.131 56.100 0.040 0.000 0.883 327 R CB 0.572 30.887 30.300 0.025 0.000 1.250 327 R HN 0.170 nan 8.270 nan 0.000 0.465 328 P HA 0.118 nan 4.420 nan 0.000 0.277 328 P C -0.817 176.500 177.300 0.030 0.000 1.271 328 P CA -0.550 62.583 63.100 0.056 0.000 0.795 328 P CB 0.472 32.236 31.700 0.107 0.000 1.101 329 N N 0.438 119.151 118.700 0.020 0.000 2.415 329 N HA 0.037 4.778 4.740 0.002 0.000 0.248 329 N C -0.172 175.316 175.510 -0.038 0.000 1.271 329 N CA 0.237 53.282 53.050 -0.009 0.000 0.913 329 N CB -0.090 38.393 38.487 -0.006 0.000 1.129 329 N HN 0.359 nan 8.380 nan 0.000 0.444 330 D N 1.639 121.997 120.400 -0.071 0.000 2.425 330 D HA 0.146 4.787 4.640 0.002 0.000 0.247 330 D C -1.481 174.750 176.300 -0.115 0.000 1.147 330 D CA -0.421 53.503 54.000 -0.126 0.000 0.879 330 D CB 0.454 41.186 40.800 -0.113 0.000 1.179 330 D HN 0.330 nan 8.370 nan 0.000 0.456 331 P HA 0.188 nan 4.420 nan 0.000 0.306 331 P C 0.531 177.768 177.300 -0.105 0.000 1.309 331 P CA -0.230 62.803 63.100 -0.111 0.000 0.759 331 P CB 0.578 32.197 31.700 -0.136 0.000 1.314 332 T N -4.090 110.427 114.554 -0.063 0.000 3.014 332 T HA 0.243 4.595 4.350 0.002 0.000 0.250 332 T C 0.710 175.376 174.700 -0.058 0.000 1.060 332 T CA 0.080 62.146 62.100 -0.056 0.000 1.040 332 T CB -0.331 68.518 68.868 -0.032 0.000 0.971 332 T HN 0.285 nan 8.240 nan 0.000 0.497 336 K N -0.616 119.824 120.400 0.068 0.000 2.471 336 K HA 0.466 4.788 4.320 0.002 0.000 0.252 336 K C -0.077 176.543 176.600 0.034 0.000 0.938 336 K CA -0.776 55.539 56.287 0.046 0.000 0.796 336 K CB 2.102 34.616 32.500 0.022 0.000 1.161 336 K HN 0.445 nan 8.250 nan 0.000 0.425 337 c N 1.586 120.215 118.600 0.049 0.000 2.504 337 c HA 0.033 4.605 4.570 0.002 0.000 0.279 337 c C 1.033 175.221 174.090 0.163 0.000 1.358 337 c CA 0.252 56.638 56.329 0.095 0.000 1.747 337 c CB -0.700 41.848 42.510 0.063 0.000 2.037 337 c HN 0.850 nan 8.230 nan 0.000 0.503 338 N N 0.007 118.779 118.700 0.119 0.000 2.299 338 N HA 0.206 4.947 4.740 0.002 0.000 0.246 338 N C -1.267 174.323 175.510 0.132 0.000 1.254 338 N CA 0.099 53.258 53.050 0.182 0.000 0.879 338 N CB 0.518 39.068 38.487 0.105 0.000 1.214 338 N HN 0.351 nan 8.380 nan 0.000 0.510 339 D N -0.271 120.061 120.400 -0.112 0.000 2.623 339 D HA 0.220 4.862 4.640 0.002 0.000 0.241 339 D C -2.864 172.891 176.300 -0.909 0.000 1.241 339 D CA -1.355 52.444 54.000 -0.335 0.000 0.788 339 D CB 2.647 43.329 40.800 -0.196 0.000 1.413 339 D HN -0.191 nan 8.370 nan 0.000 0.429 340 P HA 0.071 nan 4.420 nan 0.000 0.271 340 P C -0.667 176.380 177.300 -0.421 0.000 1.216 340 P CA -0.127 62.520 63.100 -0.756 0.000 0.771 340 P CB 0.212 31.668 31.700 -0.406 0.000 0.864 341 Y N 6.556 126.645 120.300 -0.352 0.000 2.436 341 Y HA 0.198 4.749 4.550 0.002 0.000 0.336 341 Y C -1.774 174.024 175.900 -0.171 0.000 1.049 341 Y CA -1.851 56.122 58.100 -0.213 0.000 1.294 341 Y CB 0.289 38.661 38.460 -0.148 0.000 1.179 341 Y HN 0.344 nan 8.280 nan 0.000 0.520 342 P HA 0.320 nan 4.420 nan 0.000 0.275 342 P C 0.232 177.392 177.300 -0.234 0.000 1.266 342 P CA 0.828 63.699 63.100 -0.382 0.000 0.793 342 P CB 1.572 33.039 31.700 -0.388 0.000 1.074 343 G N -0.511 108.211 108.800 -0.131 0.000 2.617 343 G HA2 -0.122 3.839 3.960 0.002 0.000 0.197 343 G HA3 -0.122 3.839 3.960 0.002 0.000 0.197 343 G C -0.040 174.849 174.900 -0.018 0.000 1.017 343 G CA -0.361 44.709 45.100 -0.050 0.000 0.713 343 G HN 0.619 nan 8.290 nan 0.000 0.481 344 N N 0.996 119.686 118.700 -0.015 0.000 2.397 344 N HA 0.462 5.203 4.740 0.002 0.000 0.291 344 N C -1.688 173.821 175.510 -0.001 0.000 1.065 344 N CA -0.550 52.504 53.050 0.005 0.000 0.884 344 N CB 1.736 40.239 38.487 0.028 0.000 1.551 344 N HN 0.200 nan 8.380 nan 0.000 0.487 345 N N 0.439 119.148 118.700 0.015 0.000 2.362 345 N HA 0.350 5.092 4.740 0.002 0.000 0.299 345 N C -0.383 175.169 175.510 0.070 0.000 1.170 345 N CA -0.464 52.609 53.050 0.038 0.000 0.825 345 N CB 0.926 39.445 38.487 0.053 0.000 1.299 345 N HN 0.518 nan 8.380 nan 0.000 0.502 346 N N -0.254 118.511 118.700 0.108 0.000 2.714 346 N HA -0.252 4.490 4.740 0.002 0.000 0.252 346 N C -1.053 174.500 175.510 0.071 0.000 1.014 346 N CA 0.563 53.667 53.050 0.089 0.000 0.735 346 N CB -0.692 37.840 38.487 0.074 0.000 0.924 346 N HN 0.538 nan 8.380 nan 0.000 0.540 347 N N -1.084 117.664 118.700 0.079 0.000 3.227 347 N HA 0.754 5.495 4.740 0.002 0.000 0.241 347 N C -0.625 174.941 175.510 0.094 0.000 1.480 347 N CA 0.437 53.536 53.050 0.082 0.000 0.886 347 N CB 1.548 40.076 38.487 0.069 0.000 1.406 347 N HN 0.248 nan 8.380 nan 0.000 0.514 348 G N -0.818 108.043 108.800 0.103 0.000 2.323 348 G HA2 0.472 4.434 3.960 0.002 0.000 0.291 348 G HA3 0.472 4.434 3.960 0.002 0.000 0.291 348 G C -2.056 172.915 174.900 0.120 0.000 1.278 348 G CA 0.194 45.355 45.100 0.102 0.000 0.860 348 G HN 0.971 nan 8.290 nan 0.000 0.504 349 V N -0.186 119.779 119.914 0.084 0.000 3.048 349 V HA 0.702 4.823 4.120 0.002 0.000 0.303 349 V C -0.396 175.620 176.094 -0.130 0.000 1.214 349 V CA -0.781 61.562 62.300 0.073 0.000 0.984 349 V CB 1.907 33.833 31.823 0.172 0.000 1.054 349 V HN 1.074 nan 8.190 nan 0.000 0.430 350 K N 3.451 123.510 120.400 -0.568 0.000 2.401 350 K HA 0.596 4.918 4.320 0.002 0.000 0.278 350 K C 0.040 176.525 176.600 -0.192 0.000 1.018 350 K CA 0.861 56.827 56.287 -0.536 0.000 0.981 350 K CB 0.770 32.639 32.500 -1.050 0.000 0.933 350 K HN 1.030 nan 8.250 nan 0.000 0.477 351 G N 2.437 111.202 108.800 -0.059 0.000 2.827 351 G HA2 0.686 4.648 3.960 0.002 0.000 0.296 351 G HA3 0.686 4.648 3.960 0.002 0.000 0.296 351 G C -1.575 173.399 174.900 0.123 0.000 1.362 351 G CA -0.810 44.327 45.100 0.062 0.000 0.809 351 G HN 0.668 nan 8.290 nan 0.000 0.522 352 F N -1.259 118.646 119.950 -0.076 0.000 2.817 352 F HA 0.865 5.393 4.527 0.003 0.000 0.317 352 F C -0.546 175.194 175.800 -0.099 0.000 1.168 352 F CA -0.721 57.217 58.000 -0.103 0.000 0.911 352 F CB 1.548 40.462 39.000 -0.145 0.000 1.337 352 F HN 1.223 nan 8.300 nan 0.000 0.464 353 S N -0.327 115.211 115.700 -0.269 0.000 2.587 353 S HA 0.687 5.158 4.470 0.002 0.000 0.269 353 S C -2.457 172.083 174.600 -0.100 0.000 1.154 353 S CA -0.797 57.237 58.200 -0.276 0.000 0.824 353 S CB 1.519 64.628 63.200 -0.151 0.000 1.118 353 S HN 0.862 nan 8.310 nan 0.000 0.462 354 Y N 0.684 121.066 120.300 0.137 0.000 2.338 354 Y HA 0.561 5.113 4.550 0.002 0.000 0.328 354 Y C -0.606 175.395 175.900 0.169 0.000 0.965 354 Y CA -0.716 57.422 58.100 0.063 0.000 1.208 354 Y CB 1.679 40.151 38.460 0.019 0.000 1.132 354 Y HN 0.601 nan 8.280 nan 0.000 0.469 355 L N 4.292 125.720 121.223 0.342 0.000 2.283 355 L HA 0.410 4.751 4.340 0.002 0.000 0.281 355 L C -0.569 176.455 176.870 0.256 0.000 1.033 355 L CA -0.202 54.786 54.840 0.248 0.000 0.848 355 L CB 0.860 43.031 42.059 0.186 0.000 1.226 355 L HN 0.550 nan 8.230 nan 0.000 0.429 356 D N 2.708 123.233 120.400 0.207 0.000 2.968 356 D HA 0.404 5.045 4.640 0.002 0.000 0.301 356 D C 0.734 177.106 176.300 0.119 0.000 1.226 356 D CA 0.631 54.736 54.000 0.175 0.000 0.746 356 D CB 0.698 41.614 40.800 0.194 0.000 1.278 356 D HN 0.614 nan 8.370 nan 0.000 0.544 357 G N 0.178 109.033 108.800 0.092 0.000 2.591 357 G HA2 -0.371 3.590 3.960 0.002 0.000 0.298 357 G HA3 -0.371 3.590 3.960 0.002 0.000 0.298 357 G C 1.390 176.319 174.900 0.049 0.000 1.195 357 G CA 1.198 46.334 45.100 0.060 0.000 0.989 357 G HN 0.981 nan 8.290 nan 0.000 0.551 358 V N -1.363 118.575 119.914 0.039 0.000 2.809 358 V HA 0.130 4.252 4.120 0.002 0.000 0.256 358 V C 1.693 177.809 176.094 0.036 0.000 1.080 358 V CA 2.585 64.898 62.300 0.021 0.000 1.102 358 V CB -0.512 31.323 31.823 0.021 0.000 0.705 358 V HN 0.719 nan 8.190 nan 0.000 0.475 359 N N 1.221 119.973 118.700 0.086 0.000 2.878 359 N HA 0.091 4.832 4.740 0.002 0.000 0.282 359 N C -0.224 175.430 175.510 0.241 0.000 1.284 359 N CA 0.186 53.333 53.050 0.161 0.000 1.053 359 N CB -0.703 37.860 38.487 0.127 0.000 1.382 359 N HN 0.565 nan 8.380 nan 0.000 0.529 360 T N 0.403 115.043 114.554 0.144 0.000 2.767 360 T HA 0.344 4.696 4.350 0.002 0.000 0.284 360 T C -0.945 173.826 174.700 0.118 0.000 0.973 360 T CA -0.212 61.991 62.100 0.171 0.000 0.996 360 T CB 0.508 69.418 68.868 0.071 0.000 0.927 360 T HN 0.191 nan 8.240 nan 0.000 0.456 361 W N 3.249 124.639 121.300 0.151 0.000 2.739 361 W HA 0.630 5.292 4.660 0.003 0.000 0.331 361 W C -1.012 175.513 176.519 0.010 0.000 1.049 361 W CA -0.825 56.612 57.345 0.154 0.000 1.234 361 W CB 1.186 30.878 29.460 0.387 0.000 1.404 361 W HN 0.349 nan 8.180 nan 0.000 0.477 362 L N 3.238 124.513 121.223 0.087 0.000 2.329 362 L HA 0.876 5.217 4.340 0.002 0.000 0.279 362 L C 0.647 177.323 176.870 -0.322 0.000 1.014 362 L CA -1.013 53.724 54.840 -0.173 0.000 0.814 362 L CB 1.321 43.282 42.059 -0.163 0.000 1.257 362 L HN 0.553 nan 8.230 nan 0.000 0.424 363 G N 2.011 110.417 108.800 -0.657 0.000 2.400 363 G HA2 0.817 4.778 3.960 0.002 0.000 0.333 363 G HA3 0.817 4.778 3.960 0.002 0.000 0.333 363 G C -0.960 173.586 174.900 -0.589 0.000 1.143 363 G CA -0.496 44.205 45.100 -0.666 0.000 0.914 363 G HN 0.804 nan 8.290 nan 0.000 0.480 364 R N -0.843 119.124 120.500 -0.888 0.000 2.709 364 R HA 0.539 4.881 4.340 0.002 0.000 0.270 364 R C -0.505 175.315 176.300 -0.800 0.000 1.038 364 R CA -0.773 54.941 56.100 -0.644 0.000 0.872 364 R CB 0.353 30.451 30.300 -0.337 0.000 1.259 364 R HN 0.679 nan 8.270 nan 0.000 0.473 365 T N -0.584 113.775 114.554 -0.325 0.000 2.898 365 T HA 0.279 4.630 4.350 0.002 0.000 0.301 365 T C 1.428 176.056 174.700 -0.120 0.000 1.049 365 T CA -0.686 61.345 62.100 -0.114 0.000 1.095 365 T CB 0.591 69.500 68.868 0.068 0.000 0.976 365 T HN 0.556 nan 8.240 nan 0.000 0.539 366 I N 0.879 121.416 120.570 -0.055 0.000 2.333 366 I HA -0.030 4.141 4.170 0.002 0.000 0.246 366 I C 1.966 178.070 176.117 -0.022 0.000 1.106 366 I CA 0.538 61.810 61.300 -0.047 0.000 1.411 366 I CB -0.279 37.709 38.000 -0.020 0.000 1.082 366 I HN 0.694 nan 8.210 nan 0.000 0.420 367 S N 1.312 117.017 115.700 0.009 0.000 2.562 367 S HA 0.116 4.587 4.470 0.002 0.000 0.281 367 S C 1.051 175.665 174.600 0.024 0.000 1.333 367 S CA -0.482 57.731 58.200 0.023 0.000 1.052 367 S CB 0.659 63.893 63.200 0.056 0.000 0.884 367 S HN 0.336 nan 8.310 nan 0.000 0.506 368 I N 1.974 122.556 120.570 0.019 0.000 3.728 368 I HA 0.366 4.538 4.170 0.002 0.000 0.307 368 I C 1.414 177.554 176.117 0.037 0.000 1.276 368 I CA 0.458 61.769 61.300 0.019 0.000 1.285 368 I CB -0.160 37.846 38.000 0.008 0.000 1.038 368 I HN 0.546 nan 8.210 nan 0.000 0.445 369 A N 0.923 123.772 122.820 0.050 0.000 2.035 369 A HA 0.383 4.705 4.320 0.002 0.000 0.208 369 A C 1.198 178.833 177.584 0.086 0.000 1.206 369 A CA 0.743 52.816 52.037 0.060 0.000 0.773 369 A CB -0.101 18.932 19.000 0.055 0.000 0.878 369 A HN 0.559 nan 8.150 nan 0.000 0.469 370 S N -1.440 114.330 115.700 0.117 0.000 2.685 370 S HA 0.575 5.046 4.470 0.002 0.000 0.282 370 S C -0.708 174.016 174.600 0.206 0.000 1.159 370 S CA -0.834 57.466 58.200 0.166 0.000 0.833 370 S CB 0.880 64.223 63.200 0.237 0.000 1.151 370 S HN 0.219 nan 8.310 nan 0.000 0.485 371 R N 1.139 121.787 120.500 0.247 0.000 3.710 371 R HA 0.417 4.758 4.340 0.002 0.000 0.201 371 R C -0.378 176.176 176.300 0.422 0.000 1.641 371 R CA -0.023 56.246 56.100 0.283 0.000 1.390 371 R CB -0.066 30.374 30.300 0.234 0.000 1.341 371 R HN 0.483 nan 8.270 nan 0.000 0.728 372 S N 0.570 116.458 115.700 0.313 0.000 2.532 372 S HA 0.665 5.136 4.470 0.002 0.000 0.299 372 S C -0.048 174.627 174.600 0.126 0.000 1.105 372 S CA 0.089 58.412 58.200 0.206 0.000 1.018 372 S CB 1.462 64.701 63.200 0.066 0.000 1.021 372 S HN 0.818 nan 8.310 nan 0.000 0.483 373 G N 2.514 111.380 108.800 0.109 0.000 2.880 373 G HA2 -0.147 3.814 3.960 0.002 0.000 0.617 373 G HA3 -0.147 3.814 3.960 0.002 0.000 0.617 373 G C -1.290 173.745 174.900 0.226 0.000 1.493 373 G CA -0.074 45.098 45.100 0.121 0.000 0.916 373 G HN 1.124 nan 8.290 nan 0.000 0.553 374 Y N 0.447 120.796 120.300 0.081 0.000 2.424 374 Y HA 0.529 5.081 4.550 0.002 0.000 0.323 374 Y C -0.312 175.632 175.900 0.075 0.000 1.174 374 Y CA -0.130 58.019 58.100 0.081 0.000 1.060 374 Y CB 1.524 40.060 38.460 0.127 0.000 1.314 374 Y HN 1.067 nan 8.280 nan 0.000 0.439 375 E N 4.999 125.017 120.200 -0.302 0.000 2.408 375 E HA 0.615 4.967 4.350 0.002 0.000 0.275 375 E C -1.695 174.792 176.600 -0.187 0.000 0.935 375 E CA -1.306 55.040 56.400 -0.090 0.000 0.775 375 E CB 2.432 32.096 29.700 -0.059 0.000 1.277 375 E HN 0.351 nan 8.360 nan 0.000 0.455 376 M N 2.284 121.893 119.600 0.014 0.000 2.364 376 M HA 0.469 4.951 4.480 0.002 0.000 0.334 376 M C -1.022 175.456 176.300 0.297 0.000 1.107 376 M CA -0.763 54.582 55.300 0.075 0.000 0.988 376 M CB 1.057 33.671 32.600 0.025 0.000 1.673 376 M HN 0.606 nan 8.290 nan 0.000 0.441 377 L N 2.437 123.775 121.223 0.192 0.000 2.381 377 L HA 0.506 4.848 4.340 0.002 0.000 0.274 377 L C 0.014 176.705 176.870 -0.299 0.000 0.988 377 L CA -0.702 54.122 54.840 -0.025 0.000 0.824 377 L CB 2.310 44.312 42.059 -0.095 0.000 1.263 377 L HN 0.623 nan 8.230 nan 0.000 0.410 378 K N 2.984 122.862 120.400 -0.869 0.000 2.316 378 K HA 0.453 4.774 4.320 0.002 0.000 0.289 378 K C -1.171 175.107 176.600 -0.536 0.000 1.070 378 K CA -0.321 55.219 56.287 -1.246 0.000 0.928 378 K CB 0.876 32.407 32.500 -1.615 0.000 1.039 378 K HN 0.394 nan 8.250 nan 0.000 0.480 379 V N 7.620 127.321 119.914 -0.355 0.000 2.327 379 V HA 0.225 4.347 4.120 0.002 0.000 0.272 379 V C -2.351 173.659 176.094 -0.140 0.000 1.019 379 V CA -2.084 60.096 62.300 -0.199 0.000 0.814 379 V CB 1.006 32.743 31.823 -0.142 0.000 1.040 379 V HN 0.810 nan 8.190 nan 0.000 0.440 380 P HA 0.079 nan 4.420 nan 0.000 0.261 380 P C 0.551 177.828 177.300 -0.039 0.000 1.183 380 P CA 0.634 63.692 63.100 -0.070 0.000 0.761 380 P CB 0.136 31.799 31.700 -0.061 0.000 0.785 381 N N 1.354 120.048 118.700 -0.010 0.000 2.714 381 N HA -0.263 4.479 4.740 0.002 0.000 0.250 381 N C 1.096 176.605 175.510 -0.002 0.000 1.117 381 N CA 1.012 54.064 53.050 0.003 0.000 0.719 381 N CB -1.496 36.991 38.487 0.000 0.000 1.081 381 N HN 0.521 nan 8.380 nan 0.000 0.557 382 A N 0.555 123.369 122.820 -0.010 0.000 1.927 382 A HA -0.196 4.126 4.320 0.002 0.000 0.220 382 A C 2.291 179.877 177.584 0.003 0.000 1.185 382 A CA 1.894 53.921 52.037 -0.017 0.000 0.639 382 A CB -0.363 18.621 19.000 -0.027 0.000 0.820 382 A HN 0.330 nan 8.150 nan 0.000 0.451 383 L N 0.107 121.344 121.223 0.023 0.000 2.079 383 L HA -0.125 4.216 4.340 0.002 0.000 0.210 383 L C 2.458 179.347 176.870 0.031 0.000 1.081 383 L CA 2.944 57.804 54.840 0.033 0.000 0.752 383 L CB -0.533 41.554 42.059 0.045 0.000 0.896 383 L HN 0.588 nan 8.230 nan 0.000 0.433 384 T N -5.137 109.432 114.554 0.024 0.000 3.001 384 T HA 0.130 4.481 4.350 0.002 0.000 0.251 384 T C 0.460 175.167 174.700 0.012 0.000 1.040 384 T CA -0.064 62.048 62.100 0.021 0.000 0.985 384 T CB -0.165 68.716 68.868 0.021 0.000 1.011 384 T HN 0.228 nan 8.240 nan 0.000 0.509 385 D N 2.824 123.226 120.400 0.003 0.000 2.427 385 D HA 0.209 4.850 4.640 0.002 0.000 0.226 385 D C 0.245 176.537 176.300 -0.013 0.000 1.076 385 D CA -0.616 53.380 54.000 -0.006 0.000 0.849 385 D CB 1.291 42.084 40.800 -0.012 0.000 1.052 385 D HN 0.227 nan 8.370 nan 0.000 0.515 386 D N 2.625 123.019 120.400 -0.010 0.000 2.378 386 D HA -0.084 4.558 4.640 0.002 0.000 0.227 386 D C 0.525 176.806 176.300 -0.032 0.000 1.012 386 D CA 0.603 54.593 54.000 -0.017 0.000 0.905 386 D CB 0.119 40.917 40.800 -0.004 0.000 0.895 386 D HN 0.340 nan 8.370 nan 0.000 0.532 387 K N -0.162 120.218 120.400 -0.033 0.000 2.477 387 K HA 0.101 4.422 4.320 0.002 0.000 0.208 387 K C -0.046 176.525 176.600 -0.048 0.000 1.117 387 K CA -0.151 56.112 56.287 -0.040 0.000 1.039 387 K CB 0.967 33.449 32.500 -0.029 0.000 0.937 387 K HN 0.110 nan 8.250 nan 0.000 0.570 388 S N 1.748 117.419 115.700 -0.048 0.000 2.546 388 S HA 0.127 4.599 4.470 0.002 0.000 0.290 388 S C 0.012 174.569 174.600 -0.071 0.000 1.290 388 S CA -0.134 58.033 58.200 -0.055 0.000 1.069 388 S CB 0.824 63.993 63.200 -0.052 0.000 0.846 388 S HN -0.017 nan 8.310 nan 0.000 0.495 389 K N 1.958 122.315 120.400 -0.073 0.000 2.395 389 K HA 0.572 4.894 4.320 0.002 0.000 0.245 389 K C -3.033 173.510 176.600 -0.096 0.000 1.017 389 K CA -2.407 53.831 56.287 -0.081 0.000 0.852 389 K CB 1.066 33.526 32.500 -0.068 0.000 1.311 389 K HN 0.311 nan 8.250 nan 0.000 0.452 390 P HA 0.061 nan 4.420 nan 0.000 0.268 390 P C 0.350 177.582 177.300 -0.113 0.000 1.205 390 P CA 0.168 63.191 63.100 -0.128 0.000 0.771 390 P CB 0.441 32.075 31.700 -0.110 0.000 0.858 391 T N -1.717 112.748 114.554 -0.148 0.000 3.003 391 T HA 0.224 4.576 4.350 0.002 0.000 0.261 391 T C 0.315 174.965 174.700 -0.083 0.000 1.003 391 T CA -0.014 62.024 62.100 -0.102 0.000 0.917 391 T CB 0.287 69.097 68.868 -0.097 0.000 1.084 391 T HN 0.494 nan 8.240 nan 0.000 0.522 395 Q N -0.319 119.753 119.800 0.452 0.000 2.281 395 Q HA 0.551 4.892 4.340 0.002 0.000 0.263 395 Q C -1.089 175.091 176.000 0.301 0.000 0.989 395 Q CA -0.531 55.513 55.803 0.402 0.000 0.852 395 Q CB 1.969 31.019 28.738 0.520 0.000 1.337 395 Q HN 0.565 nan 8.270 nan 0.000 0.418 396 T N 4.897 119.606 114.554 0.258 0.000 2.869 396 T HA 0.275 4.627 4.350 0.002 0.000 0.295 396 T C 0.870 175.748 174.700 0.297 0.000 0.987 396 T CA -0.301 61.932 62.100 0.222 0.000 1.109 396 T CB 0.491 69.460 68.868 0.168 0.000 0.932 396 T HN 0.492 nan 8.240 nan 0.000 0.518 397 I N 2.194 122.960 120.570 0.326 0.000 3.300 397 I HA 0.206 4.378 4.170 0.002 0.000 0.279 397 I C 0.412 176.755 176.117 0.377 0.000 1.172 397 I CA 0.637 62.196 61.300 0.431 0.000 1.431 397 I CB 0.009 38.317 38.000 0.514 0.000 1.240 397 I HN 0.291 nan 8.210 nan 0.000 0.453 398 V N 2.945 123.038 119.914 0.300 0.000 2.686 398 V HA 0.384 4.505 4.120 0.002 0.000 0.306 398 V C 0.041 176.212 176.094 0.129 0.000 1.065 398 V CA -0.750 61.676 62.300 0.210 0.000 0.894 398 V CB 2.792 34.760 31.823 0.242 0.000 1.004 398 V HN 0.034 nan 8.190 nan 0.000 0.424 399 L N 2.750 124.005 121.223 0.052 0.000 2.467 399 L HA 0.211 4.553 4.340 0.002 0.000 0.270 399 L C 1.749 178.607 176.870 -0.019 0.000 1.205 399 L CA 0.246 55.092 54.840 0.010 0.000 0.828 399 L CB 0.160 42.202 42.059 -0.029 0.000 1.101 399 L HN 0.784 nan 8.230 nan 0.000 0.479 400 N N 0.063 118.744 118.700 -0.032 0.000 2.520 400 N HA -0.123 4.618 4.740 0.002 0.000 0.185 400 N C 0.943 176.361 175.510 -0.153 0.000 1.068 400 N CA 1.062 54.074 53.050 -0.063 0.000 0.911 400 N CB 0.273 38.733 38.487 -0.045 0.000 0.961 400 N HN 0.807 nan 8.380 nan 0.000 0.446 401 T N -3.082 111.374 114.554 -0.162 0.000 3.188 401 T HA 0.198 4.550 4.350 0.002 0.000 0.250 401 T C -0.194 174.295 174.700 -0.352 0.000 1.077 401 T CA -0.207 61.746 62.100 -0.245 0.000 0.967 401 T CB 0.315 69.087 68.868 -0.162 0.000 1.006 401 T HN -0.043 nan 8.240 nan 0.000 0.552 402 D N 0.202 120.414 120.400 -0.313 0.000 2.527 402 D HA 0.302 4.944 4.640 0.002 0.000 0.233 402 D C -0.962 175.184 176.300 -0.257 0.000 1.063 402 D CA -0.681 53.134 54.000 -0.307 0.000 0.880 402 D CB 1.545 42.289 40.800 -0.095 0.000 1.457 402 D HN 0.349 nan 8.370 nan 0.000 0.475 403 W N 1.409 122.743 121.300 0.056 0.000 2.238 403 W HA 0.227 4.889 4.660 0.002 0.000 0.321 403 W C 1.342 177.919 176.519 0.097 0.000 1.293 403 W CA -0.333 57.052 57.345 0.066 0.000 1.204 403 W CB 0.808 30.295 29.460 0.044 0.000 1.167 403 W HN 0.281 nan 8.180 nan 0.000 0.553 404 S N 2.025 117.973 115.700 0.413 0.000 3.831 404 S HA 0.980 5.452 4.470 0.002 0.000 0.222 404 S C 0.285 175.052 174.600 0.278 0.000 1.036 404 S CA -0.111 58.276 58.200 0.311 0.000 1.519 404 S CB 1.290 64.701 63.200 0.351 0.000 1.039 404 S HN 0.888 nan 8.310 nan 0.000 0.690 405 G N -0.696 108.272 108.800 0.281 0.000 2.491 405 G HA2 0.289 4.250 3.960 0.002 0.000 0.183 405 G HA3 0.289 4.250 3.960 0.002 0.000 0.183 405 G C -1.664 173.468 174.900 0.387 0.000 1.221 405 G CA -0.765 44.504 45.100 0.281 0.000 0.996 405 G HN 0.538 nan 8.290 nan 0.000 0.474 406 Y N 1.635 122.031 120.300 0.160 0.000 2.550 406 Y HA 0.493 5.045 4.550 0.002 0.000 0.343 406 Y C 1.275 177.239 175.900 0.106 0.000 1.245 406 Y CA -0.215 57.989 58.100 0.173 0.000 1.462 406 Y CB 0.932 39.527 38.460 0.226 0.000 1.340 406 Y HN 0.856 nan 8.280 nan 0.000 0.604 407 S N -0.060 115.705 115.700 0.108 0.000 2.556 407 S HA 0.932 5.403 4.470 0.002 0.000 0.271 407 S C -0.519 173.859 174.600 -0.371 0.000 1.135 407 S CA -0.378 57.653 58.200 -0.282 0.000 0.858 407 S CB 2.149 65.292 63.200 -0.096 0.000 1.114 407 S HN 1.034 nan 8.310 nan 0.000 0.468 408 G N 0.527 108.681 108.800 -1.076 0.000 2.649 408 G HA2 0.670 4.632 3.960 0.002 0.000 0.290 408 G HA3 0.670 4.632 3.960 0.002 0.000 0.290 408 G C -0.996 173.544 174.900 -0.601 0.000 1.426 408 G CA -0.381 44.414 45.100 -0.508 0.000 0.794 408 G HN 1.381 nan 8.290 nan 0.000 0.483 409 S N -1.003 114.576 115.700 -0.203 0.000 2.608 409 S HA 0.911 5.383 4.470 0.002 0.000 0.291 409 S C -0.655 174.099 174.600 0.258 0.000 1.146 409 S CA -0.618 57.518 58.200 -0.108 0.000 1.043 409 S CB 1.436 64.563 63.200 -0.120 0.000 1.037 409 S HN 1.833 nan 8.310 nan 0.000 0.520 410 F N -1.326 118.689 119.950 0.109 0.000 2.744 410 F HA 0.755 5.283 4.527 0.002 0.000 0.311 410 F C -1.040 174.814 175.800 0.090 0.000 1.144 410 F CA -1.157 56.912 58.000 0.115 0.000 0.938 410 F CB 0.774 39.849 39.000 0.126 0.000 1.292 410 F HN 0.641 nan 8.300 nan 0.000 0.444 411 M N -0.631 118.998 119.600 0.049 0.000 2.602 411 M HA 0.214 4.696 4.480 0.002 0.000 0.488 411 M C -0.744 175.601 176.300 0.074 0.000 2.062 411 M CA -0.346 54.881 55.300 -0.121 0.000 0.829 411 M CB 0.769 33.287 32.600 -0.136 0.000 3.607 411 M HN 0.797 nan 8.290 nan 0.000 0.640 412 W N 0.946 122.302 121.300 0.094 0.000 4.733 412 W HA -0.209 4.452 4.660 0.002 0.000 0.328 412 W C 0.226 176.800 176.519 0.092 0.000 1.178 412 W CA 0.682 58.082 57.345 0.092 0.000 0.813 412 W CB -2.248 27.236 29.460 0.040 0.000 2.233 412 W HN 0.667 nan 8.180 nan 0.000 1.563 413 A N 0.511 123.465 122.820 0.222 0.000 2.296 413 A HA 0.415 4.736 4.320 0.002 0.000 0.264 413 A C 0.872 178.531 177.584 0.126 0.000 1.097 413 A CA 0.017 52.156 52.037 0.169 0.000 0.811 413 A CB 0.579 19.664 19.000 0.142 0.000 1.072 413 A HN 0.066 nan 8.150 nan 0.000 0.495 414 E N -0.629 119.627 120.200 0.092 0.000 2.359 414 E HA 0.541 4.893 4.350 0.002 0.000 0.255 414 E C 0.601 177.222 176.600 0.036 0.000 1.191 414 E CA 0.786 57.223 56.400 0.061 0.000 0.952 414 E CB 0.637 30.366 29.700 0.049 0.000 1.152 414 E HN 1.577 nan 8.360 nan 0.000 0.496 415 G N 0.490 109.298 108.800 0.014 0.000 2.566 415 G HA2 -0.189 3.772 3.960 0.002 0.000 0.599 415 G HA3 -0.189 3.772 3.960 0.002 0.000 0.599 415 G C -0.170 174.707 174.900 -0.038 0.000 1.292 415 G CA -0.167 44.927 45.100 -0.010 0.000 0.922 415 G HN 0.423 nan 8.290 nan 0.000 0.514 416 E N -0.939 119.224 120.200 -0.060 0.000 2.481 416 E HA 0.369 4.720 4.350 0.002 0.000 0.198 416 E C 0.900 177.405 176.600 -0.159 0.000 1.027 416 E CA 0.698 57.041 56.400 -0.095 0.000 0.900 416 E CB 0.246 29.904 29.700 -0.069 0.000 0.993 416 E HN 1.014 nan 8.360 nan 0.000 0.482 417 c N -1.539 116.967 118.600 -0.156 0.000 3.171 417 c HA 0.593 5.164 4.570 0.002 0.000 0.308 417 c C -0.903 173.105 174.090 -0.136 0.000 1.334 417 c CA -1.472 54.735 56.329 -0.204 0.000 1.473 417 c CB 0.230 42.669 42.510 -0.119 0.000 1.866 417 c HN -0.012 nan 8.230 nan 0.000 0.465 418 Y N 0.864 121.131 120.300 -0.055 0.000 2.327 418 Y HA 0.540 5.092 4.550 0.002 0.000 0.336 418 Y C 0.962 176.785 175.900 -0.128 0.000 1.035 418 Y CA -0.303 57.754 58.100 -0.072 0.000 1.165 418 Y CB 0.548 38.986 38.460 -0.036 0.000 1.181 418 Y HN 0.734 nan 8.280 nan 0.000 0.494 419 R N 2.838 123.348 120.500 0.016 0.000 2.210 419 R HA 0.601 4.943 4.340 0.002 0.000 0.338 419 R C -0.347 175.789 176.300 -0.273 0.000 1.062 419 R CA -0.543 55.469 56.100 -0.147 0.000 0.902 419 R CB 0.249 30.479 30.300 -0.117 0.000 1.050 419 R HN 0.846 nan 8.270 nan 0.000 0.461 420 A N 4.174 126.733 122.820 -0.434 0.000 2.540 420 A HA 0.226 4.547 4.320 0.002 0.000 0.239 420 A C -0.357 176.968 177.584 -0.431 0.000 1.061 420 A CA -0.159 51.468 52.037 -0.684 0.000 0.758 420 A CB 0.057 18.253 19.000 -1.340 0.000 0.991 420 A HN 0.878 nan 8.150 nan 0.000 0.502 421 c N 0.907 119.239 118.600 -0.447 0.000 3.080 421 c HA 0.934 5.505 4.570 0.002 0.000 0.307 421 c C -0.587 173.217 174.090 -0.477 0.000 1.311 421 c CA -0.512 55.431 56.329 -0.644 0.000 1.533 421 c CB 1.147 42.700 42.510 -1.596 0.000 1.970 421 c HN 1.022 nan 8.230 nan 0.000 0.467 422 F N -0.236 119.391 119.950 -0.539 0.000 2.713 422 F HA 0.792 5.320 4.527 0.002 0.000 0.311 422 F C -1.320 174.417 175.800 -0.105 0.000 1.141 422 F CA -1.221 56.461 58.000 -0.531 0.000 0.939 422 F CB 0.857 39.142 39.000 -1.191 0.000 1.325 422 F HN 0.722 nan 8.300 nan 0.000 0.453 423 Y N -0.195 120.120 120.300 0.025 0.000 2.570 423 Y HA 0.896 5.448 4.550 0.002 0.000 0.345 423 Y C -1.975 173.926 175.900 0.002 0.000 1.014 423 Y CA -1.899 56.165 58.100 -0.061 0.000 1.063 423 Y CB 1.708 40.113 38.460 -0.091 0.000 1.272 423 Y HN 0.600 nan 8.280 nan 0.000 0.477 424 V N 2.074 122.002 119.914 0.022 0.000 2.588 424 V HA 0.295 4.416 4.120 0.002 0.000 0.304 424 V C -0.624 175.555 176.094 0.141 0.000 1.042 424 V CA -1.000 61.260 62.300 -0.067 0.000 0.877 424 V CB 1.595 33.278 31.823 -0.234 0.000 0.996 424 V HN 0.894 nan 8.190 nan 0.000 0.425 425 E N 4.635 124.963 120.200 0.214 0.000 2.229 425 E HA 0.410 4.762 4.350 0.002 0.000 0.283 425 E C -1.227 175.466 176.600 0.155 0.000 1.030 425 E CA -0.522 55.998 56.400 0.200 0.000 0.836 425 E CB 0.913 30.759 29.700 0.244 0.000 1.068 425 E HN 0.636 nan 8.360 nan 0.000 0.401 426 L N 6.981 128.287 121.223 0.137 0.000 2.321 426 L HA 0.381 4.722 4.340 0.002 0.000 0.272 426 L C -0.081 176.879 176.870 0.149 0.000 1.050 426 L CA -0.553 54.387 54.840 0.166 0.000 0.893 426 L CB 0.372 42.531 42.059 0.166 0.000 1.272 426 L HN 0.520 nan 8.230 nan 0.000 0.435 427 I N 3.775 124.425 120.570 0.134 0.000 2.496 427 I HA 0.212 4.383 4.170 0.002 0.000 0.285 427 I C 0.296 176.435 176.117 0.037 0.000 1.080 427 I CA -0.043 61.290 61.300 0.056 0.000 1.404 427 I CB 0.300 38.287 38.000 -0.022 0.000 1.403 427 I HN 0.502 nan 8.210 nan 0.000 0.539 428 R N 4.146 124.679 120.500 0.055 0.000 2.807 428 R HA 0.780 5.121 4.340 0.002 0.000 0.276 428 R C 0.190 176.454 176.300 -0.060 0.000 0.979 428 R CA -0.428 55.698 56.100 0.043 0.000 0.928 428 R CB 1.503 31.936 30.300 0.223 0.000 1.191 428 R HN 0.897 nan 8.270 nan 0.000 0.471 429 G N 1.662 110.232 108.800 -0.382 0.000 2.484 429 G HA2 -0.244 3.718 3.960 0.002 0.000 0.225 429 G HA3 -0.244 3.718 3.960 0.002 0.000 0.225 429 G C -0.811 173.796 174.900 -0.489 0.000 1.250 429 G CA -0.659 44.034 45.100 -0.678 0.000 0.926 429 G HN 0.505 nan 8.290 nan 0.000 0.581 430 R N 1.589 121.839 120.500 -0.416 0.000 2.641 430 R HA 0.352 4.693 4.340 0.002 0.000 0.269 430 R C -1.161 174.968 176.300 -0.285 0.000 1.074 430 R CA -0.665 55.233 56.100 -0.337 0.000 1.133 430 R CB 0.863 30.995 30.300 -0.279 0.000 1.029 430 R HN 0.432 nan 8.270 nan 0.000 0.488 431 P HA -0.007 nan 4.420 nan 0.000 0.245 431 P C 0.141 177.249 177.300 -0.319 0.000 1.203 431 P CA 0.688 63.628 63.100 -0.267 0.000 0.792 431 P CB 0.451 32.034 31.700 -0.195 0.000 0.997 432 K N 0.739 120.867 120.400 -0.453 0.000 2.155 432 K HA -0.009 4.312 4.320 0.002 0.000 0.203 432 K C 0.671 177.040 176.600 -0.385 0.000 1.052 432 K CA 0.912 56.875 56.287 -0.539 0.000 0.948 432 K CB -0.066 31.699 32.500 -1.225 0.000 0.728 432 K HN 0.412 nan 8.250 nan 0.000 0.448 433 E N 1.810 121.760 120.200 -0.416 0.000 2.683 433 E HA 0.023 4.375 4.350 0.002 0.000 0.224 433 E C -0.641 175.714 176.600 -0.408 0.000 1.046 433 E CA -0.210 55.994 56.400 -0.326 0.000 0.811 433 E CB 0.713 30.227 29.700 -0.310 0.000 1.296 433 E HN 0.135 nan 8.360 nan 0.000 0.421 434 D N 1.363 121.549 120.400 -0.357 0.000 2.319 434 D HA -0.053 4.588 4.640 0.002 0.000 0.230 434 D C 0.923 176.919 176.300 -0.507 0.000 1.094 434 D CA 0.037 53.774 54.000 -0.439 0.000 0.856 434 D CB 0.230 40.808 40.800 -0.370 0.000 0.915 434 D HN 0.115 nan 8.370 nan 0.000 0.517 435 K N -0.024 120.132 120.400 -0.408 0.000 2.288 435 K HA 0.019 4.340 4.320 0.002 0.000 0.201 435 K C 0.879 177.209 176.600 -0.450 0.000 1.048 435 K CA 0.641 56.715 56.287 -0.355 0.000 0.956 435 K CB 0.306 32.683 32.500 -0.206 0.000 0.746 435 K HN 0.257 nan 8.250 nan 0.000 0.461 436 V N -3.266 116.297 119.914 -0.584 0.000 2.834 436 V HA 0.255 4.376 4.120 0.002 0.000 0.313 436 V C -0.038 175.615 176.094 -0.735 0.000 1.060 436 V CA -0.950 60.952 62.300 -0.664 0.000 0.989 436 V CB 1.104 32.212 31.823 -1.192 0.000 1.041 436 V HN 0.202 nan 8.190 nan 0.000 0.459 437 W N 1.012 122.121 121.300 -0.320 0.000 3.278 437 W HA 0.351 5.012 4.660 0.002 0.000 0.308 437 W C 0.699 177.173 176.519 -0.076 0.000 1.253 437 W CA -0.563 56.691 57.345 -0.151 0.000 1.759 437 W CB 0.286 29.734 29.460 -0.020 0.000 1.093 437 W HN 0.789 nan 8.180 nan 0.000 0.648 438 W N -0.387 120.951 121.300 0.063 0.000 2.703 438 W HA 0.784 5.445 4.660 0.003 0.000 0.359 438 W C -0.774 175.684 176.519 -0.102 0.000 1.168 438 W CA -1.021 56.316 57.345 -0.014 0.000 1.177 438 W CB 0.280 29.720 29.460 -0.033 0.000 1.434 438 W HN -0.531 nan 8.180 nan 0.000 0.618 439 T N 1.409 116.184 114.554 0.369 0.000 2.928 439 T HA 0.423 4.774 4.350 0.002 0.000 0.296 439 T C -0.894 173.963 174.700 0.261 0.000 1.000 439 T CA -0.198 62.034 62.100 0.221 0.000 0.989 439 T CB 2.118 70.994 68.868 0.014 0.000 1.005 439 T HN 0.525 nan 8.240 nan 0.000 0.442 440 S N 2.047 117.905 115.700 0.263 0.000 2.929 440 S HA 0.802 5.273 4.470 0.002 0.000 0.311 440 S C -1.794 172.844 174.600 0.063 0.000 1.213 440 S CA -0.719 57.523 58.200 0.070 0.000 0.908 440 S CB 1.251 64.374 63.200 -0.127 0.000 1.287 440 S HN 0.953 nan 8.310 nan 0.000 0.594 441 N N -0.369 118.343 118.700 0.020 0.000 3.227 441 N HA 0.394 5.135 4.740 0.002 0.000 0.241 441 N C -1.477 174.060 175.510 0.045 0.000 1.480 441 N CA -0.319 52.761 53.050 0.050 0.000 0.886 441 N CB 1.121 39.634 38.487 0.044 0.000 1.406 441 N HN 0.718 nan 8.380 nan 0.000 0.514 442 S N -0.456 115.291 115.700 0.078 0.000 2.745 442 S HA 0.809 5.281 4.470 0.002 0.000 0.306 442 S C -0.615 174.029 174.600 0.072 0.000 1.137 442 S CA -0.770 57.483 58.200 0.089 0.000 0.900 442 S CB 1.343 64.610 63.200 0.112 0.000 1.176 442 S HN 0.549 nan 8.310 nan 0.000 0.520 443 I N 0.709 121.309 120.570 0.051 0.000 2.608 443 I HA 0.674 4.845 4.170 0.002 0.000 0.295 443 I C -1.142 174.962 176.117 -0.022 0.000 1.049 443 I CA -1.099 60.158 61.300 -0.071 0.000 1.063 443 I CB 2.098 39.816 38.000 -0.470 0.000 1.248 443 I HN 0.526 nan 8.210 nan 0.000 0.424 444 V N 4.934 124.831 119.914 -0.028 0.000 2.789 444 V HA 0.793 4.915 4.120 0.002 0.000 0.311 444 V C -0.753 175.280 176.094 -0.102 0.000 1.073 444 V CA -0.069 62.202 62.300 -0.047 0.000 0.921 444 V CB 2.311 34.127 31.823 -0.013 0.000 1.009 444 V HN 0.886 nan 8.190 nan 0.000 0.426 445 S N 6.844 122.466 115.700 -0.129 0.000 2.540 445 S HA 0.851 5.322 4.470 0.002 0.000 0.275 445 S C -1.015 173.429 174.600 -0.260 0.000 1.123 445 S CA -0.875 57.252 58.200 -0.123 0.000 0.907 445 S CB 1.920 65.271 63.200 0.252 0.000 1.081 445 S HN 0.725 nan 8.310 nan 0.000 0.476 446 M N 1.363 120.583 119.600 -0.633 0.000 2.593 446 M HA 0.607 5.088 4.480 0.002 0.000 0.290 446 M C -1.328 174.643 176.300 -0.548 0.000 1.244 446 M CA -0.534 54.427 55.300 -0.566 0.000 0.857 446 M CB 2.484 34.718 32.600 -0.609 0.000 1.738 446 M HN 0.800 nan 8.290 nan 0.000 0.461 447 c N 0.162 118.433 118.600 -0.548 0.000 2.848 447 c HA 0.728 5.299 4.570 0.002 0.000 0.317 447 c C 0.315 174.149 174.090 -0.426 0.000 1.260 447 c CA -0.833 55.204 56.329 -0.487 0.000 1.656 447 c CB 2.132 44.289 42.510 -0.589 0.000 2.174 447 c HN 0.956 nan 8.230 nan 0.000 0.479 448 S N 0.986 116.384 115.700 -0.503 0.000 2.592 448 S HA 0.585 5.056 4.470 0.002 0.000 0.271 448 S C -0.350 174.017 174.600 -0.389 0.000 1.326 448 S CA -0.241 57.448 58.200 -0.851 0.000 1.024 448 S CB 1.201 63.681 63.200 -1.200 0.000 0.921 448 S HN 0.923 nan 8.310 nan 0.000 0.527 449 S N 0.086 115.537 115.700 -0.416 0.000 2.542 449 S HA 0.522 4.994 4.470 0.002 0.000 0.293 449 S C 0.895 175.297 174.600 -0.330 0.000 1.089 449 S CA -0.177 57.895 58.200 -0.213 0.000 0.961 449 S CB 1.325 64.472 63.200 -0.090 0.000 1.062 449 S HN 0.986 nan 8.310 nan 0.000 0.483 450 T N 0.307 114.719 114.554 -0.236 0.000 3.113 450 T HA 0.215 4.566 4.350 0.002 0.000 0.256 450 T C 0.386 174.932 174.700 -0.257 0.000 1.131 450 T CA 0.159 62.111 62.100 -0.246 0.000 1.074 450 T CB -0.158 68.623 68.868 -0.144 0.000 0.944 450 T HN 0.510 nan 8.240 nan 0.000 0.516 451 E N 0.948 121.030 120.200 -0.196 0.000 2.312 451 E HA 0.375 4.726 4.350 0.002 0.000 0.259 451 E C -1.023 175.446 176.600 -0.218 0.000 1.122 451 E CA -0.844 55.502 56.400 -0.090 0.000 0.922 451 E CB 0.551 30.249 29.700 -0.003 0.000 1.109 451 E HN 0.390 nan 8.360 nan 0.000 0.442 452 F N 1.217 121.181 119.950 0.023 0.000 2.318 452 F HA 0.257 4.786 4.527 0.003 0.000 0.356 452 F C 0.225 176.063 175.800 0.064 0.000 1.109 452 F CA -0.411 57.620 58.000 0.052 0.000 1.234 452 F CB 0.181 39.218 39.000 0.063 0.000 1.545 452 F HN -0.015 nan 8.300 nan 0.000 0.534 453 L N 1.797 123.116 121.223 0.160 0.000 2.417 453 L HA 0.412 4.753 4.340 0.002 0.000 0.268 453 L C 1.203 178.184 176.870 0.185 0.000 1.158 453 L CA -0.600 54.333 54.840 0.155 0.000 0.819 453 L CB 0.433 42.575 42.059 0.139 0.000 1.112 453 L HN 0.545 nan 8.230 nan 0.000 0.458 454 G N 1.547 110.439 108.800 0.153 0.000 2.554 454 G HA2 0.268 4.230 3.960 0.002 0.000 0.238 454 G HA3 0.268 4.230 3.960 0.002 0.000 0.238 454 G C -0.474 174.543 174.900 0.195 0.000 1.259 454 G CA -0.421 44.764 45.100 0.143 0.000 0.843 454 G HN 0.732 nan 8.290 nan 0.000 0.582 455 Q N -0.375 119.551 119.800 0.209 0.000 2.257 455 Q HA 0.606 4.947 4.340 0.002 0.000 0.262 455 Q C -1.404 174.779 176.000 0.305 0.000 0.997 455 Q CA -1.070 54.908 55.803 0.292 0.000 0.873 455 Q CB 2.297 31.213 28.738 0.297 0.000 1.312 455 Q HN 0.513 nan 8.270 nan 0.000 0.450 456 W N 2.127 123.499 121.300 0.121 0.000 2.992 456 W HA 0.363 5.024 4.660 0.002 0.000 0.342 456 W C -1.509 174.907 176.519 -0.171 0.000 1.176 456 W CA -1.021 56.254 57.345 -0.116 0.000 1.118 456 W CB 1.790 31.034 29.460 -0.360 0.000 1.457 456 W HN 0.882 nan 8.180 nan 0.000 0.573 457 D N 0.386 120.606 120.400 -0.299 0.000 2.228 457 D HA 0.313 4.955 4.640 0.002 0.000 0.247 457 D C -1.286 174.574 176.300 -0.734 0.000 0.995 457 D CA -0.408 53.429 54.000 -0.273 0.000 0.903 457 D CB 1.528 42.247 40.800 -0.135 0.000 1.205 457 D HN 0.367 nan 8.370 nan 0.000 0.459 458 W N 1.626 122.869 121.300 -0.096 0.000 2.433 458 W HA 0.291 4.953 4.660 0.003 0.000 0.288 458 W C -2.268 174.216 176.519 -0.058 0.000 0.986 458 W CA -1.550 55.725 57.345 -0.118 0.000 1.680 458 W CB 1.265 30.717 29.460 -0.013 0.000 1.615 458 W HN 0.173 nan 8.180 nan 0.000 0.416 459 P HA 0.058 nan 4.420 nan 0.000 0.276 459 P C 0.627 177.994 177.300 0.111 0.000 1.261 459 P CA 0.009 63.149 63.100 0.066 0.000 0.800 459 P CB 1.633 33.323 31.700 -0.017 0.000 1.066 460 D N 0.339 120.816 120.400 0.129 0.000 2.104 460 D HA -0.120 4.522 4.640 0.002 0.000 0.194 460 D C 1.435 177.812 176.300 0.129 0.000 0.994 460 D CA 2.653 56.740 54.000 0.145 0.000 0.830 460 D CB -0.644 40.258 40.800 0.170 0.000 0.959 460 D HN 0.670 nan 8.370 nan 0.000 0.452 461 G N -0.904 107.958 108.800 0.104 0.000 2.195 461 G HA2 -0.166 3.795 3.960 0.002 0.000 0.246 461 G HA3 -0.166 3.795 3.960 0.002 0.000 0.246 461 G C 0.401 175.374 174.900 0.122 0.000 0.984 461 G CA 0.469 45.622 45.100 0.089 0.000 0.633 461 G HN 0.778 nan 8.290 nan 0.000 0.525 462 A N 0.076 122.998 122.820 0.170 0.000 2.302 462 A HA 0.705 5.027 4.320 0.002 0.000 0.285 462 A C 0.366 178.057 177.584 0.178 0.000 1.105 462 A CA -0.048 52.133 52.037 0.239 0.000 0.816 462 A CB 0.551 19.767 19.000 0.360 0.000 1.067 462 A HN 0.288 nan 8.150 nan 0.000 0.489 463 K N 2.377 122.857 120.400 0.134 0.000 2.334 463 K HA 0.276 4.598 4.320 0.002 0.000 0.265 463 K C 0.443 177.107 176.600 0.108 0.000 1.039 463 K CA -0.610 55.622 56.287 -0.090 0.000 0.920 463 K CB 0.996 33.081 32.500 -0.692 0.000 1.160 463 K HN 0.613 nan 8.250 nan 0.000 0.451 464 I N 3.003 123.667 120.570 0.157 0.000 2.264 464 I HA -0.297 3.875 4.170 0.002 0.000 0.248 464 I C 2.145 178.408 176.117 0.244 0.000 1.111 464 I CA 1.592 63.038 61.300 0.242 0.000 1.382 464 I CB -0.426 37.599 38.000 0.041 0.000 1.060 464 I HN 0.688 nan 8.210 nan 0.000 0.418 465 E N 0.537 120.778 120.200 0.069 0.000 2.171 465 E HA -0.270 4.082 4.350 0.002 0.000 0.197 465 E C 2.043 178.762 176.600 0.198 0.000 0.997 465 E CA 1.488 57.928 56.400 0.067 0.000 0.810 465 E CB -1.057 28.623 29.700 -0.033 0.000 0.738 465 E HN 0.436 nan 8.360 nan 0.000 0.467 466 Y N -0.126 120.249 120.300 0.125 0.000 2.403 466 Y HA -0.037 4.514 4.550 0.002 0.000 0.291 466 Y C 1.883 177.751 175.900 -0.053 0.000 1.143 466 Y CA 0.156 58.252 58.100 -0.007 0.000 1.257 466 Y CB -0.716 37.672 38.460 -0.119 0.000 0.984 466 Y HN -0.001 nan 8.280 nan 0.000 0.550 467 F N -0.906 119.216 119.950 0.287 0.000 2.797 467 F HA 0.104 4.633 4.527 0.002 0.000 0.302 467 F C 1.006 176.928 175.800 0.203 0.000 1.130 467 F CA -0.056 58.110 58.000 0.277 0.000 1.387 467 F CB -0.137 39.117 39.000 0.424 0.000 1.107 467 F HN -0.192 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.396 121.223 0.289 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.951 54.840 0.184 0.000 0.813 468 L CB 0.000 42.130 42.059 0.119 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502