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 1qk2_1_A DATA FIRST_RESID 85 DATA SEQUENCE TATYSGNPFV GVTPWANAYY ASEVSSLAIP SLTGAMATAA AAVAKVPSFM DATA SEQUENCE WLDTLDKTPL MEQTLADIRT ANKNGGNYAG QFVVYDLPDR DcAALASNGE DATA SEQUENCE YSIADGGVAK YKNYIDTIRQ IVVEYSDIRT LLVIEPDSLA NLVTNLGTPK DATA SEQUENCE cANAQSAYLE CINYAVTQLN LPNVAMYLDA GHAGWLGWPA NQDPAAQLFA DATA SEQUENCE NVYKNASSPR ALRGLATNVA NYNGWNITSP PSYTQGNAVY NEKLYIHAIG DATA SEQUENCE PLLANHGWSN AFFITDQGRS GKQPTGQQQW GDWcNVIGTG FGIRPSANTG DATA SEQUENCE DSLLDSFVWV KPGGECDGTS DSSAPRFDSH cALPDALQPA PQAGAWFQAY DATA SEQUENCE FVQLLTNANP SFL 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.711 174.700 0.019 0.000 1.109 85 T CA 0.000 62.103 62.100 0.005 0.000 1.349 85 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 86 A N 3.278 126.119 122.820 0.036 0.000 2.990 86 A HA 0.545 4.865 4.320 -0.000 0.000 0.282 86 A C 1.071 178.721 177.584 0.111 0.000 1.688 86 A CA -0.224 51.844 52.037 0.053 0.000 1.391 86 A CB -0.870 18.153 19.000 0.038 0.000 1.112 86 A HN 0.855 nan 8.150 nan 0.000 0.588 87 T N -0.691 113.916 114.554 0.088 0.000 2.816 87 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 87 T C -0.222 174.583 174.700 0.176 0.000 0.993 87 T CA -0.109 62.046 62.100 0.091 0.000 0.994 87 T CB 0.704 69.559 68.868 -0.021 0.000 1.025 87 T HN 1.125 nan 8.240 nan 0.000 0.529 88 Y N -2.469 117.815 120.300 -0.028 0.000 2.689 88 Y HA 0.723 5.273 4.550 -0.000 0.000 0.333 88 Y C -1.270 174.614 175.900 -0.027 0.000 1.208 88 Y CA -1.412 56.671 58.100 -0.029 0.000 1.055 88 Y CB 0.834 39.273 38.460 -0.036 0.000 1.304 88 Y HN 0.709 nan 8.280 nan 0.000 0.455 89 S N 1.101 116.829 115.700 0.047 0.000 2.594 89 S HA 0.734 5.204 4.470 -0.000 0.000 0.296 89 S C 0.198 174.842 174.600 0.073 0.000 1.124 89 S CA -0.257 57.929 58.200 -0.024 0.000 1.011 89 S CB 1.052 64.235 63.200 -0.028 0.000 1.016 89 S HN 1.828 nan 8.310 nan 0.000 0.485 90 G N 3.689 112.515 108.800 0.043 0.000 2.525 90 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 90 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 90 G C -0.260 174.660 174.900 0.034 0.000 1.238 90 G CA -0.335 44.755 45.100 -0.017 0.000 0.926 90 G HN 0.745 nan 8.290 nan 0.000 0.574 91 N N 2.879 121.541 118.700 -0.064 0.000 2.418 91 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 91 N C -0.274 175.271 175.510 0.058 0.000 1.317 91 N CA -0.786 52.258 53.050 -0.010 0.000 0.922 91 N CB 0.968 39.437 38.487 -0.030 0.000 1.194 91 N HN 0.306 nan 8.380 nan 0.000 0.485 92 P HA -0.097 nan 4.420 nan 0.000 0.228 92 P C 0.651 177.755 177.300 -0.326 0.000 1.151 92 P CA 0.915 63.770 63.100 -0.408 0.000 0.770 92 P CB -0.014 31.228 31.700 -0.764 0.000 0.786 93 F N -0.571 119.317 119.950 -0.103 0.000 2.789 93 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 93 F C 1.385 177.146 175.800 -0.066 0.000 1.132 93 F CA 0.153 58.106 58.000 -0.078 0.000 1.404 93 F CB -0.201 38.759 39.000 -0.066 0.000 1.114 93 F HN -0.329 nan 8.300 nan 0.000 0.584 94 V N -0.021 119.939 119.914 0.077 0.000 2.509 94 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 94 V C 1.024 177.120 176.094 0.004 0.000 1.047 94 V CA 0.176 62.499 62.300 0.038 0.000 0.952 94 V CB 0.665 32.506 31.823 0.030 0.000 0.988 94 V HN 0.467 nan 8.190 nan 0.000 0.469 95 G N 3.547 112.346 108.800 -0.002 0.000 2.176 95 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.253 95 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.253 95 G C -0.044 174.834 174.900 -0.038 0.000 0.979 95 G CA 0.316 45.407 45.100 -0.015 0.000 0.641 95 G HN 1.598 nan 8.290 nan 0.000 0.530 96 V N -4.183 115.703 119.914 -0.046 0.000 3.202 96 V HA 0.962 5.082 4.120 -0.000 0.000 0.306 96 V C -0.312 175.758 176.094 -0.041 0.000 1.283 96 V CA -0.341 61.920 62.300 -0.066 0.000 1.065 96 V CB 1.830 33.597 31.823 -0.093 0.000 1.079 96 V HN 0.539 nan 8.190 nan 0.000 0.448 97 T N 2.471 117.007 114.554 -0.030 0.000 2.840 97 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 97 T C -2.928 171.884 174.700 0.187 0.000 0.991 97 T CA -1.098 61.033 62.100 0.051 0.000 0.964 97 T CB 1.718 70.576 68.868 -0.018 0.000 0.954 97 T HN 0.693 nan 8.240 nan 0.000 0.438 98 P HA 0.005 nan 4.420 nan 0.000 0.264 98 P C -0.403 176.988 177.300 0.152 0.000 1.193 98 P CA -0.442 62.706 63.100 0.081 0.000 0.763 98 P CB 0.478 32.201 31.700 0.039 0.000 0.810 99 W N 4.770 126.008 121.300 -0.102 0.000 2.238 99 W HA 0.407 5.067 4.660 -0.000 0.000 0.321 99 W C -0.841 175.549 176.519 -0.216 0.000 1.293 99 W CA -0.622 56.590 57.345 -0.222 0.000 1.204 99 W CB 0.684 29.991 29.460 -0.254 0.000 1.167 99 W HN 0.324 nan 8.180 nan 0.000 0.553 100 A N 6.008 128.319 122.820 -0.848 0.000 2.260 100 A HA 0.228 4.548 4.320 -0.000 0.000 0.312 100 A C -0.119 176.969 177.584 -0.827 0.000 1.321 100 A CA -0.635 51.045 52.037 -0.595 0.000 0.928 100 A CB -0.289 18.434 19.000 -0.463 0.000 1.158 100 A HN 0.696 nan 8.150 nan 0.000 0.542 101 N N 1.988 120.525 118.700 -0.272 0.000 2.482 101 N HA 0.348 5.088 4.740 -0.000 0.000 0.260 101 N C 0.934 176.502 175.510 0.096 0.000 1.236 101 N CA 0.177 53.270 53.050 0.071 0.000 0.938 101 N CB 1.027 39.685 38.487 0.284 0.000 1.128 101 N HN 0.418 nan 8.380 nan 0.000 0.448 102 A N 1.057 123.996 122.820 0.198 0.000 2.015 102 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 102 A C 1.814 179.484 177.584 0.143 0.000 1.163 102 A CA 0.811 52.925 52.037 0.127 0.000 0.646 102 A CB -1.259 17.835 19.000 0.156 0.000 0.806 102 A HN 0.824 nan 8.150 nan 0.000 0.448 103 Y N -1.110 119.268 120.300 0.129 0.000 2.049 103 Y HA -0.313 4.237 4.550 0.000 0.000 0.277 103 Y C 2.275 178.245 175.900 0.117 0.000 1.143 103 Y CA 2.466 60.644 58.100 0.130 0.000 1.115 103 Y CB -0.708 37.871 38.460 0.198 0.000 0.975 103 Y HN 0.409 nan 8.280 nan 0.000 0.487 104 Y N 0.375 120.816 120.300 0.235 0.000 2.145 104 Y HA -0.236 4.313 4.550 -0.000 0.000 0.286 104 Y C 2.465 178.328 175.900 -0.062 0.000 1.145 104 Y CA 1.644 59.825 58.100 0.134 0.000 1.148 104 Y CB -1.004 37.603 38.460 0.245 0.000 0.981 104 Y HN 0.216 nan 8.280 nan 0.000 0.507 105 A N -1.084 121.717 122.820 -0.031 0.000 1.940 105 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 105 A C 2.520 179.926 177.584 -0.298 0.000 1.176 105 A CA 2.093 54.026 52.037 -0.173 0.000 0.631 105 A CB -1.400 17.542 19.000 -0.097 0.000 0.814 105 A HN 0.520 nan 8.150 nan 0.000 0.446 106 S N -0.582 114.952 115.700 -0.276 0.000 2.368 106 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 106 S C 1.881 176.179 174.600 -0.503 0.000 1.030 106 S CA 1.630 59.636 58.200 -0.323 0.000 0.999 106 S CB -0.385 62.650 63.200 -0.275 0.000 0.844 106 S HN 0.669 nan 8.310 nan 0.000 0.459 107 E N 0.140 119.933 120.200 -0.678 0.000 2.038 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 107 E C 2.200 177.997 176.600 -1.339 0.000 1.000 107 E CA 1.616 57.385 56.400 -1.052 0.000 0.803 107 E CB -0.324 28.694 29.700 -1.137 0.000 0.750 107 E HN 0.399 nan 8.360 nan 0.000 0.448 108 V N 1.084 120.286 119.914 -1.186 0.000 2.261 108 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 108 V C 2.315 178.048 176.094 -0.602 0.000 1.047 108 V CA 2.047 63.766 62.300 -0.968 0.000 1.015 108 V CB -0.520 30.902 31.823 -0.668 0.000 0.642 108 V HN 0.193 nan 8.190 nan 0.000 0.446 109 S N -0.219 115.214 115.700 -0.446 0.000 2.402 109 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 109 S C 2.085 176.520 174.600 -0.276 0.000 1.021 109 S CA 1.665 59.692 58.200 -0.289 0.000 0.974 109 S CB -0.124 62.944 63.200 -0.219 0.000 0.800 109 S HN 0.596 nan 8.310 nan 0.000 0.484 110 S N 0.387 115.879 115.700 -0.347 0.000 2.497 110 S HA 0.341 4.811 4.470 -0.000 0.000 0.221 110 S C 1.472 175.886 174.600 -0.310 0.000 1.037 110 S CA 0.032 58.064 58.200 -0.281 0.000 0.920 110 S CB 0.136 63.186 63.200 -0.251 0.000 0.800 110 S HN 0.320 nan 8.310 nan 0.000 0.505 111 L N 0.105 121.033 121.223 -0.491 0.000 2.470 111 L HA 0.380 4.720 4.340 -0.000 0.000 0.219 111 L C 2.268 178.923 176.870 -0.358 0.000 1.071 111 L CA 0.657 55.208 54.840 -0.483 0.000 0.850 111 L CB -0.262 41.303 42.059 -0.823 0.000 1.040 111 L HN 0.280 nan 8.230 nan 0.000 0.475 112 A N 0.278 122.831 122.820 -0.445 0.000 1.938 112 A HA 0.135 4.455 4.320 -0.000 0.000 0.207 112 A C 2.075 179.616 177.584 -0.072 0.000 1.292 112 A CA 0.192 52.120 52.037 -0.181 0.000 0.700 112 A CB -0.294 18.472 19.000 -0.391 0.000 0.947 112 A HN 0.143 nan 8.150 nan 0.000 0.476 113 I N 0.538 121.031 120.570 -0.129 0.000 2.208 113 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 113 I C -0.774 175.326 176.117 -0.028 0.000 1.097 113 I CA 1.421 62.692 61.300 -0.049 0.000 1.363 113 I CB -1.050 36.905 38.000 -0.076 0.000 1.051 113 I HN 0.206 nan 8.210 nan 0.000 0.413 114 P HA -0.077 nan 4.420 nan 0.000 0.228 114 P C 1.352 178.651 177.300 -0.003 0.000 1.151 114 P CA 1.168 64.249 63.100 -0.032 0.000 0.770 114 P CB 0.083 31.751 31.700 -0.052 0.000 0.786 115 S N -1.564 114.146 115.700 0.016 0.000 2.517 115 S HA 0.175 4.645 4.470 -0.000 0.000 0.214 115 S C 0.761 175.395 174.600 0.058 0.000 0.991 115 S CA 0.111 58.337 58.200 0.045 0.000 0.906 115 S CB -0.168 63.076 63.200 0.074 0.000 0.789 115 S HN 0.047 nan 8.310 nan 0.000 0.513 116 L N 1.141 122.399 121.223 0.058 0.000 2.331 116 L HA 0.662 5.002 4.340 -0.000 0.000 0.268 116 L C 0.330 177.227 176.870 0.046 0.000 1.015 116 L CA -0.648 54.232 54.840 0.067 0.000 0.807 116 L CB 1.722 43.841 42.059 0.100 0.000 1.293 116 L HN 0.081 nan 8.230 nan 0.000 0.451 117 T N -2.699 111.882 114.554 0.046 0.000 2.816 117 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 117 T C 0.173 174.895 174.700 0.037 0.000 1.230 117 T CA -0.095 62.025 62.100 0.034 0.000 1.007 117 T CB 1.439 70.324 68.868 0.027 0.000 1.289 117 T HN 1.128 nan 8.240 nan 0.000 0.508 118 G N 1.233 110.051 108.800 0.030 0.000 2.614 118 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.303 118 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.303 118 G C 1.311 176.234 174.900 0.039 0.000 1.270 118 G CA 1.495 46.613 45.100 0.031 0.000 0.988 118 G HN 1.941 nan 8.290 nan 0.000 0.551 119 A N -1.770 121.075 122.820 0.041 0.000 1.908 119 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 119 A C 2.652 180.275 177.584 0.065 0.000 1.181 119 A CA 3.392 55.460 52.037 0.050 0.000 0.627 119 A CB -0.399 18.629 19.000 0.046 0.000 0.818 119 A HN 0.672 nan 8.150 nan 0.000 0.445 120 M N -0.552 119.086 119.600 0.064 0.000 2.117 120 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 120 M C 2.540 178.898 176.300 0.095 0.000 1.065 120 M CA 1.671 57.019 55.300 0.080 0.000 1.114 120 M CB -1.496 31.148 32.600 0.074 0.000 1.361 120 M HN 0.503 nan 8.290 nan 0.000 0.408 121 A N -0.521 122.345 122.820 0.077 0.000 1.933 121 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 121 A C 2.304 179.926 177.584 0.063 0.000 1.175 121 A CA 2.214 54.293 52.037 0.071 0.000 0.628 121 A CB -1.027 18.001 19.000 0.046 0.000 0.814 121 A HN 0.488 nan 8.150 nan 0.000 0.444 122 T N -0.208 114.382 114.554 0.060 0.000 2.904 122 T HA 0.131 4.480 4.350 -0.000 0.000 0.267 122 T C 2.174 176.920 174.700 0.077 0.000 1.059 122 T CA 1.169 63.303 62.100 0.057 0.000 1.137 122 T CB -0.260 68.639 68.868 0.051 0.000 0.879 122 T HN 0.564 nan 8.240 nan 0.000 0.467 123 A N 1.365 124.244 122.820 0.098 0.000 1.930 123 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 123 A C 2.595 180.212 177.584 0.054 0.000 1.175 123 A CA 1.575 53.690 52.037 0.131 0.000 0.627 123 A CB -0.932 18.166 19.000 0.163 0.000 0.815 123 A HN 0.476 nan 8.150 nan 0.000 0.443 124 A N 0.008 122.883 122.820 0.092 0.000 1.933 124 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 124 A C 2.459 180.087 177.584 0.073 0.000 1.175 124 A CA 1.926 54.066 52.037 0.170 0.000 0.628 124 A CB -0.938 18.250 19.000 0.314 0.000 0.814 124 A HN 1.045 nan 8.150 nan 0.000 0.444 125 A N -0.170 122.672 122.820 0.037 0.000 1.978 125 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 125 A C 2.434 180.015 177.584 -0.005 0.000 1.170 125 A CA 2.020 54.057 52.037 -0.000 0.000 0.636 125 A CB -0.835 18.167 19.000 0.004 0.000 0.810 125 A HN 1.025 nan 8.150 nan 0.000 0.448 126 A N -0.580 122.248 122.820 0.014 0.000 1.929 126 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 126 A C 2.159 179.723 177.584 -0.034 0.000 1.176 126 A CA 1.522 53.592 52.037 0.056 0.000 0.628 126 A CB -0.819 18.320 19.000 0.231 0.000 0.816 126 A HN 0.388 nan 8.150 nan 0.000 0.444 127 V N 0.078 119.806 119.914 -0.310 0.000 2.392 127 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 127 V C 2.932 179.040 176.094 0.022 0.000 1.059 127 V CA 1.849 63.890 62.300 -0.431 0.000 1.051 127 V CB -1.219 30.331 31.823 -0.455 0.000 0.658 127 V HN 0.593 nan 8.190 nan 0.000 0.455 128 A N -0.620 122.232 122.820 0.053 0.000 2.178 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 128 A C 2.162 179.768 177.584 0.037 0.000 1.157 128 A CA 1.392 53.486 52.037 0.095 0.000 0.689 128 A CB -0.359 18.611 19.000 -0.051 0.000 0.787 128 A HN 0.592 nan 8.150 nan 0.000 0.465 129 K N -0.534 119.855 120.400 -0.018 0.000 2.393 129 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 129 K C -0.370 176.163 176.600 -0.112 0.000 1.026 129 K CA -0.068 56.172 56.287 -0.079 0.000 1.064 129 K CB 0.493 32.960 32.500 -0.055 0.000 0.833 129 K HN 0.265 nan 8.250 nan 0.000 0.521 130 V N 4.887 124.733 119.914 -0.113 0.000 2.455 130 V HA 0.099 4.219 4.120 -0.000 0.000 0.273 130 V C -2.061 173.887 176.094 -0.244 0.000 1.045 130 V CA -1.872 60.258 62.300 -0.283 0.000 0.976 130 V CB 0.548 32.027 31.823 -0.573 0.000 0.993 130 V HN 0.109 nan 8.190 nan 0.000 0.475 131 P HA 0.190 nan 4.420 nan 0.000 0.271 131 P C -0.498 176.761 177.300 -0.068 0.000 1.220 131 P CA 0.111 63.115 63.100 -0.160 0.000 0.768 131 P CB 1.052 32.673 31.700 -0.132 0.000 0.848 132 S N 2.280 117.981 115.700 0.002 0.000 2.595 132 S HA 0.612 5.082 4.470 -0.000 0.000 0.281 132 S C -0.514 174.181 174.600 0.158 0.000 1.117 132 S CA -0.782 57.531 58.200 0.188 0.000 0.873 132 S CB 0.727 63.998 63.200 0.118 0.000 1.108 132 S HN 0.105 nan 8.310 nan 0.000 0.477 133 F N 1.704 121.726 119.950 0.121 0.000 2.471 133 F HA 0.351 4.878 4.527 -0.000 0.000 0.353 133 F C 0.743 176.653 175.800 0.183 0.000 1.113 133 F CA -0.535 57.500 58.000 0.058 0.000 1.262 133 F CB 0.849 39.838 39.000 -0.019 0.000 1.146 133 F HN 0.599 nan 8.300 nan 0.000 0.578 134 M N 4.366 124.088 119.600 0.203 0.000 2.108 134 M HA 0.288 4.768 4.480 -0.000 0.000 0.354 134 M C -1.646 174.904 176.300 0.417 0.000 1.229 134 M CA -0.451 55.045 55.300 0.326 0.000 1.081 134 M CB 0.568 33.331 32.600 0.273 0.000 1.606 134 M HN 0.521 nan 8.290 nan 0.000 0.467 135 W N 6.230 127.640 121.300 0.184 0.000 2.322 135 W HA 0.352 5.011 4.660 -0.000 0.000 0.307 135 W C -0.687 175.949 176.519 0.195 0.000 1.220 135 W CA -0.415 57.053 57.345 0.205 0.000 1.210 135 W CB 0.443 29.998 29.460 0.158 0.000 1.223 135 W HN 0.538 nan 8.180 nan 0.000 0.511 136 L N 5.284 126.757 121.223 0.415 0.000 2.719 136 L HA 0.078 4.418 4.340 -0.000 0.000 0.236 136 L C 1.253 178.379 176.870 0.428 0.000 1.285 136 L CA -0.173 54.882 54.840 0.357 0.000 1.222 136 L CB -0.297 41.941 42.059 0.297 0.000 1.493 136 L HN 0.499 nan 8.230 nan 0.000 0.415 137 D N -0.798 119.846 120.400 0.408 0.000 2.363 137 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 137 D C 0.708 177.070 176.300 0.103 0.000 0.994 137 D CA 0.424 54.637 54.000 0.356 0.000 0.890 137 D CB 0.196 41.267 40.800 0.451 0.000 0.906 137 D HN 0.421 nan 8.370 nan 0.000 0.530 138 T N -3.785 110.833 114.554 0.106 0.000 2.816 138 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 138 T C 0.516 175.283 174.700 0.112 0.000 1.230 138 T CA -0.892 61.205 62.100 -0.006 0.000 1.007 138 T CB 1.469 70.334 68.868 -0.005 0.000 1.289 138 T HN -0.115 nan 8.240 nan 0.000 0.508 139 L N 0.716 121.991 121.223 0.086 0.000 2.093 139 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 139 L C 1.788 178.748 176.870 0.150 0.000 1.085 139 L CA 1.916 56.893 54.840 0.229 0.000 0.755 139 L CB -0.978 41.226 42.059 0.242 0.000 0.904 139 L HN 0.788 nan 8.230 nan 0.000 0.435 140 D N -0.586 119.871 120.400 0.095 0.000 2.309 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 140 D C 1.862 178.212 176.300 0.083 0.000 0.968 140 D CA 0.605 54.653 54.000 0.079 0.000 0.882 140 D CB 0.080 40.917 40.800 0.063 0.000 0.918 140 D HN 0.201 nan 8.370 nan 0.000 0.503 141 K N -0.320 120.140 120.400 0.101 0.000 2.365 141 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 141 K C 1.955 178.593 176.600 0.063 0.000 1.042 141 K CA 0.588 56.928 56.287 0.089 0.000 0.987 141 K CB -0.317 32.253 32.500 0.116 0.000 0.779 141 K HN 0.320 nan 8.250 nan 0.000 0.484 142 T N -0.639 113.953 114.554 0.064 0.000 2.759 142 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 142 T C -1.101 173.577 174.700 -0.036 0.000 1.042 142 T CA 0.643 62.736 62.100 -0.012 0.000 1.140 142 T CB -1.217 67.639 68.868 -0.019 0.000 0.864 142 T HN 0.029 nan 8.240 nan 0.000 0.455 143 P HA 0.096 nan 4.420 nan 0.000 0.220 143 P C 1.707 179.006 177.300 -0.002 0.000 1.148 143 P CA 0.525 63.626 63.100 0.003 0.000 0.803 143 P CB -0.213 31.503 31.700 0.028 0.000 0.782 144 L N -1.445 119.788 121.223 0.017 0.000 2.141 144 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 144 L C 2.376 179.254 176.870 0.012 0.000 1.094 144 L CA 1.295 56.161 54.840 0.044 0.000 0.763 144 L CB -0.398 41.701 42.059 0.066 0.000 0.908 144 L HN 0.046 nan 8.230 nan 0.000 0.437 145 M N -0.495 119.052 119.600 -0.089 0.000 2.099 145 M HA -0.270 4.210 4.480 -0.000 0.000 0.262 145 M C 2.090 178.211 176.300 -0.298 0.000 1.067 145 M CA 1.927 57.045 55.300 -0.304 0.000 1.124 145 M CB -0.161 32.090 32.600 -0.582 0.000 1.353 145 M HN 0.203 nan 8.290 nan 0.000 0.410 146 E N -0.040 120.028 120.200 -0.219 0.000 2.077 146 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 146 E C 2.055 178.519 176.600 -0.227 0.000 0.989 146 E CA 1.721 57.986 56.400 -0.225 0.000 0.800 146 E CB -0.236 29.432 29.700 -0.054 0.000 0.746 146 E HN 0.720 nan 8.360 nan 0.000 0.452 147 Q N -0.100 119.641 119.800 -0.098 0.000 2.061 147 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 147 Q C 1.958 177.907 176.000 -0.085 0.000 0.984 147 Q CA 2.312 58.084 55.803 -0.052 0.000 0.846 147 Q CB -0.118 28.632 28.738 0.020 0.000 0.902 147 Q HN 0.225 nan 8.270 nan 0.000 0.421 148 T N 1.567 116.096 114.554 -0.043 0.000 2.708 148 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 148 T C 1.833 176.368 174.700 -0.276 0.000 1.037 148 T CA 1.402 63.486 62.100 -0.027 0.000 1.146 148 T CB -0.224 68.779 68.868 0.225 0.000 0.865 148 T HN 0.254 nan 8.240 nan 0.000 0.435 149 L N 0.640 121.657 121.223 -0.345 0.000 2.083 149 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 149 L C 2.995 179.447 176.870 -0.696 0.000 1.083 149 L CA 1.047 55.516 54.840 -0.617 0.000 0.752 149 L CB -0.614 40.851 42.059 -0.989 0.000 0.899 149 L HN 0.249 nan 8.230 nan 0.000 0.433 150 A N -0.136 122.351 122.820 -0.555 0.000 1.902 150 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 150 A C 1.913 179.393 177.584 -0.173 0.000 1.181 150 A CA 1.957 53.873 52.037 -0.203 0.000 0.623 150 A CB -0.478 18.491 19.000 -0.052 0.000 0.818 150 A HN 0.336 nan 8.150 nan 0.000 0.443 151 D N 0.078 120.331 120.400 -0.246 0.000 2.117 151 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 151 D C 1.836 177.819 176.300 -0.528 0.000 0.987 151 D CA 1.141 54.980 54.000 -0.268 0.000 0.829 151 D CB -0.354 40.339 40.800 -0.179 0.000 0.961 151 D HN 0.527 nan 8.370 nan 0.000 0.460 152 I N 0.393 120.478 120.570 -0.808 0.000 2.226 152 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 152 I C 2.543 178.486 176.117 -0.290 0.000 1.100 152 I CA 0.774 61.588 61.300 -0.810 0.000 1.374 152 I CB -0.128 37.438 38.000 -0.724 0.000 1.057 152 I HN -0.081 nan 8.210 nan 0.000 0.413 153 R N 0.695 121.092 120.500 -0.171 0.000 2.073 153 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 153 R C 2.279 178.574 176.300 -0.008 0.000 1.134 153 R CA 2.190 58.281 56.100 -0.016 0.000 0.952 153 R CB -0.412 29.953 30.300 0.109 0.000 0.850 153 R HN 0.215 nan 8.270 nan 0.000 0.433 154 T N 0.443 114.981 114.554 -0.026 0.000 2.652 154 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 154 T C 1.820 176.544 174.700 0.041 0.000 1.039 154 T CA 1.574 63.680 62.100 0.010 0.000 1.153 154 T CB -0.502 68.373 68.868 0.011 0.000 0.863 154 T HN 0.493 nan 8.240 nan 0.000 0.428 155 A N 2.309 125.157 122.820 0.045 0.000 1.908 155 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 155 A C 2.178 179.870 177.584 0.179 0.000 1.181 155 A CA 1.710 53.855 52.037 0.181 0.000 0.627 155 A CB -0.715 18.485 19.000 0.334 0.000 0.818 155 A HN 0.404 nan 8.150 nan 0.000 0.445 156 N N -0.397 118.375 118.700 0.120 0.000 2.453 156 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 156 N C 1.486 177.021 175.510 0.041 0.000 1.041 156 N CA 1.300 54.393 53.050 0.072 0.000 0.900 156 N CB -0.293 38.219 38.487 0.041 0.000 0.961 156 N HN 0.690 nan 8.380 nan 0.000 0.443 157 K N 0.484 120.910 120.400 0.044 0.000 2.217 157 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 157 K C 0.196 176.817 176.600 0.034 0.000 1.051 157 K CA 0.770 57.075 56.287 0.031 0.000 0.952 157 K CB 0.195 32.713 32.500 0.030 0.000 0.736 157 K HN 0.079 nan 8.250 nan 0.000 0.453 158 N N 0.289 119.021 118.700 0.053 0.000 2.327 158 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 158 N C 0.114 175.651 175.510 0.045 0.000 1.130 158 N CA 0.789 53.871 53.050 0.053 0.000 0.845 158 N CB 1.076 39.607 38.487 0.073 0.000 1.073 158 N HN 0.405 nan 8.380 nan 0.000 0.496 159 G N 0.063 108.878 108.800 0.025 0.000 2.143 159 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 159 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 159 G C 1.149 176.021 174.900 -0.046 0.000 0.991 159 G CA 0.312 45.408 45.100 -0.007 0.000 0.689 159 G HN 0.475 nan 8.290 nan 0.000 0.522 160 G N 0.576 109.366 108.800 -0.016 0.000 2.418 160 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 160 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 160 G C 0.897 175.475 174.900 -0.537 0.000 1.158 160 G CA 1.106 46.105 45.100 -0.169 0.000 0.771 160 G HN 1.766 nan 8.290 nan 0.000 0.545 161 N N -1.452 117.103 118.700 -0.241 0.000 2.725 161 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 161 N C -0.977 174.372 175.510 -0.268 0.000 1.031 161 N CA 0.338 53.261 53.050 -0.212 0.000 0.720 161 N CB -1.742 36.629 38.487 -0.194 0.000 0.930 161 N HN 0.397 nan 8.380 nan 0.000 0.543 162 Y N -0.386 119.937 120.300 0.038 0.000 2.403 162 Y HA 0.717 5.267 4.550 -0.000 0.000 0.323 162 Y C 0.892 176.779 175.900 -0.021 0.000 1.226 162 Y CA -0.332 57.808 58.100 0.066 0.000 1.235 162 Y CB 1.504 40.100 38.460 0.227 0.000 1.248 162 Y HN 0.274 nan 8.280 nan 0.000 0.489 163 A N 0.704 123.616 122.820 0.152 0.000 2.365 163 A HA 0.746 5.066 4.320 -0.000 0.000 0.318 163 A C -0.041 177.496 177.584 -0.079 0.000 1.091 163 A CA -0.367 51.654 52.037 -0.026 0.000 0.763 163 A CB 0.669 19.586 19.000 -0.140 0.000 1.248 163 A HN 0.877 nan 8.150 nan 0.000 0.442 164 G N 0.118 108.833 108.800 -0.142 0.000 2.476 164 G HA2 0.527 4.487 3.960 -0.000 0.000 0.269 164 G HA3 0.527 4.487 3.960 -0.000 0.000 0.269 164 G C -0.572 173.989 174.900 -0.565 0.000 1.195 164 G CA -0.278 44.639 45.100 -0.305 0.000 0.843 164 G HN 0.714 nan 8.290 nan 0.000 0.545 165 Q N 0.419 119.566 119.800 -1.088 0.000 2.303 165 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 165 Q C -1.559 173.704 176.000 -1.227 0.000 1.011 165 Q CA -0.283 54.791 55.803 -1.214 0.000 0.740 165 Q CB 2.100 29.890 28.738 -1.579 0.000 1.250 165 Q HN 0.482 nan 8.270 nan 0.000 0.458 166 F N 0.219 120.124 119.950 -0.074 0.000 2.603 166 F HA 0.602 5.129 4.527 0.000 0.000 0.317 166 F C -0.287 175.632 175.800 0.199 0.000 1.066 166 F CA -1.143 56.914 58.000 0.095 0.000 0.941 166 F CB 1.542 40.559 39.000 0.028 0.000 1.291 166 F HN 0.081 nan 8.300 nan 0.000 0.472 167 V N 2.640 122.676 119.914 0.203 0.000 2.409 167 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 167 V C -0.568 175.577 176.094 0.084 0.000 1.020 167 V CA -0.914 61.325 62.300 -0.101 0.000 0.848 167 V CB 1.505 32.764 31.823 -0.939 0.000 0.990 167 V HN 0.533 nan 8.190 nan 0.000 0.430 168 V N 5.800 125.806 119.914 0.152 0.000 2.427 168 V HA 0.247 4.367 4.120 -0.000 0.000 0.268 168 V C -0.521 175.811 176.094 0.397 0.000 1.046 168 V CA -0.118 62.369 62.300 0.311 0.000 0.970 168 V CB 0.298 32.283 31.823 0.269 0.000 1.001 168 V HN 0.828 nan 8.190 nan 0.000 0.476 169 Y N 4.232 124.711 120.300 0.300 0.000 2.542 169 Y HA 0.453 5.003 4.550 0.000 0.000 0.316 169 Y C -0.271 175.725 175.900 0.159 0.000 1.107 169 Y CA -0.973 57.261 58.100 0.225 0.000 1.233 169 Y CB 0.900 39.529 38.460 0.282 0.000 1.111 169 Y HN 0.665 nan 8.280 nan 0.000 0.613 170 D N 2.711 123.107 120.400 -0.006 0.000 2.996 170 D HA 0.204 4.844 4.640 -0.000 0.000 0.343 170 D C -0.576 175.755 176.300 0.052 0.000 1.574 170 D CA 0.122 53.992 54.000 -0.218 0.000 0.773 170 D CB 0.194 40.559 40.800 -0.724 0.000 1.241 170 D HN 0.440 nan 8.370 nan 0.000 0.469 171 L N 1.734 122.897 121.223 -0.101 0.000 2.483 171 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 171 L C -1.684 175.128 176.870 -0.097 0.000 1.220 171 L CA -1.034 53.606 54.840 -0.333 0.000 0.833 171 L CB 0.367 42.093 42.059 -0.555 0.000 1.102 171 L HN 0.037 nan 8.230 nan 0.000 0.490 172 P HA 0.037 nan 4.420 nan 0.000 0.275 172 P C -0.733 176.644 177.300 0.128 0.000 1.227 172 P CA -0.094 63.066 63.100 0.099 0.000 0.781 172 P CB 0.742 32.489 31.700 0.078 0.000 0.906 173 D N -1.093 119.373 120.400 0.110 0.000 2.723 173 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 173 D C 0.457 176.866 176.300 0.183 0.000 1.138 173 D CA 0.923 54.995 54.000 0.120 0.000 0.676 173 D CB -1.210 39.653 40.800 0.105 0.000 1.069 173 D HN 0.467 nan 8.370 nan 0.000 0.430 174 R N 1.005 121.546 120.500 0.069 0.000 2.679 174 R HA 0.078 4.418 4.340 -0.000 0.000 0.268 174 R C 0.016 176.357 176.300 0.068 0.000 1.044 174 R CA 0.341 56.436 56.100 -0.008 0.000 1.105 174 R CB 0.441 30.617 30.300 -0.205 0.000 0.989 174 R HN 0.155 nan 8.270 nan 0.000 0.447 175 D N 2.397 122.867 120.400 0.118 0.000 2.737 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 175 D C 1.296 177.675 176.300 0.132 0.000 1.157 175 D CA 0.927 55.006 54.000 0.132 0.000 0.694 175 D CB -1.608 39.236 40.800 0.072 0.000 1.021 175 D HN 0.782 nan 8.370 nan 0.000 0.420 176 c N -0.840 117.882 118.600 0.203 0.000 2.411 176 c HA 0.085 4.655 4.570 -0.000 0.000 0.279 176 c C 2.577 176.712 174.090 0.074 0.000 1.288 176 c CA 1.029 57.428 56.329 0.116 0.000 1.764 176 c CB -0.848 41.694 42.510 0.053 0.000 1.974 176 c HN 0.633 nan 8.230 nan 0.000 0.498 177 A N 0.851 123.723 122.820 0.086 0.000 2.178 177 A HA 0.613 4.933 4.320 -0.000 0.000 0.211 177 A C 1.465 179.070 177.584 0.035 0.000 1.157 177 A CA 0.735 52.804 52.037 0.055 0.000 0.780 177 A CB -0.755 18.281 19.000 0.060 0.000 0.828 177 A HN 0.956 nan 8.150 nan 0.000 0.476 178 A N -0.163 122.672 122.820 0.025 0.000 2.440 178 A HA 0.488 4.808 4.320 -0.000 0.000 0.251 178 A C 0.765 178.398 177.584 0.082 0.000 1.089 178 A CA -0.376 51.680 52.037 0.031 0.000 0.779 178 A CB -0.084 18.909 19.000 -0.012 0.000 1.022 178 A HN 0.422 nan 8.150 nan 0.000 0.492 179 L N 1.129 122.431 121.223 0.132 0.000 2.749 179 L HA 0.162 4.502 4.340 -0.000 0.000 0.245 179 L C 0.925 177.845 176.870 0.083 0.000 1.156 179 L CA 0.983 55.886 54.840 0.106 0.000 0.890 179 L CB -0.700 41.426 42.059 0.111 0.000 1.036 179 L HN 0.838 nan 8.230 nan 0.000 0.441 180 A N -0.795 122.076 122.820 0.085 0.000 2.171 180 A HA 0.297 4.617 4.320 -0.000 0.000 0.303 180 A C -0.448 177.177 177.584 0.070 0.000 1.009 180 A CA -0.465 51.618 52.037 0.077 0.000 1.015 180 A CB 0.407 19.457 19.000 0.083 0.000 1.372 180 A HN -0.063 nan 8.150 nan 0.000 0.355 181 S N 1.526 117.259 115.700 0.054 0.000 2.475 181 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 181 S C 0.622 175.238 174.600 0.027 0.000 1.198 181 S CA -0.521 57.703 58.200 0.040 0.000 1.063 181 S CB 0.224 63.444 63.200 0.034 0.000 0.972 181 S HN 0.581 nan 8.310 nan 0.000 0.486 182 N N 3.454 122.167 118.700 0.022 0.000 2.398 182 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 182 N C 0.874 176.359 175.510 -0.042 0.000 1.122 182 N CA 0.091 53.147 53.050 0.010 0.000 0.866 182 N CB 0.073 38.583 38.487 0.037 0.000 0.970 182 N HN 0.748 nan 8.380 nan 0.000 0.462 183 G N 1.574 110.330 108.800 -0.073 0.000 2.321 183 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.237 183 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.237 183 G C 1.032 175.851 174.900 -0.135 0.000 1.282 183 G CA -0.200 44.818 45.100 -0.137 0.000 0.886 183 G HN 0.377 nan 8.290 nan 0.000 0.528 184 E N 1.009 121.054 120.200 -0.258 0.000 2.299 184 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 184 E C -0.498 175.942 176.600 -0.267 0.000 0.998 184 E CA 0.355 56.566 56.400 -0.316 0.000 0.851 184 E CB 0.035 29.436 29.700 -0.498 0.000 0.795 184 E HN 0.484 nan 8.360 nan 0.000 0.492 185 Y N 1.419 121.697 120.300 -0.036 0.000 2.420 185 Y HA 0.427 4.977 4.550 0.000 0.000 0.334 185 Y C 0.191 176.086 175.900 -0.007 0.000 1.094 185 Y CA -1.564 56.527 58.100 -0.016 0.000 1.126 185 Y CB 2.024 40.479 38.460 -0.009 0.000 1.217 185 Y HN 0.021 nan 8.280 nan 0.000 0.462 186 S N 1.224 117.036 115.700 0.187 0.000 2.536 186 S HA 0.519 4.989 4.470 -0.000 0.000 0.287 186 S C 0.398 175.041 174.600 0.073 0.000 1.101 186 S CA -0.783 57.478 58.200 0.101 0.000 0.950 186 S CB 0.883 64.126 63.200 0.071 0.000 1.056 186 S HN 0.636 nan 8.310 nan 0.000 0.481 187 I N 2.039 122.640 120.570 0.052 0.000 2.163 187 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 187 I C 2.931 179.057 176.117 0.015 0.000 1.085 187 I CA 1.815 63.130 61.300 0.027 0.000 1.347 187 I CB -0.778 37.231 38.000 0.014 0.000 1.044 187 I HN 0.886 nan 8.210 nan 0.000 0.408 188 A N -0.316 122.514 122.820 0.017 0.000 1.978 188 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 188 A C 1.415 179.008 177.584 0.014 0.000 1.170 188 A CA 1.936 53.980 52.037 0.012 0.000 0.636 188 A CB -0.480 18.529 19.000 0.013 0.000 0.810 188 A HN 0.438 nan 8.150 nan 0.000 0.448 189 D N -1.095 119.320 120.400 0.025 0.000 2.970 189 D HA 0.403 5.042 4.640 -0.000 0.000 0.282 189 D C 0.878 177.188 176.300 0.016 0.000 1.291 189 D CA 0.376 54.392 54.000 0.026 0.000 0.967 189 D CB -0.827 39.999 40.800 0.043 0.000 1.017 189 D HN 0.462 nan 8.370 nan 0.000 0.512 190 G N 1.037 109.835 108.800 -0.003 0.000 2.341 190 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 190 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 190 G C 1.184 176.051 174.900 -0.055 0.000 1.021 190 G CA 0.370 45.453 45.100 -0.028 0.000 0.905 190 G HN 0.583 nan 8.290 nan 0.000 0.508 191 G N -0.734 108.050 108.800 -0.027 0.000 2.418 191 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 191 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 191 G C 1.800 176.657 174.900 -0.071 0.000 1.158 191 G CA 1.699 46.778 45.100 -0.036 0.000 0.771 191 G HN 0.829 nan 8.290 nan 0.000 0.545 192 V N 1.608 121.498 119.914 -0.040 0.000 2.287 192 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 192 V C 3.337 179.393 176.094 -0.064 0.000 1.053 192 V CA 2.110 64.392 62.300 -0.029 0.000 1.027 192 V CB -0.904 30.900 31.823 -0.033 0.000 0.646 192 V HN 0.481 nan 8.190 nan 0.000 0.447 193 A N -0.354 122.406 122.820 -0.101 0.000 1.933 193 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 193 A C 2.280 179.759 177.584 -0.176 0.000 1.175 193 A CA 1.922 53.880 52.037 -0.132 0.000 0.628 193 A CB -0.412 18.526 19.000 -0.103 0.000 0.814 193 A HN 0.563 nan 8.150 nan 0.000 0.444 194 K N -1.968 118.275 120.400 -0.262 0.000 2.148 194 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 194 K C 1.901 178.218 176.600 -0.472 0.000 1.050 194 K CA 1.389 57.383 56.287 -0.490 0.000 0.942 194 K CB -0.288 31.646 32.500 -0.943 0.000 0.724 194 K HN 0.599 nan 8.250 nan 0.000 0.446 195 Y N 2.355 122.418 120.300 -0.395 0.000 2.163 195 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 195 Y C 1.737 177.656 175.900 0.032 0.000 1.136 195 Y CA 1.545 59.571 58.100 -0.123 0.000 1.147 195 Y CB 0.122 38.553 38.460 -0.048 0.000 0.987 195 Y HN -0.126 nan 8.280 nan 0.000 0.509 196 K N -0.218 120.129 120.400 -0.089 0.000 2.147 196 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 196 K C 1.892 178.444 176.600 -0.080 0.000 1.049 196 K CA 1.470 57.601 56.287 -0.260 0.000 0.936 196 K CB -0.319 31.772 32.500 -0.682 0.000 0.722 196 K HN 0.307 nan 8.250 nan 0.000 0.446 197 N N 0.681 119.329 118.700 -0.086 0.000 2.142 197 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 197 N C 1.752 177.276 175.510 0.023 0.000 1.023 197 N CA 1.093 54.127 53.050 -0.027 0.000 0.852 197 N CB -0.203 38.258 38.487 -0.044 0.000 0.998 197 N HN 0.250 nan 8.380 nan 0.000 0.424 198 Y N 0.624 120.844 120.300 -0.132 0.000 2.145 198 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 198 Y C 1.865 177.683 175.900 -0.137 0.000 1.145 198 Y CA 1.424 59.463 58.100 -0.102 0.000 1.148 198 Y CB -0.297 38.104 38.460 -0.098 0.000 0.981 198 Y HN 0.060 nan 8.280 nan 0.000 0.507 199 I N 0.855 121.270 120.570 -0.258 0.000 2.315 199 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 199 I C 1.806 177.837 176.117 -0.143 0.000 1.117 199 I CA 1.492 62.627 61.300 -0.274 0.000 1.404 199 I CB -1.308 36.681 38.000 -0.018 0.000 1.071 199 I HN 0.316 nan 8.210 nan 0.000 0.419 200 D N 0.429 120.820 120.400 -0.015 0.000 2.149 200 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 200 D C 2.144 178.403 176.300 -0.068 0.000 0.990 200 D CA 1.459 55.454 54.000 -0.008 0.000 0.839 200 D CB -0.275 40.550 40.800 0.041 0.000 0.948 200 D HN 0.253 nan 8.370 nan 0.000 0.460 201 T N 1.077 115.575 114.554 -0.094 0.000 2.746 201 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 201 T C 2.202 176.814 174.700 -0.146 0.000 1.039 201 T CA 0.537 62.579 62.100 -0.097 0.000 1.142 201 T CB -0.145 68.677 68.868 -0.078 0.000 0.866 201 T HN 0.161 nan 8.240 nan 0.000 0.444 202 I N 0.627 121.053 120.570 -0.240 0.000 2.226 202 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 202 I C 2.788 178.801 176.117 -0.175 0.000 1.100 202 I CA 1.190 62.334 61.300 -0.259 0.000 1.374 202 I CB -0.404 37.372 38.000 -0.373 0.000 1.057 202 I HN 0.143 nan 8.210 nan 0.000 0.413 203 R N 1.090 121.501 120.500 -0.148 0.000 2.081 203 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 203 R C 2.235 178.487 176.300 -0.081 0.000 1.131 203 R CA 1.581 57.615 56.100 -0.111 0.000 0.960 203 R CB -0.129 30.104 30.300 -0.113 0.000 0.856 203 R HN 0.427 nan 8.270 nan 0.000 0.436 204 Q N 0.030 119.786 119.800 -0.073 0.000 2.170 204 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 204 Q C 2.119 178.099 176.000 -0.034 0.000 0.976 204 Q CA 1.513 57.285 55.803 -0.052 0.000 0.858 204 Q CB 0.012 28.723 28.738 -0.044 0.000 0.907 204 Q HN 0.451 nan 8.270 nan 0.000 0.433 205 I N -0.481 120.067 120.570 -0.037 0.000 2.233 205 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 205 I C 2.089 178.249 176.117 0.071 0.000 1.093 205 I CA 0.725 62.040 61.300 0.024 0.000 1.380 205 I CB -0.160 37.799 38.000 -0.068 0.000 1.067 205 I HN 0.021 nan 8.210 nan 0.000 0.413 206 V N 0.386 120.292 119.914 -0.012 0.000 2.407 206 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 206 V C 2.405 178.508 176.094 0.015 0.000 1.055 206 V CA 1.341 63.646 62.300 0.007 0.000 1.049 206 V CB -0.302 31.502 31.823 -0.033 0.000 0.662 206 V HN 0.237 nan 8.190 nan 0.000 0.455 207 V N 0.200 120.102 119.914 -0.019 0.000 2.358 207 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 207 V C 2.532 178.589 176.094 -0.062 0.000 1.047 207 V CA 2.235 64.512 62.300 -0.039 0.000 1.035 207 V CB -0.498 31.295 31.823 -0.051 0.000 0.658 207 V HN 0.685 nan 8.190 nan 0.000 0.452 208 E N 0.043 120.196 120.200 -0.078 0.000 2.110 208 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 208 E C 0.912 177.285 176.600 -0.379 0.000 0.988 208 E CA 1.553 57.826 56.400 -0.212 0.000 0.804 208 E CB -0.173 29.403 29.700 -0.206 0.000 0.745 208 E HN 0.719 nan 8.360 nan 0.000 0.458 209 Y N 0.617 120.883 120.300 -0.057 0.000 2.764 209 Y HA 0.236 4.786 4.550 -0.000 0.000 0.350 209 Y C 1.238 177.114 175.900 -0.040 0.000 0.982 209 Y CA 0.068 58.137 58.100 -0.051 0.000 1.431 209 Y CB 0.363 38.786 38.460 -0.061 0.000 1.326 209 Y HN 0.133 nan 8.280 nan 0.000 0.550 210 S N -1.755 113.959 115.700 0.023 0.000 2.507 210 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 210 S C 1.414 176.031 174.600 0.029 0.000 0.988 210 S CA 1.137 59.349 58.200 0.021 0.000 0.944 210 S CB -0.137 63.055 63.200 -0.013 0.000 0.762 210 S HN 0.641 nan 8.310 nan 0.000 0.526 211 D N 1.223 121.641 120.400 0.030 0.000 2.363 211 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 211 D C 0.464 176.792 176.300 0.046 0.000 0.994 211 D CA 0.110 54.127 54.000 0.029 0.000 0.890 211 D CB -0.192 40.617 40.800 0.016 0.000 0.906 211 D HN 0.470 nan 8.370 nan 0.000 0.530 212 I N 0.809 121.421 120.570 0.069 0.000 2.378 212 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 212 I C 0.278 176.413 176.117 0.030 0.000 0.992 212 I CA -1.187 60.140 61.300 0.045 0.000 1.154 212 I CB 1.831 39.859 38.000 0.046 0.000 1.315 212 I HN -0.323 nan 8.210 nan 0.000 0.448 213 R N 3.858 124.356 120.500 -0.004 0.000 2.449 213 R HA 0.211 4.551 4.340 -0.000 0.000 0.296 213 R C -0.793 175.473 176.300 -0.057 0.000 1.047 213 R CA 0.475 56.551 56.100 -0.039 0.000 1.018 213 R CB 0.440 30.675 30.300 -0.109 0.000 0.962 213 R HN 0.577 nan 8.270 nan 0.000 0.428 214 T N 6.436 120.975 114.554 -0.025 0.000 2.791 214 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 214 T C -0.473 174.223 174.700 -0.005 0.000 0.999 214 T CA -0.641 61.472 62.100 0.022 0.000 0.952 214 T CB 0.647 69.582 68.868 0.112 0.000 0.938 214 T HN 0.375 nan 8.240 nan 0.000 0.444 215 L N 4.656 125.845 121.223 -0.057 0.000 2.272 215 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 215 L C -0.522 176.491 176.870 0.239 0.000 1.032 215 L CA -0.792 54.061 54.840 0.021 0.000 0.810 215 L CB 0.726 42.680 42.059 -0.175 0.000 1.205 215 L HN 0.378 nan 8.230 nan 0.000 0.422 216 L N 3.846 125.273 121.223 0.340 0.000 2.381 216 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 216 L C -0.579 176.494 176.870 0.338 0.000 0.997 216 L CA -0.945 54.113 54.840 0.364 0.000 0.818 216 L CB 2.607 44.805 42.059 0.232 0.000 1.310 216 L HN 0.219 nan 8.230 nan 0.000 0.416 217 V N 3.906 123.943 119.914 0.204 0.000 2.394 217 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 217 V C 0.064 176.180 176.094 0.036 0.000 1.031 217 V CA -0.475 61.837 62.300 0.020 0.000 0.881 217 V CB 1.834 33.475 31.823 -0.303 0.000 0.982 217 V HN 0.398 nan 8.190 nan 0.000 0.451 218 I N 4.745 125.364 120.570 0.081 0.000 2.304 218 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 218 I C 0.538 176.717 176.117 0.104 0.000 1.018 218 I CA -0.422 60.946 61.300 0.113 0.000 1.260 218 I CB 0.643 38.724 38.000 0.134 0.000 1.390 218 I HN 0.688 nan 8.210 nan 0.000 0.475 219 E N 4.489 124.778 120.200 0.148 0.000 2.452 219 E HA -0.192 4.158 4.350 -0.000 0.000 0.155 219 E C -2.330 174.359 176.600 0.148 0.000 1.746 219 E CA 0.101 56.610 56.400 0.182 0.000 0.636 219 E CB -1.071 28.684 29.700 0.092 0.000 1.069 219 E HN 0.402 nan 8.360 nan 0.000 0.335 220 P HA 0.014 nan 4.420 nan 0.000 0.270 220 P C 0.209 177.639 177.300 0.217 0.000 1.223 220 P CA 0.111 63.269 63.100 0.097 0.000 0.785 220 P CB 0.446 32.135 31.700 -0.018 0.000 0.923 221 D N -0.112 120.409 120.400 0.201 0.000 2.697 221 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 221 D C 0.328 176.757 176.300 0.216 0.000 1.152 221 D CA 1.386 55.551 54.000 0.276 0.000 0.666 221 D CB -1.096 39.870 40.800 0.276 0.000 1.037 221 D HN 0.334 nan 8.370 nan 0.000 0.423 222 S N -1.417 114.349 115.700 0.111 0.000 3.884 222 S HA 0.211 4.681 4.470 -0.000 0.000 0.174 222 S C 1.966 176.661 174.600 0.160 0.000 0.872 222 S CA 0.033 58.254 58.200 0.036 0.000 1.015 222 S CB -0.493 62.551 63.200 -0.259 0.000 1.395 222 S HN 0.159 nan 8.310 nan 0.000 0.737 223 L N 2.279 123.563 121.223 0.102 0.000 2.127 223 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 223 L C 3.084 179.912 176.870 -0.070 0.000 1.089 223 L CA 1.399 56.291 54.840 0.087 0.000 0.757 223 L CB -0.854 41.307 42.059 0.171 0.000 0.899 223 L HN 0.633 nan 8.230 nan 0.000 0.434 224 A N 0.110 122.801 122.820 -0.215 0.000 1.972 224 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 224 A C 2.061 179.396 177.584 -0.414 0.000 1.169 224 A CA 1.637 53.261 52.037 -0.688 0.000 0.635 224 A CB -0.473 17.503 19.000 -1.706 0.000 0.810 224 A HN 0.465 nan 8.150 nan 0.000 0.446 225 N N 0.203 118.913 118.700 0.017 0.000 2.244 225 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 225 N C 1.557 177.136 175.510 0.115 0.000 1.016 225 N CA 1.155 54.371 53.050 0.277 0.000 0.866 225 N CB -0.337 38.339 38.487 0.314 0.000 0.980 225 N HN 0.513 nan 8.380 nan 0.000 0.430 226 L N 0.629 121.877 121.223 0.041 0.000 2.362 226 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 226 L C 1.965 178.804 176.870 -0.051 0.000 1.134 226 L CA 0.426 55.256 54.840 -0.017 0.000 0.807 226 L CB -0.160 41.887 42.059 -0.020 0.000 0.927 226 L HN -0.034 nan 8.230 nan 0.000 0.447 227 V N -0.835 119.033 119.914 -0.077 0.000 2.599 227 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 227 V C 2.281 178.371 176.094 -0.007 0.000 1.046 227 V CA 2.040 64.287 62.300 -0.089 0.000 1.065 227 V CB -0.049 31.672 31.823 -0.170 0.000 0.703 227 V HN 0.623 nan 8.190 nan 0.000 0.464 228 T N -4.059 110.541 114.554 0.077 0.000 2.959 228 T HA 0.143 4.493 4.350 -0.000 0.000 0.254 228 T C 0.822 175.583 174.700 0.101 0.000 1.003 228 T CA -0.023 62.147 62.100 0.116 0.000 0.950 228 T CB -0.017 68.993 68.868 0.236 0.000 1.090 228 T HN 0.336 nan 8.240 nan 0.000 0.503 229 N N 1.251 120.020 118.700 0.115 0.000 2.389 229 N HA 0.384 5.124 4.740 -0.000 0.000 0.260 229 N C 0.820 176.349 175.510 0.032 0.000 1.191 229 N CA -0.117 52.979 53.050 0.078 0.000 0.885 229 N CB 0.553 39.109 38.487 0.115 0.000 1.162 229 N HN 0.362 nan 8.380 nan 0.000 0.512 230 L N -0.421 120.809 121.223 0.011 0.000 2.551 230 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 230 L C 2.040 178.902 176.870 -0.014 0.000 1.153 230 L CA 0.475 55.306 54.840 -0.015 0.000 0.851 230 L CB -0.145 41.900 42.059 -0.024 0.000 0.959 230 L HN 0.231 nan 8.230 nan 0.000 0.451 231 G N -0.796 108.002 108.800 -0.003 0.000 2.511 231 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 231 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 231 G C 0.724 175.622 174.900 -0.003 0.000 1.133 231 G CA 0.103 45.201 45.100 -0.004 0.000 0.792 231 G HN 0.217 nan 8.290 nan 0.000 0.539 232 T N 2.442 116.996 114.554 -0.000 0.000 2.749 232 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 232 T C -1.404 173.288 174.700 -0.014 0.000 0.936 232 T CA -1.002 61.098 62.100 0.001 0.000 1.060 232 T CB 2.049 70.924 68.868 0.013 0.000 0.904 232 T HN -0.090 nan 8.240 nan 0.000 0.500 233 P HA -0.201 nan 4.420 nan 0.000 0.216 233 P C 1.624 178.902 177.300 -0.037 0.000 1.167 233 P CA 1.097 64.183 63.100 -0.022 0.000 0.914 233 P CB 0.219 31.912 31.700 -0.012 0.000 0.793 234 K N -0.847 119.536 120.400 -0.029 0.000 2.113 234 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 234 K C 1.863 178.406 176.600 -0.095 0.000 1.047 234 K CA 1.891 58.152 56.287 -0.042 0.000 0.928 234 K CB -0.622 31.870 32.500 -0.012 0.000 0.716 234 K HN 0.153 nan 8.250 nan 0.000 0.446 235 c N -0.052 118.496 118.600 -0.087 0.000 2.476 235 c HA 0.035 4.605 4.570 -0.000 0.000 0.278 235 c C 2.852 176.834 174.090 -0.180 0.000 1.274 235 c CA 0.697 56.936 56.329 -0.149 0.000 1.713 235 c CB -0.825 41.651 42.510 -0.056 0.000 2.039 235 c HN 0.649 nan 8.230 nan 0.000 0.484 236 A N 1.147 123.903 122.820 -0.107 0.000 1.908 236 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 236 A C 1.779 179.296 177.584 -0.112 0.000 1.181 236 A CA 1.945 53.925 52.037 -0.094 0.000 0.627 236 A CB -0.865 18.101 19.000 -0.058 0.000 0.818 236 A HN 0.811 nan 8.150 nan 0.000 0.445 237 N N -0.600 118.034 118.700 -0.111 0.000 2.467 237 N HA 0.159 4.899 4.740 -0.000 0.000 0.184 237 N C 1.270 176.692 175.510 -0.146 0.000 1.106 237 N CA 0.469 53.458 53.050 -0.102 0.000 0.892 237 N CB -0.003 38.442 38.487 -0.069 0.000 0.969 237 N HN 0.508 nan 8.380 nan 0.000 0.454 238 A N 0.237 122.902 122.820 -0.258 0.000 2.303 238 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 238 A C 1.869 179.170 177.584 -0.472 0.000 1.205 238 A CA -0.141 51.652 52.037 -0.406 0.000 0.875 238 A CB 0.154 18.737 19.000 -0.696 0.000 0.910 238 A HN 0.156 nan 8.150 nan 0.000 0.501 239 Q N 0.688 120.293 119.800 -0.324 0.000 1.978 239 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 239 Q C 2.508 178.463 176.000 -0.074 0.000 1.013 239 Q CA 2.824 58.513 55.803 -0.191 0.000 0.869 239 Q CB -0.289 28.378 28.738 -0.117 0.000 0.953 239 Q HN 0.827 nan 8.270 nan 0.000 0.415 240 S N 0.248 115.914 115.700 -0.056 0.000 2.374 240 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 240 S C 2.097 176.704 174.600 0.012 0.000 1.037 240 S CA 1.224 59.415 58.200 -0.016 0.000 1.024 240 S CB -0.523 62.664 63.200 -0.022 0.000 0.861 240 S HN 0.462 nan 8.310 nan 0.000 0.456 241 A N 0.789 123.613 122.820 0.007 0.000 1.902 241 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 241 A C 2.117 179.775 177.584 0.122 0.000 1.181 241 A CA 1.430 53.494 52.037 0.044 0.000 0.623 241 A CB -1.133 17.890 19.000 0.040 0.000 0.818 241 A HN 0.540 nan 8.150 nan 0.000 0.443 242 Y N 0.157 120.411 120.300 -0.077 0.000 2.145 242 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 242 Y C 2.260 178.128 175.900 -0.054 0.000 1.145 242 Y CA 1.033 59.082 58.100 -0.085 0.000 1.148 242 Y CB -0.811 37.619 38.460 -0.051 0.000 0.981 242 Y HN 0.198 nan 8.280 nan 0.000 0.507 243 L N -0.466 120.845 121.223 0.146 0.000 2.093 243 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 243 L C 2.420 179.333 176.870 0.071 0.000 1.085 243 L CA 1.740 56.632 54.840 0.087 0.000 0.755 243 L CB -0.530 41.563 42.059 0.057 0.000 0.904 243 L HN 0.209 nan 8.230 nan 0.000 0.435 244 E N -0.172 120.065 120.200 0.062 0.000 2.072 244 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 244 E C 2.347 179.012 176.600 0.107 0.000 0.985 244 E CA 1.625 58.065 56.400 0.067 0.000 0.801 244 E CB -0.032 29.692 29.700 0.039 0.000 0.750 244 E HN 0.482 nan 8.360 nan 0.000 0.452 245 C N 0.872 120.209 119.300 0.062 0.000 2.453 245 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 245 C C 2.531 177.647 174.990 0.210 0.000 1.262 245 C CA 0.172 59.241 59.018 0.084 0.000 1.718 245 C CB -0.784 26.717 27.740 -0.398 0.000 2.031 245 C HN 0.547 nan 8.230 nan 0.000 0.480 246 I N 1.931 122.554 120.570 0.088 0.000 2.286 246 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 246 I C 2.489 178.697 176.117 0.152 0.000 1.115 246 I CA 1.509 62.886 61.300 0.129 0.000 1.392 246 I CB -1.544 36.506 38.000 0.084 0.000 1.065 246 I HN 0.542 nan 8.210 nan 0.000 0.418 247 N N 0.686 119.466 118.700 0.133 0.000 2.120 247 N HA -0.277 4.463 4.740 -0.000 0.000 0.188 247 N C 2.189 177.778 175.510 0.132 0.000 1.024 247 N CA 1.377 54.488 53.050 0.101 0.000 0.852 247 N CB -0.268 38.268 38.487 0.082 0.000 1.003 247 N HN 0.297 nan 8.380 nan 0.000 0.424 248 Y N 1.493 121.842 120.300 0.081 0.000 2.181 248 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 248 Y C 2.499 178.444 175.900 0.077 0.000 1.146 248 Y CA 1.837 59.985 58.100 0.079 0.000 1.164 248 Y CB -0.633 37.900 38.460 0.122 0.000 0.982 248 Y HN 0.194 nan 8.280 nan 0.000 0.515 249 A N -0.807 122.153 122.820 0.234 0.000 1.858 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 249 A C 2.404 179.995 177.584 0.012 0.000 1.190 249 A CA 1.944 54.060 52.037 0.132 0.000 0.617 249 A CB -1.518 17.651 19.000 0.282 0.000 0.827 249 A HN 0.394 nan 8.150 nan 0.000 0.443 250 V N 0.657 120.588 119.914 0.028 0.000 2.515 250 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 250 V C 2.701 178.748 176.094 -0.077 0.000 1.058 250 V CA 2.976 65.267 62.300 -0.016 0.000 1.064 250 V CB -0.803 31.012 31.823 -0.012 0.000 0.675 250 V HN 0.842 nan 8.190 nan 0.000 0.461 251 T N -3.310 111.179 114.554 -0.108 0.000 2.894 251 T HA -0.118 4.232 4.350 -0.000 0.000 0.258 251 T C 1.846 176.431 174.700 -0.191 0.000 1.043 251 T CA 0.778 62.791 62.100 -0.147 0.000 1.141 251 T CB -0.330 68.454 68.868 -0.141 0.000 0.873 251 T HN 0.417 nan 8.240 nan 0.000 0.449 252 Q N 0.951 120.579 119.800 -0.287 0.000 2.230 252 Q HA 0.225 4.565 4.340 -0.000 0.000 0.202 252 Q C 1.976 177.861 176.000 -0.191 0.000 0.963 252 Q CA 0.770 56.380 55.803 -0.322 0.000 0.866 252 Q CB -0.254 28.144 28.738 -0.566 0.000 0.931 252 Q HN 0.558 nan 8.270 nan 0.000 0.452 253 L N 0.708 121.848 121.223 -0.138 0.000 2.700 253 L HA 0.149 4.489 4.340 -0.000 0.000 0.234 253 L C 0.553 177.390 176.870 -0.056 0.000 1.156 253 L CA -0.348 54.442 54.840 -0.084 0.000 0.946 253 L CB -0.059 41.968 42.059 -0.054 0.000 1.216 253 L HN -0.030 nan 8.230 nan 0.000 0.493 254 N N 1.900 120.555 118.700 -0.074 0.000 2.819 254 N HA 0.246 4.986 4.740 -0.000 0.000 0.284 254 N C -0.905 174.574 175.510 -0.051 0.000 1.196 254 N CA 0.282 53.297 53.050 -0.060 0.000 1.114 254 N CB -0.135 38.300 38.487 -0.086 0.000 1.437 254 N HN 0.207 nan 8.380 nan 0.000 0.518 255 L N 2.684 123.892 121.223 -0.025 0.000 2.341 255 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 255 L C -1.293 175.581 176.870 0.008 0.000 1.009 255 L CA -2.336 52.493 54.840 -0.019 0.000 0.819 255 L CB 2.058 44.106 42.059 -0.018 0.000 1.323 255 L HN 0.177 nan 8.230 nan 0.000 0.425 256 P HA -0.168 nan 4.420 nan 0.000 0.217 256 P C 0.600 177.947 177.300 0.079 0.000 1.148 256 P CA 1.240 64.331 63.100 -0.014 0.000 0.834 256 P CB 0.018 31.698 31.700 -0.032 0.000 0.783 257 N N -1.383 117.376 118.700 0.099 0.000 2.336 257 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 257 N C -0.132 175.468 175.510 0.150 0.000 1.113 257 N CA 0.224 53.360 53.050 0.142 0.000 0.858 257 N CB -0.117 38.415 38.487 0.074 0.000 0.970 257 N HN 0.007 nan 8.380 nan 0.000 0.471 258 V N 0.610 120.625 119.914 0.168 0.000 2.630 258 V HA 0.777 4.897 4.120 -0.000 0.000 0.305 258 V C -0.167 176.032 176.094 0.174 0.000 1.046 258 V CA -1.040 61.332 62.300 0.120 0.000 0.934 258 V CB 1.492 33.357 31.823 0.070 0.000 1.003 258 V HN 0.364 nan 8.190 nan 0.000 0.451 259 A N 5.160 128.018 122.820 0.063 0.000 2.414 259 A HA 0.834 5.154 4.320 -0.000 0.000 0.286 259 A C -0.826 176.772 177.584 0.022 0.000 1.073 259 A CA -0.499 51.552 52.037 0.022 0.000 0.727 259 A CB 1.065 19.992 19.000 -0.121 0.000 1.215 259 A HN 0.764 nan 8.150 nan 0.000 0.430 260 M N 1.736 121.305 119.600 -0.052 0.000 2.508 260 M HA 0.544 5.024 4.480 -0.000 0.000 0.327 260 M C -1.581 174.632 176.300 -0.146 0.000 1.160 260 M CA -0.321 54.990 55.300 0.018 0.000 0.980 260 M CB 1.798 34.427 32.600 0.048 0.000 1.693 260 M HN 0.673 nan 8.290 nan 0.000 0.452 261 Y N 2.127 122.494 120.300 0.111 0.000 2.338 261 Y HA 0.451 5.001 4.550 -0.000 0.000 0.333 261 Y C -0.560 175.360 175.900 0.032 0.000 0.968 261 Y CA -0.616 57.525 58.100 0.067 0.000 1.123 261 Y CB 1.366 39.851 38.460 0.041 0.000 1.165 261 Y HN 0.527 nan 8.280 nan 0.000 0.452 262 L N 3.567 124.879 121.223 0.149 0.000 2.367 262 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 262 L C 0.144 177.008 176.870 -0.009 0.000 1.129 262 L CA -0.121 54.773 54.840 0.090 0.000 0.839 262 L CB 0.646 42.783 42.059 0.131 0.000 1.133 262 L HN 0.714 nan 8.230 nan 0.000 0.453 263 D N 3.140 123.551 120.400 0.019 0.000 2.455 263 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 263 D C 0.085 176.351 176.300 -0.056 0.000 1.138 263 D CA 0.373 54.370 54.000 -0.005 0.000 0.877 263 D CB 1.059 41.877 40.800 0.031 0.000 1.187 263 D HN 0.570 nan 8.370 nan 0.000 0.451 264 A N 3.392 126.171 122.820 -0.068 0.000 2.663 264 A HA 0.627 4.947 4.320 -0.000 0.000 0.273 264 A C 0.966 178.619 177.584 0.116 0.000 0.932 264 A CA 0.221 52.212 52.037 -0.078 0.000 1.055 264 A CB -0.284 18.469 19.000 -0.412 0.000 1.206 264 A HN 0.978 nan 8.150 nan 0.000 0.485 265 G N 0.807 109.616 108.800 0.015 0.000 2.582 265 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.288 265 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.288 265 G C -0.035 174.991 174.900 0.211 0.000 1.247 265 G CA 1.226 46.339 45.100 0.021 0.000 0.972 265 G HN 2.341 nan 8.290 nan 0.000 0.557 266 H N -3.959 115.154 119.070 0.072 0.000 2.960 266 H HA 0.790 5.346 4.556 -0.000 0.000 0.323 266 H C 1.193 176.250 175.328 -0.452 0.000 1.326 266 H CA 0.413 56.430 56.048 -0.053 0.000 1.124 266 H CB 0.816 30.649 29.762 0.118 0.000 1.853 266 H HN 1.356 nan 8.280 nan 0.000 0.536 267 A N 0.453 123.148 122.820 -0.209 0.000 1.927 267 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 267 A C 2.250 179.627 177.584 -0.345 0.000 1.185 267 A CA 2.413 54.289 52.037 -0.268 0.000 0.639 267 A CB -1.726 17.385 19.000 0.184 0.000 0.820 267 A HN 0.976 nan 8.150 nan 0.000 0.451 268 G N -3.211 105.369 108.800 -0.367 0.000 2.598 268 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 268 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 268 G C 1.157 175.769 174.900 -0.481 0.000 1.131 268 G CA 0.853 45.129 45.100 -1.373 0.000 0.785 268 G HN 0.586 nan 8.290 nan 0.000 0.539 269 W N 0.287 121.108 121.300 -0.798 0.000 3.096 269 W HA 0.339 4.998 4.660 -0.000 0.000 0.271 269 W C 1.693 178.083 176.519 -0.215 0.000 0.983 269 W CA 0.494 57.524 57.345 -0.524 0.000 1.978 269 W CB -0.446 28.561 29.460 -0.754 0.000 1.175 269 W HN 0.037 nan 8.180 nan 0.000 0.559 270 L N 0.711 121.863 121.223 -0.119 0.000 2.640 270 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 270 L C 2.166 178.994 176.870 -0.069 0.000 1.123 270 L CA 0.583 55.379 54.840 -0.073 0.000 0.900 270 L CB -0.800 41.228 42.059 -0.051 0.000 1.146 270 L HN 0.080 nan 8.230 nan 0.000 0.484 271 G N -0.293 108.325 108.800 -0.303 0.000 2.430 271 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 271 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 271 G C 0.144 175.061 174.900 0.029 0.000 1.146 271 G CA -0.389 44.596 45.100 -0.192 0.000 0.793 271 G HN 0.183 nan 8.290 nan 0.000 0.537 272 W N 1.111 122.411 121.300 -0.000 0.000 2.409 272 W HA 0.271 4.931 4.660 0.000 0.000 0.338 272 W C -1.206 175.360 176.519 0.078 0.000 1.273 272 W CA -1.514 55.870 57.345 0.065 0.000 1.299 272 W CB 0.126 29.616 29.460 0.050 0.000 1.192 272 W HN 0.059 nan 8.180 nan 0.000 0.565 273 P HA -0.345 nan 4.420 nan 0.000 0.217 273 P C 1.506 178.919 177.300 0.188 0.000 1.158 273 P CA 3.236 66.455 63.100 0.198 0.000 0.887 273 P CB -0.030 31.772 31.700 0.171 0.000 0.792 274 A N -0.907 122.037 122.820 0.208 0.000 2.019 274 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 274 A C 1.889 179.547 177.584 0.123 0.000 1.164 274 A CA 1.777 53.900 52.037 0.143 0.000 0.644 274 A CB -1.074 17.996 19.000 0.117 0.000 0.805 274 A HN 0.182 nan 8.150 nan 0.000 0.449 275 N N -0.692 118.103 118.700 0.159 0.000 2.373 275 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 275 N C 1.592 177.174 175.510 0.120 0.000 1.082 275 N CA 0.497 53.617 53.050 0.117 0.000 0.885 275 N CB -0.202 38.363 38.487 0.131 0.000 0.977 275 N HN 0.635 nan 8.380 nan 0.000 0.462 276 Q N 0.844 120.739 119.800 0.159 0.000 2.014 276 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 276 Q C 1.252 177.336 176.000 0.139 0.000 0.993 276 Q CA 1.923 57.832 55.803 0.177 0.000 0.850 276 Q CB -0.162 28.681 28.738 0.175 0.000 0.916 276 Q HN 0.300 nan 8.270 nan 0.000 0.417 277 D N -0.486 119.984 120.400 0.117 0.000 2.097 277 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 277 D C -0.967 175.332 176.300 -0.002 0.000 0.989 277 D CA 1.033 55.100 54.000 0.112 0.000 0.827 277 D CB -0.569 40.316 40.800 0.141 0.000 0.966 277 D HN 0.090 nan 8.370 nan 0.000 0.456 278 P HA -0.112 nan 4.420 nan 0.000 0.215 278 P C 1.042 178.246 177.300 -0.160 0.000 1.153 278 P CA 2.038 65.088 63.100 -0.084 0.000 0.853 278 P CB -0.138 31.533 31.700 -0.048 0.000 0.788 279 A N 0.021 122.767 122.820 -0.122 0.000 1.877 279 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 279 A C 2.344 179.784 177.584 -0.240 0.000 1.186 279 A CA 2.137 54.025 52.037 -0.249 0.000 0.620 279 A CB -1.662 17.339 19.000 0.002 0.000 0.822 279 A HN 0.183 nan 8.150 nan 0.000 0.443 280 A N -0.912 121.928 122.820 0.033 0.000 1.978 280 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 280 A C 2.169 179.728 177.584 -0.041 0.000 1.170 280 A CA 1.898 54.023 52.037 0.147 0.000 0.636 280 A CB -0.537 18.579 19.000 0.193 0.000 0.810 280 A HN 0.680 nan 8.150 nan 0.000 0.448 281 Q N -1.112 118.490 119.800 -0.330 0.000 2.119 281 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 281 Q C 1.948 177.828 176.000 -0.201 0.000 0.972 281 Q CA 1.418 56.934 55.803 -0.478 0.000 0.847 281 Q CB -0.190 28.234 28.738 -0.523 0.000 0.903 281 Q HN 0.557 nan 8.270 nan 0.000 0.433 282 L N -0.187 120.884 121.223 -0.253 0.000 2.027 282 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 282 L C 1.730 178.538 176.870 -0.103 0.000 1.074 282 L CA 1.702 56.394 54.840 -0.247 0.000 0.745 282 L CB -0.611 41.186 42.059 -0.438 0.000 0.898 282 L HN 0.209 nan 8.230 nan 0.000 0.433 283 F N 0.171 120.183 119.950 0.103 0.000 2.134 283 F HA -0.107 4.420 4.527 0.000 0.000 0.299 283 F C 2.580 178.591 175.800 0.352 0.000 1.097 283 F CA 1.050 59.191 58.000 0.234 0.000 1.264 283 F CB -1.635 37.514 39.000 0.248 0.000 1.001 283 F HN 0.194 nan 8.300 nan 0.000 0.479 284 A N 0.216 123.325 122.820 0.481 0.000 1.933 284 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 284 A C 2.137 179.880 177.584 0.266 0.000 1.175 284 A CA 1.790 54.101 52.037 0.456 0.000 0.628 284 A CB -0.733 18.488 19.000 0.368 0.000 0.814 284 A HN 0.334 nan 8.150 nan 0.000 0.444 285 N N 0.069 118.863 118.700 0.155 0.000 2.244 285 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 285 N C 1.652 177.198 175.510 0.061 0.000 1.016 285 N CA 1.446 54.545 53.050 0.082 0.000 0.866 285 N CB -0.344 38.160 38.487 0.029 0.000 0.980 285 N HN 0.285 nan 8.380 nan 0.000 0.430 286 V N 0.597 120.568 119.914 0.096 0.000 2.427 286 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 286 V C 2.024 178.102 176.094 -0.027 0.000 1.051 286 V CA 1.207 63.545 62.300 0.062 0.000 1.048 286 V CB -0.690 31.218 31.823 0.141 0.000 0.666 286 V HN 0.238 nan 8.190 nan 0.000 0.456 287 Y N 1.479 121.631 120.300 -0.247 0.000 2.089 287 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 287 Y C 2.527 178.226 175.900 -0.335 0.000 1.139 287 Y CA 1.923 59.694 58.100 -0.550 0.000 1.123 287 Y CB -0.230 37.526 38.460 -1.174 0.000 0.980 287 Y HN 0.128 nan 8.280 nan 0.000 0.493 288 K N -0.228 120.078 120.400 -0.157 0.000 2.097 288 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 288 K C 1.938 178.440 176.600 -0.164 0.000 1.049 288 K CA 1.449 57.634 56.287 -0.171 0.000 0.933 288 K CB -0.352 32.152 32.500 0.006 0.000 0.717 288 K HN 0.265 nan 8.250 nan 0.000 0.442 289 N N 0.895 119.534 118.700 -0.103 0.000 2.289 289 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 289 N C 0.967 176.411 175.510 -0.111 0.000 1.016 289 N CA 1.014 54.018 53.050 -0.077 0.000 0.872 289 N CB 0.053 38.520 38.487 -0.034 0.000 0.973 289 N HN 0.169 nan 8.380 nan 0.000 0.433 290 A N -1.000 121.713 122.820 -0.177 0.000 2.411 290 A HA 0.351 4.671 4.320 -0.000 0.000 0.251 290 A C 0.597 178.025 177.584 -0.260 0.000 1.317 290 A CA 0.187 52.109 52.037 -0.192 0.000 0.904 290 A CB -0.297 18.585 19.000 -0.196 0.000 0.993 290 A HN 0.117 nan 8.150 nan 0.000 0.504 291 S N -0.500 115.042 115.700 -0.264 0.000 3.635 291 S HA -0.172 4.298 4.470 -0.000 0.000 0.328 291 S C 0.465 174.820 174.600 -0.409 0.000 1.135 291 S CA 0.682 58.723 58.200 -0.264 0.000 0.942 291 S CB -2.411 60.681 63.200 -0.180 0.000 0.930 291 S HN 1.527 nan 8.310 nan 0.000 0.512 292 S N -0.651 114.603 115.700 -0.743 0.000 3.436 292 S HA -0.136 4.334 4.470 -0.000 0.000 0.393 292 S C -1.924 172.233 174.600 -0.739 0.000 0.914 292 S CA 0.510 57.915 58.200 -1.325 0.000 1.317 292 S CB -1.066 61.679 63.200 -0.758 0.000 0.920 292 S HN 0.561 nan 8.310 nan 0.000 0.564 293 P HA 0.071 nan 4.420 nan 0.000 0.263 293 P C 1.056 178.288 177.300 -0.112 0.000 1.195 293 P CA -0.300 62.644 63.100 -0.260 0.000 0.762 293 P CB 0.539 32.117 31.700 -0.204 0.000 0.799 294 R N 4.434 124.891 120.500 -0.072 0.000 2.120 294 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 294 R C 1.577 177.887 176.300 0.018 0.000 1.123 294 R CA 2.002 58.094 56.100 -0.013 0.000 0.975 294 R CB -0.933 29.335 30.300 -0.052 0.000 0.866 294 R HN 0.505 nan 8.270 nan 0.000 0.446 295 A N 0.676 123.498 122.820 0.004 0.000 2.119 295 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 295 A C 1.075 178.686 177.584 0.044 0.000 1.153 295 A CA 0.110 52.176 52.037 0.048 0.000 0.692 295 A CB -0.209 18.810 19.000 0.032 0.000 0.799 295 A HN 0.230 nan 8.150 nan 0.000 0.458 296 L N 0.673 121.925 121.223 0.048 0.000 2.404 296 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 296 L C 1.319 178.282 176.870 0.156 0.000 1.184 296 L CA -0.028 54.856 54.840 0.074 0.000 1.013 296 L CB -0.163 41.941 42.059 0.074 0.000 1.318 296 L HN 0.392 nan 8.230 nan 0.000 0.435 297 R N 2.775 123.243 120.500 -0.054 0.000 2.115 297 R HA 0.242 4.582 4.340 -0.000 0.000 0.226 297 R C 0.834 177.129 176.300 -0.009 0.000 1.100 297 R CA 1.210 57.268 56.100 -0.069 0.000 0.980 297 R CB 0.131 30.226 30.300 -0.342 0.000 0.875 297 R HN 0.774 nan 8.270 nan 0.000 0.445 298 G N -1.349 107.388 108.800 -0.105 0.000 2.552 298 G HA2 0.205 4.165 3.960 -0.000 0.000 0.137 298 G HA3 0.205 4.165 3.960 -0.000 0.000 0.137 298 G C -1.675 173.107 174.900 -0.197 0.000 1.135 298 G CA -0.592 44.355 45.100 -0.256 0.000 1.047 298 G HN 0.043 nan 8.290 nan 0.000 0.501 299 L N 0.363 121.357 121.223 -0.382 0.000 2.333 299 L HA 0.824 5.164 4.340 -0.000 0.000 0.263 299 L C -0.015 176.867 176.870 0.019 0.000 1.014 299 L CA -1.109 53.589 54.840 -0.236 0.000 0.820 299 L CB 2.308 44.044 42.059 -0.538 0.000 1.352 299 L HN 0.867 nan 8.230 nan 0.000 0.421 300 A N 0.701 123.533 122.820 0.019 0.000 2.318 300 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 300 A C -0.305 177.314 177.584 0.057 0.000 1.170 300 A CA -0.400 51.636 52.037 -0.001 0.000 0.810 300 A CB 1.357 20.317 19.000 -0.066 0.000 1.198 300 A HN 0.699 nan 8.150 nan 0.000 0.484 301 T N -0.717 113.905 114.554 0.113 0.000 2.916 301 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 301 T C 0.242 175.060 174.700 0.197 0.000 1.055 301 T CA -0.230 62.008 62.100 0.229 0.000 1.009 301 T CB 1.260 70.353 68.868 0.374 0.000 1.118 301 T HN 1.167 nan 8.240 nan 0.000 0.497 302 N N -0.253 118.606 118.700 0.265 0.000 2.741 302 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 302 N C -0.336 175.229 175.510 0.091 0.000 1.112 302 N CA 0.805 53.971 53.050 0.194 0.000 0.750 302 N CB -1.629 36.969 38.487 0.185 0.000 1.119 302 N HN 0.687 nan 8.380 nan 0.000 0.561 303 V N 0.582 120.556 119.914 0.100 0.000 2.493 303 V HA 0.321 4.441 4.120 -0.000 0.000 0.292 303 V C 1.671 177.805 176.094 0.067 0.000 1.016 303 V CA 0.881 63.219 62.300 0.063 0.000 1.097 303 V CB 0.198 32.045 31.823 0.040 0.000 0.947 303 V HN 0.643 nan 8.190 nan 0.000 0.479 304 A N 3.343 126.172 122.820 0.015 0.000 2.979 304 A HA -0.258 4.062 4.320 -0.000 0.000 0.260 304 A C 0.547 177.951 177.584 -0.301 0.000 1.282 304 A CA 1.614 53.589 52.037 -0.104 0.000 0.971 304 A CB -2.177 16.797 19.000 -0.042 0.000 1.124 304 A HN 0.883 nan 8.150 nan 0.000 0.826 305 N N -2.807 115.714 118.700 -0.299 0.000 2.879 305 N HA 0.765 5.504 4.740 -0.000 0.000 0.329 305 N C 0.277 175.428 175.510 -0.597 0.000 1.337 305 N CA -0.183 52.596 53.050 -0.451 0.000 0.844 305 N CB 0.522 38.852 38.487 -0.262 0.000 1.236 305 N HN 0.205 nan 8.380 nan 0.000 0.601 306 Y N -1.618 118.685 120.300 0.004 0.000 2.675 306 Y HA 0.445 4.995 4.550 -0.000 0.000 0.248 306 Y C -0.347 175.618 175.900 0.108 0.000 1.161 306 Y CA -0.784 57.343 58.100 0.047 0.000 1.203 306 Y CB -0.408 38.071 38.460 0.031 0.000 1.262 306 Y HN 0.228 nan 8.280 nan 0.000 0.544 307 N N 1.559 120.421 118.700 0.270 0.000 2.416 307 N HA 0.136 4.876 4.740 -0.000 0.000 0.246 307 N C 0.626 176.305 175.510 0.281 0.000 1.260 307 N CA 0.642 53.889 53.050 0.328 0.000 0.897 307 N CB 0.872 39.586 38.487 0.378 0.000 1.110 307 N HN 0.429 nan 8.380 nan 0.000 0.439 308 G N -0.027 108.934 108.800 0.267 0.000 2.476 308 G HA2 0.050 4.010 3.960 -0.000 0.000 0.269 308 G HA3 0.050 4.010 3.960 -0.000 0.000 0.269 308 G C 0.815 175.887 174.900 0.288 0.000 1.195 308 G CA -0.748 44.496 45.100 0.239 0.000 0.843 308 G HN 0.786 nan 8.290 nan 0.000 0.545 309 W N 2.357 123.732 121.300 0.127 0.000 2.408 309 W HA -0.073 4.587 4.660 -0.000 0.000 0.311 309 W C 0.556 177.142 176.519 0.112 0.000 1.190 309 W CA 1.235 58.671 57.345 0.150 0.000 1.321 309 W CB 0.286 29.873 29.460 0.211 0.000 1.143 309 W HN 0.616 nan 8.180 nan 0.000 0.501 310 N N 0.780 119.327 118.700 -0.255 0.000 2.387 310 N HA 0.069 4.809 4.740 -0.000 0.000 0.259 310 N C 0.012 175.430 175.510 -0.154 0.000 1.369 310 N CA -0.122 52.655 53.050 -0.456 0.000 0.867 310 N CB -1.448 36.666 38.487 -0.622 0.000 1.341 310 N HN 0.297 nan 8.380 nan 0.000 0.495 311 I N -0.965 119.593 120.570 -0.020 0.000 2.845 311 I HA 0.037 4.207 4.170 -0.000 0.000 0.296 311 I C 1.022 177.206 176.117 0.110 0.000 1.216 311 I CA 0.181 61.517 61.300 0.060 0.000 1.438 311 I CB 0.486 38.551 38.000 0.109 0.000 1.342 311 I HN 0.098 nan 8.210 nan 0.000 0.577 312 T N 0.864 115.463 114.554 0.076 0.000 3.129 312 T HA 0.079 4.429 4.350 -0.000 0.000 0.251 312 T C 0.671 175.427 174.700 0.093 0.000 1.117 312 T CA 0.187 62.338 62.100 0.085 0.000 1.034 312 T CB -0.124 68.755 68.868 0.019 0.000 0.968 312 T HN 0.678 nan 8.240 nan 0.000 0.526 313 S N 2.617 118.329 115.700 0.020 0.000 2.557 313 S HA 0.535 5.005 4.470 -0.000 0.000 0.291 313 S C -3.075 171.226 174.600 -0.498 0.000 1.116 313 S CA -1.626 56.459 58.200 -0.192 0.000 0.992 313 S CB 1.697 64.805 63.200 -0.153 0.000 1.028 313 S HN 0.082 nan 8.310 nan 0.000 0.484 314 P HA 0.276 nan 4.420 nan 0.000 0.276 314 P C -2.568 174.302 177.300 -0.716 0.000 1.264 314 P CA -1.068 61.300 63.100 -1.221 0.000 0.769 314 P CB -0.120 30.856 31.700 -1.208 0.000 0.840 315 P HA -0.032 nan 4.420 nan 0.000 0.270 315 P C 1.339 178.142 177.300 -0.829 0.000 1.223 315 P CA -0.030 62.583 63.100 -0.812 0.000 0.785 315 P CB 0.498 31.473 31.700 -1.209 0.000 0.923 316 S N 1.848 117.178 115.700 -0.617 0.000 2.374 316 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 316 S C 1.894 176.300 174.600 -0.324 0.000 1.037 316 S CA 1.641 59.620 58.200 -0.368 0.000 1.024 316 S CB -1.865 61.224 63.200 -0.185 0.000 0.861 316 S HN 0.606 nan 8.310 nan 0.000 0.456 317 Y N 2.572 122.749 120.300 -0.205 0.000 2.639 317 Y HA 0.198 4.748 4.550 -0.000 0.000 0.297 317 Y C 2.216 177.949 175.900 -0.278 0.000 1.151 317 Y CA 0.643 58.643 58.100 -0.167 0.000 1.335 317 Y CB -1.664 36.713 38.460 -0.139 0.000 0.994 317 Y HN 0.438 nan 8.280 nan 0.000 0.548 318 T N -3.202 110.976 114.554 -0.626 0.000 3.122 318 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 318 T C 0.534 175.099 174.700 -0.226 0.000 1.067 318 T CA -0.357 61.290 62.100 -0.755 0.000 0.966 318 T CB -0.304 67.900 68.868 -1.107 0.000 1.002 318 T HN 0.239 nan 8.240 nan 0.000 0.542 319 Q N 1.484 121.223 119.800 -0.102 0.000 2.398 319 Q HA 0.337 4.677 4.340 -0.000 0.000 0.329 319 Q C 1.465 177.571 176.000 0.175 0.000 1.079 319 Q CA 1.666 57.471 55.803 0.002 0.000 1.041 319 Q CB -0.574 28.182 28.738 0.030 0.000 1.084 319 Q HN 0.650 nan 8.270 nan 0.000 0.386 320 G N 3.373 112.244 108.800 0.118 0.000 2.258 320 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 320 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 320 G C 0.045 175.031 174.900 0.144 0.000 1.006 320 G CA 0.062 45.304 45.100 0.236 0.000 0.620 320 G HN 0.751 nan 8.290 nan 0.000 0.511 321 N N 1.106 119.696 118.700 -0.183 0.000 2.457 321 N HA 0.673 5.413 4.740 -0.000 0.000 0.250 321 N C 1.256 176.684 175.510 -0.135 0.000 0.982 321 N CA 0.607 53.361 53.050 -0.494 0.000 0.941 321 N CB 1.141 38.882 38.487 -1.244 0.000 1.120 321 N HN 0.535 nan 8.380 nan 0.000 0.505 322 A N 3.110 125.906 122.820 -0.039 0.000 2.019 322 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 322 A C 0.635 178.246 177.584 0.045 0.000 1.164 322 A CA 0.829 52.896 52.037 0.050 0.000 0.644 322 A CB -0.034 18.988 19.000 0.037 0.000 0.805 322 A HN 0.429 nan 8.150 nan 0.000 0.449 323 V N 1.506 121.403 119.914 -0.028 0.000 2.258 323 V HA 0.137 4.257 4.120 -0.000 0.000 0.258 323 V C 0.358 176.484 176.094 0.054 0.000 1.121 323 V CA -0.133 62.138 62.300 -0.049 0.000 0.942 323 V CB -0.843 30.974 31.823 -0.011 0.000 1.170 323 V HN 0.654 nan 8.190 nan 0.000 0.487 324 Y N 2.496 122.803 120.300 0.011 0.000 2.467 324 Y HA 0.470 5.020 4.550 -0.000 0.000 0.250 324 Y C 0.424 176.379 175.900 0.093 0.000 1.155 324 Y CA -1.162 56.954 58.100 0.026 0.000 1.249 324 Y CB -0.140 38.209 38.460 -0.187 0.000 1.146 324 Y HN 0.645 nan 8.280 nan 0.000 0.524 325 N N -1.430 117.215 118.700 -0.091 0.000 2.647 325 N HA 0.180 4.920 4.740 -0.000 0.000 0.266 325 N C 0.164 175.712 175.510 0.064 0.000 1.373 325 N CA -0.753 52.303 53.050 0.009 0.000 0.807 325 N CB 0.779 39.168 38.487 -0.164 0.000 1.513 325 N HN -0.100 nan 8.380 nan 0.000 0.505 326 E N 0.143 120.448 120.200 0.176 0.000 2.204 326 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 326 E C 1.020 177.701 176.600 0.135 0.000 0.989 326 E CA 0.846 57.423 56.400 0.295 0.000 0.824 326 E CB -0.029 29.953 29.700 0.471 0.000 0.756 326 E HN 0.725 nan 8.360 nan 0.000 0.477 327 K N 0.862 121.109 120.400 -0.255 0.000 2.057 327 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 327 K C 2.243 178.739 176.600 -0.174 0.000 1.049 327 K CA 0.723 56.685 56.287 -0.541 0.000 0.931 327 K CB -0.051 31.762 32.500 -1.145 0.000 0.714 327 K HN 0.058 nan 8.250 nan 0.000 0.440 328 L N 0.160 121.263 121.223 -0.199 0.000 2.093 328 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 328 L C 2.535 179.402 176.870 -0.005 0.000 1.085 328 L CA 1.024 55.787 54.840 -0.128 0.000 0.755 328 L CB -0.571 41.350 42.059 -0.230 0.000 0.904 328 L HN 0.275 nan 8.230 nan 0.000 0.435 329 Y N 1.609 121.844 120.300 -0.108 0.000 2.114 329 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 329 Y C 2.411 178.204 175.900 -0.179 0.000 1.143 329 Y CA 1.728 59.780 58.100 -0.081 0.000 1.135 329 Y CB -0.458 37.996 38.460 -0.010 0.000 0.980 329 Y HN 0.216 nan 8.280 nan 0.000 0.499 330 I N -2.492 117.729 120.570 -0.582 0.000 2.394 330 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 330 I C 1.989 177.588 176.117 -0.863 0.000 1.136 330 I CA 1.748 62.346 61.300 -1.171 0.000 1.425 330 I CB -0.797 36.284 38.000 -1.530 0.000 1.079 330 I HN 0.141 nan 8.210 nan 0.000 0.425 331 H N 1.283 120.109 119.070 -0.406 0.000 2.529 331 H HA 0.198 4.754 4.556 0.000 0.000 0.277 331 H C 2.318 177.540 175.328 -0.176 0.000 0.999 331 H CA 1.246 57.140 56.048 -0.256 0.000 1.256 331 H CB 0.425 30.072 29.762 -0.192 0.000 1.402 331 H HN 0.556 nan 8.280 nan 0.000 0.566 332 A N 0.495 123.274 122.820 -0.069 0.000 1.911 332 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 332 A C 2.327 179.899 177.584 -0.019 0.000 1.189 332 A CA 0.278 52.310 52.037 -0.008 0.000 0.639 332 A CB -0.280 18.752 19.000 0.053 0.000 0.839 332 A HN 0.304 nan 8.150 nan 0.000 0.449 333 I N -0.484 120.031 120.570 -0.092 0.000 2.876 333 I HA 0.009 4.179 4.170 -0.000 0.000 0.264 333 I C 2.205 178.307 176.117 -0.025 0.000 1.204 333 I CA 0.849 62.131 61.300 -0.030 0.000 1.485 333 I CB -0.144 37.820 38.000 -0.060 0.000 1.103 333 I HN 0.339 nan 8.210 nan 0.000 0.446 334 G N 1.886 110.634 108.800 -0.087 0.000 2.514 334 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 334 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 334 G C -0.643 174.210 174.900 -0.078 0.000 1.198 334 G CA 0.887 45.965 45.100 -0.036 0.000 0.780 334 G HN 0.309 nan 8.290 nan 0.000 0.565 335 P HA -0.023 nan 4.420 nan 0.000 0.218 335 P C 1.987 179.276 177.300 -0.017 0.000 1.148 335 P CA 0.691 63.765 63.100 -0.043 0.000 0.822 335 P CB -0.114 31.573 31.700 -0.023 0.000 0.784 336 L N -1.866 119.372 121.223 0.024 0.000 2.201 336 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 336 L C 2.339 179.316 176.870 0.179 0.000 1.105 336 L CA 1.034 55.934 54.840 0.100 0.000 0.775 336 L CB -0.875 41.282 42.059 0.164 0.000 0.913 336 L HN 0.004 nan 8.230 nan 0.000 0.440 337 L N -0.133 121.141 121.223 0.084 0.000 2.056 337 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 337 L C 2.930 179.847 176.870 0.079 0.000 1.078 337 L CA 1.201 56.083 54.840 0.071 0.000 0.749 337 L CB -0.674 41.253 42.059 -0.220 0.000 0.901 337 L HN 0.238 nan 8.230 nan 0.000 0.433 338 A N 0.219 123.029 122.820 -0.016 0.000 1.902 338 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 338 A C 1.976 179.564 177.584 0.005 0.000 1.181 338 A CA 1.936 53.969 52.037 -0.007 0.000 0.623 338 A CB -0.591 18.381 19.000 -0.047 0.000 0.818 338 A HN 0.435 nan 8.150 nan 0.000 0.443 339 N N -0.112 118.559 118.700 -0.049 0.000 2.289 339 N HA -0.104 4.635 4.740 -0.000 0.000 0.184 339 N C 0.912 176.279 175.510 -0.238 0.000 1.016 339 N CA 1.136 54.087 53.050 -0.165 0.000 0.872 339 N CB -0.398 37.925 38.487 -0.273 0.000 0.973 339 N HN 0.624 nan 8.380 nan 0.000 0.433 340 H N -1.293 117.823 119.070 0.076 0.000 2.505 340 H HA 0.319 4.875 4.556 0.000 0.000 0.289 340 H C 1.094 176.500 175.328 0.131 0.000 1.052 340 H CA 0.588 56.695 56.048 0.097 0.000 1.156 340 H CB 0.302 30.130 29.762 0.109 0.000 1.507 340 H HN 0.291 nan 8.280 nan 0.000 0.548 341 G N 0.651 109.570 108.800 0.198 0.000 2.179 341 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 341 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 341 G C -0.259 174.814 174.900 0.287 0.000 0.990 341 G CA -0.095 45.131 45.100 0.210 0.000 0.646 341 G HN 0.358 nan 8.290 nan 0.000 0.517 342 W N 3.750 125.056 121.300 0.010 0.000 2.406 342 W HA 0.728 5.388 4.660 0.000 0.000 0.308 342 W C 0.569 176.958 176.519 -0.217 0.000 0.965 342 W CA -1.129 56.091 57.345 -0.209 0.000 1.589 342 W CB 0.431 29.680 29.460 -0.352 0.000 1.417 342 W HN 0.531 nan 8.180 nan 0.000 0.415 343 S N 3.326 119.126 115.700 0.167 0.000 2.693 343 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 343 S C 0.561 175.162 174.600 0.002 0.000 1.192 343 S CA -0.219 57.990 58.200 0.015 0.000 0.994 343 S CB 1.159 64.388 63.200 0.048 0.000 1.012 343 S HN 0.474 nan 8.310 nan 0.000 0.550 344 N N -0.524 118.118 118.700 -0.097 0.000 2.747 344 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 344 N C -0.224 175.210 175.510 -0.126 0.000 1.107 344 N CA 0.988 54.020 53.050 -0.030 0.000 0.707 344 N CB -1.798 36.804 38.487 0.193 0.000 1.054 344 N HN 1.015 nan 8.380 nan 0.000 0.555 345 A N -0.013 122.462 122.820 -0.575 0.000 2.301 345 A HA 0.708 5.027 4.320 -0.000 0.000 0.298 345 A C 0.011 177.065 177.584 -0.884 0.000 1.185 345 A CA -0.132 51.394 52.037 -0.851 0.000 0.830 345 A CB 0.423 18.385 19.000 -1.731 0.000 1.112 345 A HN 0.164 nan 8.150 nan 0.000 0.508 346 F N 0.417 120.083 119.950 -0.474 0.000 2.631 346 F HA 0.831 5.358 4.527 -0.000 0.000 0.350 346 F C -0.313 175.242 175.800 -0.408 0.000 1.080 346 F CA -0.562 57.298 58.000 -0.232 0.000 1.026 346 F CB 1.635 40.655 39.000 0.032 0.000 1.347 346 F HN 0.493 nan 8.300 nan 0.000 0.501 347 F N 0.691 120.727 119.950 0.144 0.000 2.620 347 F HA 0.722 5.249 4.527 0.000 0.000 0.320 347 F C -0.471 175.214 175.800 -0.192 0.000 1.069 347 F CA -1.487 56.510 58.000 -0.006 0.000 0.953 347 F CB 1.721 40.636 39.000 -0.142 0.000 1.322 347 F HN 0.247 nan 8.300 nan 0.000 0.479 348 I N -1.183 119.305 120.570 -0.137 0.000 2.686 348 I HA 0.804 4.974 4.170 -0.000 0.000 0.295 348 I C -1.300 174.700 176.117 -0.195 0.000 1.114 348 I CA -0.553 60.509 61.300 -0.396 0.000 1.038 348 I CB 2.383 39.944 38.000 -0.733 0.000 1.238 348 I HN 0.436 nan 8.210 nan 0.000 0.420 349 T N 3.002 117.449 114.554 -0.179 0.000 2.841 349 T HA 0.245 4.595 4.350 -0.000 0.000 0.285 349 T C -0.797 173.925 174.700 0.037 0.000 0.991 349 T CA -0.251 61.841 62.100 -0.013 0.000 0.966 349 T CB 1.498 70.415 68.868 0.083 0.000 0.962 349 T HN 0.655 nan 8.240 nan 0.000 0.438 350 D N 2.135 122.567 120.400 0.054 0.000 2.390 350 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 350 D C 0.331 176.698 176.300 0.111 0.000 1.144 350 D CA 0.171 54.217 54.000 0.075 0.000 0.880 350 D CB 0.864 41.680 40.800 0.027 0.000 1.182 350 D HN 0.330 nan 8.370 nan 0.000 0.451 351 Q N 2.215 122.096 119.800 0.134 0.000 2.093 351 Q HA 0.172 4.512 4.340 -0.000 0.000 0.217 351 Q C 1.473 177.401 176.000 -0.121 0.000 0.785 351 Q CA -0.103 55.759 55.803 0.099 0.000 1.038 351 Q CB 1.185 30.029 28.738 0.176 0.000 1.190 351 Q HN 0.659 nan 8.270 nan 0.000 0.468 352 G N 1.111 109.659 108.800 -0.420 0.000 2.501 352 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 352 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 352 G C 1.172 175.754 174.900 -0.529 0.000 1.114 352 G CA 0.398 44.850 45.100 -1.080 0.000 0.757 352 G HN 0.138 nan 8.290 nan 0.000 0.559 353 R N -0.481 119.873 120.500 -0.243 0.000 2.615 353 R HA 0.211 4.551 4.340 -0.000 0.000 0.448 353 R C 0.477 176.815 176.300 0.064 0.000 1.009 353 R CA -0.036 56.010 56.100 -0.091 0.000 1.111 353 R CB 0.784 31.059 30.300 -0.041 0.000 1.461 353 R HN 0.151 nan 8.270 nan 0.000 0.587 354 S N -0.291 115.434 115.700 0.040 0.000 2.554 354 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 354 S C 1.644 176.303 174.600 0.097 0.000 0.980 354 S CA 0.116 58.385 58.200 0.114 0.000 0.939 354 S CB 1.131 64.413 63.200 0.138 0.000 0.832 354 S HN 0.552 nan 8.310 nan 0.000 0.486 355 G N 1.943 110.784 108.800 0.068 0.000 2.450 355 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 355 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 355 G C 0.542 175.468 174.900 0.043 0.000 1.130 355 G CA 0.608 45.748 45.100 0.067 0.000 0.760 355 G HN 0.393 nan 8.290 nan 0.000 0.557 356 K N 0.584 121.000 120.400 0.026 0.000 2.307 356 K HA 0.368 4.688 4.320 -0.000 0.000 0.263 356 K C -0.943 175.677 176.600 0.034 0.000 0.973 356 K CA -0.520 55.773 56.287 0.010 0.000 0.846 356 K CB 0.760 33.241 32.500 -0.032 0.000 1.100 356 K HN -0.041 nan 8.250 nan 0.000 0.438 357 Q N 3.404 123.225 119.800 0.036 0.000 2.323 357 Q HA 0.398 4.738 4.340 -0.000 0.000 0.271 357 Q C -2.356 173.652 176.000 0.013 0.000 1.048 357 Q CA -1.954 53.880 55.803 0.051 0.000 0.792 357 Q CB 1.632 30.409 28.738 0.064 0.000 1.280 357 Q HN 0.612 nan 8.270 nan 0.000 0.441 358 P HA 0.177 nan 4.420 nan 0.000 0.274 358 P C 0.041 177.408 177.300 0.110 0.000 1.237 358 P CA -0.229 62.919 63.100 0.080 0.000 0.793 358 P CB 0.534 32.244 31.700 0.016 0.000 0.977 359 T N -2.554 112.103 114.554 0.172 0.000 2.793 359 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 359 T C 1.173 175.845 174.700 -0.047 0.000 1.038 359 T CA -0.058 62.033 62.100 -0.015 0.000 0.948 359 T CB 0.175 68.948 68.868 -0.157 0.000 1.231 359 T HN 0.386 nan 8.240 nan 0.000 0.538 360 G N -0.542 108.167 108.800 -0.152 0.000 3.314 360 G HA2 0.191 4.151 3.960 -0.000 0.000 0.238 360 G HA3 0.191 4.151 3.960 -0.000 0.000 0.238 360 G C 0.287 175.079 174.900 -0.180 0.000 1.184 360 G CA -0.425 44.598 45.100 -0.128 0.000 0.806 360 G HN 0.712 nan 8.290 nan 0.000 0.536 361 Q N 0.006 119.611 119.800 -0.325 0.000 2.311 361 Q HA 0.156 4.496 4.340 -0.000 0.000 0.272 361 Q C 0.995 176.866 176.000 -0.215 0.000 1.012 361 Q CA 0.236 55.805 55.803 -0.391 0.000 0.891 361 Q CB 0.959 29.261 28.738 -0.727 0.000 1.201 361 Q HN 0.368 nan 8.270 nan 0.000 0.391 362 Q N 0.943 120.680 119.800 -0.105 0.000 2.376 362 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 362 Q C -0.216 175.811 176.000 0.045 0.000 0.921 362 Q CA 0.635 56.433 55.803 -0.008 0.000 0.911 362 Q CB 0.788 29.515 28.738 -0.018 0.000 1.032 362 Q HN 0.435 nan 8.270 nan 0.000 0.510 363 Q N -1.570 118.246 119.800 0.026 0.000 2.331 363 Q HA 0.035 4.375 4.340 -0.000 0.000 0.272 363 Q C -0.534 175.567 176.000 0.168 0.000 1.062 363 Q CA -0.425 55.454 55.803 0.127 0.000 0.806 363 Q CB 1.043 29.844 28.738 0.106 0.000 1.312 363 Q HN 0.209 nan 8.270 nan 0.000 0.431 364 W N 3.243 124.605 121.300 0.104 0.000 2.350 364 W HA -0.067 4.593 4.660 0.000 0.000 0.289 364 W C 1.424 178.010 176.519 0.111 0.000 1.215 364 W CA 2.249 59.666 57.345 0.120 0.000 1.236 364 W CB -0.301 29.368 29.460 0.348 0.000 1.130 364 W HN 0.826 nan 8.180 nan 0.000 0.541 365 G N -0.365 108.615 108.800 0.299 0.000 2.679 365 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 365 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 365 G C 0.031 175.029 174.900 0.162 0.000 1.137 365 G CA 0.079 45.277 45.100 0.163 0.000 0.787 365 G HN 0.007 nan 8.290 nan 0.000 0.534 366 D N 0.706 121.167 120.400 0.101 0.000 2.338 366 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 366 D C 1.134 177.419 176.300 -0.024 0.000 1.237 366 D CA -0.491 53.484 54.000 -0.042 0.000 0.883 366 D CB 0.309 41.058 40.800 -0.086 0.000 1.087 366 D HN 0.615 nan 8.370 nan 0.000 0.485 367 W N 1.106 122.409 121.300 0.005 0.000 2.975 367 W HA 0.188 4.848 4.660 -0.000 0.000 0.316 367 W C -0.055 176.539 176.519 0.127 0.000 1.131 367 W CA -0.565 56.836 57.345 0.094 0.000 1.624 367 W CB -0.461 28.996 29.460 -0.005 0.000 1.038 367 W HN 0.207 nan 8.180 nan 0.000 0.571 368 c N 5.472 123.713 118.600 -0.599 0.000 2.482 368 c HA 0.180 4.750 4.570 -0.000 0.000 0.378 368 c C 1.090 175.096 174.090 -0.140 0.000 1.284 368 c CA -0.287 55.787 56.329 -0.426 0.000 1.826 368 c CB -1.335 40.643 42.510 -0.887 0.000 2.473 368 c HN 0.342 nan 8.230 nan 0.000 0.562 369 N N 3.949 122.633 118.700 -0.028 0.000 2.700 369 N HA -0.160 4.580 4.740 -0.000 0.000 0.265 369 N C -0.113 175.447 175.510 0.084 0.000 0.975 369 N CA 0.580 53.556 53.050 -0.124 0.000 0.800 369 N CB -0.837 37.663 38.487 0.020 0.000 0.908 369 N HN 0.616 nan 8.380 nan 0.000 0.551 370 V N 1.624 121.516 119.914 -0.036 0.000 2.557 370 V HA -0.051 4.068 4.120 -0.000 0.000 0.301 370 V C 1.648 177.687 176.094 -0.092 0.000 1.026 370 V CA -0.123 62.024 62.300 -0.255 0.000 1.137 370 V CB 0.059 31.338 31.823 -0.906 0.000 0.917 370 V HN 0.324 nan 8.190 nan 0.000 0.484 371 I N 2.179 122.676 120.570 -0.123 0.000 2.945 371 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 371 I C 1.177 177.172 176.117 -0.203 0.000 1.093 371 I CA 0.145 61.355 61.300 -0.149 0.000 1.336 371 I CB 0.241 38.175 38.000 -0.111 0.000 1.435 371 I HN 0.820 nan 8.210 nan 0.000 0.593 372 G N 2.297 110.970 108.800 -0.211 0.000 2.221 372 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.265 372 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.265 372 G C 0.090 174.882 174.900 -0.180 0.000 1.041 372 G CA 0.398 45.392 45.100 -0.177 0.000 0.807 372 G HN 1.314 nan 8.290 nan 0.000 0.502 373 T N -2.540 111.868 114.554 -0.244 0.000 2.942 373 T HA 0.916 5.266 4.350 -0.000 0.000 0.289 373 T C 0.262 174.808 174.700 -0.257 0.000 1.044 373 T CA 0.026 62.017 62.100 -0.182 0.000 1.023 373 T CB 2.937 71.759 68.868 -0.077 0.000 1.123 373 T HN 1.672 nan 8.240 nan 0.000 0.512 374 G N 0.151 108.841 108.800 -0.184 0.000 2.692 374 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 374 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 374 G C -1.287 173.511 174.900 -0.171 0.000 1.423 374 G CA -0.995 43.961 45.100 -0.240 0.000 0.843 374 G HN 0.579 nan 8.290 nan 0.000 0.486 375 F N 0.570 120.488 119.950 -0.054 0.000 2.602 375 F HA 0.430 4.957 4.527 -0.000 0.000 0.367 375 F C 1.385 177.206 175.800 0.036 0.000 1.126 375 F CA 1.306 59.255 58.000 -0.085 0.000 1.321 375 F CB 0.964 40.092 39.000 0.213 0.000 1.094 375 F HN 0.572 nan 8.300 nan 0.000 0.594 376 G N 2.144 111.073 108.800 0.215 0.000 3.008 376 G HA2 0.508 4.468 3.960 -0.000 0.000 0.181 376 G HA3 0.508 4.468 3.960 -0.000 0.000 0.181 376 G C -0.401 174.688 174.900 0.316 0.000 1.309 376 G CA -1.107 44.120 45.100 0.212 0.000 1.009 376 G HN 0.528 nan 8.290 nan 0.000 0.584 377 I N 1.709 122.357 120.570 0.130 0.000 2.906 377 I HA -0.039 4.131 4.170 -0.000 0.000 0.302 377 I C 0.630 176.835 176.117 0.146 0.000 1.220 377 I CA 0.021 61.290 61.300 -0.052 0.000 1.441 377 I CB 0.270 37.967 38.000 -0.504 0.000 1.336 377 I HN 0.170 nan 8.210 nan 0.000 0.565 378 R N 6.696 127.187 120.500 -0.015 0.000 2.594 378 R HA 0.276 4.616 4.340 -0.000 0.000 0.272 378 R C -2.301 173.914 176.300 -0.142 0.000 1.074 378 R CA -2.147 53.856 56.100 -0.162 0.000 1.105 378 R CB -0.458 29.709 30.300 -0.223 0.000 1.008 378 R HN 0.264 nan 8.270 nan 0.000 0.472 379 P HA -0.007 nan 4.420 nan 0.000 0.262 379 P C -0.459 176.838 177.300 -0.006 0.000 1.182 379 P CA 0.677 63.729 63.100 -0.079 0.000 0.761 379 P CB 0.692 32.300 31.700 -0.154 0.000 0.795 380 S N 2.030 117.771 115.700 0.068 0.000 2.580 380 S HA 0.522 4.992 4.470 -0.000 0.000 0.281 380 S C 0.143 174.717 174.600 -0.044 0.000 1.129 380 S CA -0.064 58.172 58.200 0.061 0.000 0.862 380 S CB 0.413 63.687 63.200 0.123 0.000 1.090 380 S HN 0.253 nan 8.310 nan 0.000 0.451 381 A N 2.890 125.678 122.820 -0.053 0.000 2.178 381 A HA 0.307 4.626 4.320 -0.000 0.000 0.211 381 A C 0.594 178.103 177.584 -0.126 0.000 1.157 381 A CA 0.172 52.130 52.037 -0.132 0.000 0.780 381 A CB -0.693 18.298 19.000 -0.015 0.000 0.828 381 A HN 0.816 nan 8.150 nan 0.000 0.476 382 N N 1.184 119.861 118.700 -0.039 0.000 2.971 382 N HA 0.110 4.850 4.740 -0.000 0.000 0.294 382 N C 0.941 176.463 175.510 0.021 0.000 1.210 382 N CA 0.436 53.488 53.050 0.004 0.000 1.157 382 N CB 0.393 38.910 38.487 0.049 0.000 1.450 382 N HN 0.472 nan 8.380 nan 0.000 0.527 383 T N -2.601 111.865 114.554 -0.146 0.000 3.065 383 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 383 T C 1.651 176.381 174.700 0.049 0.000 1.099 383 T CA 0.287 62.221 62.100 -0.277 0.000 1.063 383 T CB 0.128 68.541 68.868 -0.758 0.000 0.948 383 T HN 0.384 nan 8.240 nan 0.000 0.506 384 G N 1.317 110.157 108.800 0.068 0.000 2.203 384 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 384 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 384 G C -0.297 174.697 174.900 0.157 0.000 1.012 384 G CA 0.382 45.555 45.100 0.122 0.000 0.749 384 G HN 0.783 nan 8.290 nan 0.000 0.512 385 D N -0.987 119.500 120.400 0.145 0.000 2.936 385 D HA 0.504 5.144 4.640 -0.000 0.000 0.238 385 D C 1.535 177.936 176.300 0.169 0.000 1.248 385 D CA 0.279 54.410 54.000 0.220 0.000 0.903 385 D CB 1.130 42.183 40.800 0.423 0.000 1.544 385 D HN 0.203 nan 8.370 nan 0.000 0.543 386 S N 3.397 119.211 115.700 0.190 0.000 2.365 386 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 386 S C 2.029 176.783 174.600 0.256 0.000 1.039 386 S CA 0.805 59.127 58.200 0.203 0.000 1.033 386 S CB -0.350 62.960 63.200 0.184 0.000 0.887 386 S HN 0.630 nan 8.310 nan 0.000 0.447 387 L N 0.041 121.340 121.223 0.127 0.000 2.313 387 L HA 0.267 4.607 4.340 -0.000 0.000 0.214 387 L C 0.719 177.723 176.870 0.224 0.000 1.119 387 L CA 0.161 55.041 54.840 0.066 0.000 0.809 387 L CB -0.248 41.611 42.059 -0.332 0.000 0.933 387 L HN 0.294 nan 8.230 nan 0.000 0.449 388 L N 0.215 121.493 121.223 0.091 0.000 2.259 388 L HA 0.155 4.495 4.340 -0.000 0.000 0.288 388 L C 0.791 177.569 176.870 -0.153 0.000 1.051 388 L CA 0.204 54.990 54.840 -0.091 0.000 0.824 388 L CB 0.586 42.385 42.059 -0.435 0.000 1.206 388 L HN -0.085 nan 8.230 nan 0.000 0.429 389 D N 1.292 121.645 120.400 -0.078 0.000 2.144 389 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 389 D C 0.372 176.413 176.300 -0.431 0.000 0.984 389 D CA 1.110 55.025 54.000 -0.142 0.000 0.834 389 D CB 0.394 41.211 40.800 0.029 0.000 0.955 389 D HN 0.466 nan 8.370 nan 0.000 0.465 390 S N -1.824 113.465 115.700 -0.685 0.000 2.586 390 S HA 0.342 4.812 4.470 -0.000 0.000 0.277 390 S C -1.748 172.390 174.600 -0.769 0.000 1.131 390 S CA -0.823 56.870 58.200 -0.846 0.000 0.848 390 S CB -0.022 62.408 63.200 -1.283 0.000 1.091 390 S HN -0.136 nan 8.310 nan 0.000 0.453 391 F N 2.634 122.322 119.950 -0.437 0.000 2.399 391 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 391 F C 0.781 176.459 175.800 -0.202 0.000 1.106 391 F CA -0.193 57.615 58.000 -0.319 0.000 1.196 391 F CB 1.519 40.377 39.000 -0.236 0.000 1.163 391 F HN 0.506 nan 8.300 nan 0.000 0.547 392 V N -0.903 119.091 119.914 0.132 0.000 3.181 392 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 392 V C -1.961 174.420 176.094 0.479 0.000 1.214 392 V CA -1.126 61.310 62.300 0.227 0.000 1.053 392 V CB 2.240 34.155 31.823 0.153 0.000 1.069 392 V HN 0.632 nan 8.190 nan 0.000 0.441 393 W N 1.678 123.083 121.300 0.175 0.000 2.443 393 W HA 0.749 5.409 4.660 -0.000 0.000 0.303 393 W C 0.464 177.124 176.519 0.234 0.000 0.991 393 W CA -1.109 56.334 57.345 0.163 0.000 1.522 393 W CB 1.059 30.601 29.460 0.136 0.000 1.315 393 W HN 0.497 nan 8.180 nan 0.000 0.419 394 V N 1.502 121.576 119.914 0.267 0.000 2.300 394 V HA -0.083 4.037 4.120 -0.000 0.000 0.241 394 V C 1.077 177.469 176.094 0.497 0.000 1.034 394 V CA 0.925 63.321 62.300 0.160 0.000 1.021 394 V CB -0.550 31.146 31.823 -0.211 0.000 0.662 394 V HN 0.081 nan 8.190 nan 0.000 0.458 395 K N 2.733 123.355 120.400 0.370 0.000 2.349 395 K HA 0.193 4.513 4.320 -0.000 0.000 0.288 395 K C -2.817 173.880 176.600 0.163 0.000 1.058 395 K CA -2.082 54.366 56.287 0.269 0.000 0.953 395 K CB 0.679 33.200 32.500 0.034 0.000 0.997 395 K HN 0.162 nan 8.250 nan 0.000 0.477 396 P HA 0.145 nan 4.420 nan 0.000 0.275 396 P C -0.406 177.044 177.300 0.251 0.000 1.276 396 P CA -0.342 62.846 63.100 0.146 0.000 0.782 396 P CB 1.150 32.973 31.700 0.206 0.000 0.851 397 G N 2.712 111.697 108.800 0.309 0.000 2.225 397 G HA2 0.306 4.266 3.960 -0.000 0.000 0.245 397 G HA3 0.306 4.266 3.960 -0.000 0.000 0.245 397 G C 1.063 176.269 174.900 0.511 0.000 1.249 397 G CA 0.477 45.801 45.100 0.374 0.000 0.919 397 G HN 0.786 nan 8.290 nan 0.000 0.486 398 G N 1.884 110.764 108.800 0.134 0.000 2.391 398 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.204 398 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.204 398 G C 0.274 174.826 174.900 -0.579 0.000 1.012 398 G CA 0.054 44.907 45.100 -0.411 0.000 0.651 398 G HN 0.734 nan 8.290 nan 0.000 0.494 399 E N 0.829 120.970 120.200 -0.098 0.000 2.259 399 E HA 0.435 4.785 4.350 -0.000 0.000 0.281 399 E C 0.474 177.043 176.600 -0.052 0.000 1.037 399 E CA -0.352 56.063 56.400 0.025 0.000 0.854 399 E CB 1.481 31.278 29.700 0.161 0.000 1.051 399 E HN 0.339 nan 8.360 nan 0.000 0.409 400 C N 3.411 122.708 119.300 -0.004 0.000 2.703 400 C HA -0.028 4.432 4.460 -0.000 0.000 0.411 400 C C 1.250 176.219 174.990 -0.036 0.000 1.290 400 C CA -0.201 58.817 59.018 0.000 0.000 2.054 400 C CB -0.161 27.567 27.740 -0.022 0.000 2.732 400 C HN 0.769 nan 8.230 nan 0.000 0.650 401 D N 0.990 121.381 120.400 -0.015 0.000 2.301 401 D HA 0.252 4.892 4.640 -0.000 0.000 0.206 401 D C 0.682 177.078 176.300 0.160 0.000 0.979 401 D CA 1.249 55.298 54.000 0.081 0.000 0.874 401 D CB 0.309 41.227 40.800 0.197 0.000 0.968 401 D HN 0.881 nan 8.370 nan 0.000 0.510 402 G N -0.625 108.220 108.800 0.075 0.000 2.377 402 G HA2 0.239 4.199 3.960 -0.000 0.000 0.297 402 G HA3 0.239 4.199 3.960 -0.000 0.000 0.297 402 G C -1.118 173.781 174.900 -0.001 0.000 1.547 402 G CA -0.692 44.453 45.100 0.074 0.000 0.833 402 G HN -0.114 nan 8.290 nan 0.000 0.583 403 T N -0.735 113.839 114.554 0.033 0.000 2.910 403 T HA 0.463 4.813 4.350 -0.000 0.000 0.293 403 T C 1.663 176.449 174.700 0.144 0.000 1.015 403 T CA 0.672 62.792 62.100 0.033 0.000 1.094 403 T CB 0.773 69.681 68.868 0.066 0.000 0.968 403 T HN 1.453 nan 8.240 nan 0.000 0.521 404 S N 2.135 117.893 115.700 0.097 0.000 2.556 404 S HA 0.127 4.597 4.470 -0.000 0.000 0.216 404 S C 0.322 175.021 174.600 0.165 0.000 0.970 404 S CA -0.442 57.885 58.200 0.211 0.000 0.912 404 S CB 0.007 63.249 63.200 0.070 0.000 0.790 404 S HN 0.738 nan 8.310 nan 0.000 0.504 405 D N 2.958 123.393 120.400 0.058 0.000 2.344 405 D HA 0.225 4.865 4.640 -0.000 0.000 0.253 405 D C 1.296 177.323 176.300 -0.455 0.000 1.255 405 D CA 0.171 54.091 54.000 -0.133 0.000 0.894 405 D CB 1.196 41.954 40.800 -0.070 0.000 1.067 405 D HN 0.254 nan 8.370 nan 0.000 0.492 406 S N 1.732 116.904 115.700 -0.880 0.000 2.469 406 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 406 S C 1.536 175.722 174.600 -0.690 0.000 0.998 406 S CA 0.568 57.850 58.200 -1.531 0.000 0.957 406 S CB 0.024 62.629 63.200 -0.991 0.000 0.764 406 S HN 0.288 nan 8.310 nan 0.000 0.514 407 S N 1.312 116.796 115.700 -0.360 0.000 2.503 407 S HA 0.525 4.995 4.470 -0.000 0.000 0.217 407 S C 0.973 175.520 174.600 -0.088 0.000 0.999 407 S CA 0.156 58.251 58.200 -0.174 0.000 0.914 407 S CB -0.081 63.045 63.200 -0.124 0.000 0.782 407 S HN 0.786 nan 8.310 nan 0.000 0.520 408 A N 2.944 125.720 122.820 -0.073 0.000 2.407 408 A HA 0.500 4.820 4.320 -0.000 0.000 0.248 408 A C -2.532 175.099 177.584 0.078 0.000 1.082 408 A CA -1.173 50.872 52.037 0.014 0.000 0.785 408 A CB -0.329 18.693 19.000 0.036 0.000 1.020 408 A HN 0.107 nan 8.150 nan 0.000 0.489 409 P HA 0.237 nan 4.420 nan 0.000 0.272 409 P C -0.054 177.314 177.300 0.114 0.000 1.223 409 P CA -0.059 63.090 63.100 0.082 0.000 0.784 409 P CB 0.386 32.118 31.700 0.054 0.000 0.923 410 R N -0.985 119.587 120.500 0.120 0.000 3.951 410 R HA -0.205 4.135 4.340 -0.000 0.000 0.352 410 R C -0.069 176.325 176.300 0.156 0.000 1.178 410 R CA 0.386 56.556 56.100 0.118 0.000 0.949 410 R CB -3.019 27.337 30.300 0.092 0.000 1.452 410 R HN 0.507 nan 8.270 nan 0.000 0.540 411 F N 2.794 122.771 119.950 0.046 0.000 2.578 411 F HA 0.183 4.710 4.527 -0.000 0.000 0.381 411 F C 0.523 176.365 175.800 0.070 0.000 1.069 411 F CA -0.350 57.675 58.000 0.042 0.000 1.231 411 F CB 0.464 39.474 39.000 0.017 0.000 1.086 411 F HN -0.024 nan 8.300 nan 0.000 0.564 412 D N 4.033 124.002 120.400 -0.718 0.000 2.408 412 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 412 D C 0.801 176.500 176.300 -1.002 0.000 1.075 412 D CA 0.053 53.730 54.000 -0.538 0.000 0.832 412 D CB 1.976 42.770 40.800 -0.010 0.000 1.162 412 D HN 0.676 nan 8.370 nan 0.000 0.515 413 S N 3.027 118.245 115.700 -0.804 0.000 2.440 413 S HA -0.247 4.223 4.470 -0.000 0.000 0.238 413 S C 1.395 175.721 174.600 -0.456 0.000 1.010 413 S CA 1.105 58.952 58.200 -0.589 0.000 0.972 413 S CB -0.524 62.502 63.200 -0.291 0.000 0.774 413 S HN 0.619 nan 8.310 nan 0.000 0.501 414 H N 0.250 119.077 119.070 -0.405 0.000 2.456 414 H HA 0.068 4.623 4.556 -0.000 0.000 0.296 414 H C 1.741 176.752 175.328 -0.529 0.000 1.079 414 H CA 1.379 57.127 56.048 -0.500 0.000 1.322 414 H CB -0.492 28.783 29.762 -0.812 0.000 1.388 414 H HN 0.501 nan 8.280 nan 0.000 0.538 415 c N -0.082 118.288 118.600 -0.382 0.000 2.576 415 c HA 0.378 4.948 4.570 -0.000 0.000 0.267 415 c C 2.200 176.236 174.090 -0.091 0.000 1.364 415 c CA 0.565 56.741 56.329 -0.256 0.000 1.723 415 c CB -1.088 41.301 42.510 -0.202 0.000 1.778 415 c HN 0.624 nan 8.230 nan 0.000 0.572 416 A N -0.512 122.263 122.820 -0.075 0.000 2.469 416 A HA 0.444 4.764 4.320 -0.000 0.000 0.245 416 A C 0.533 178.104 177.584 -0.022 0.000 1.221 416 A CA -0.107 51.953 52.037 0.039 0.000 0.946 416 A CB 0.008 19.132 19.000 0.207 0.000 1.049 416 A HN 0.493 nan 8.150 nan 0.000 0.529 417 L N 0.627 121.798 121.223 -0.087 0.000 2.473 417 L HA 0.149 4.489 4.340 -0.000 0.000 0.268 417 L C -0.904 175.930 176.870 -0.060 0.000 1.215 417 L CA -1.428 53.359 54.840 -0.088 0.000 0.823 417 L CB 0.535 42.518 42.059 -0.128 0.000 1.099 417 L HN 0.115 nan 8.230 nan 0.000 0.483 418 P HA -0.148 nan 4.420 nan 0.000 0.225 418 P C 0.201 177.472 177.300 -0.048 0.000 1.148 418 P CA 1.016 64.093 63.100 -0.039 0.000 0.779 418 P CB -0.013 31.667 31.700 -0.034 0.000 0.780 419 D N -0.975 119.383 120.400 -0.070 0.000 2.368 419 D HA 0.257 4.897 4.640 -0.000 0.000 0.218 419 D C 0.273 176.516 176.300 -0.095 0.000 1.112 419 D CA -0.614 53.333 54.000 -0.089 0.000 0.834 419 D CB -0.218 40.515 40.800 -0.113 0.000 0.953 419 D HN 0.021 nan 8.370 nan 0.000 0.505 420 A N 0.515 123.295 122.820 -0.068 0.000 2.330 420 A HA 0.563 4.883 4.320 -0.000 0.000 0.327 420 A C -0.677 176.933 177.584 0.043 0.000 1.155 420 A CA -0.845 51.170 52.037 -0.037 0.000 0.803 420 A CB 0.946 19.897 19.000 -0.081 0.000 1.208 420 A HN 0.238 nan 8.150 nan 0.000 0.477 421 L N 1.951 123.256 121.223 0.136 0.000 2.410 421 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 421 L C 0.115 177.179 176.870 0.324 0.000 1.152 421 L CA 1.169 56.133 54.840 0.207 0.000 0.855 421 L CB 0.360 42.553 42.059 0.222 0.000 1.129 421 L HN 0.804 nan 8.230 nan 0.000 0.463 422 Q N 5.092 125.030 119.800 0.229 0.000 2.456 422 Q HA 0.587 4.927 4.340 -0.000 0.000 0.283 422 Q C -2.340 173.751 176.000 0.151 0.000 1.084 422 Q CA -1.767 54.134 55.803 0.164 0.000 0.801 422 Q CB 1.470 30.252 28.738 0.074 0.000 1.434 422 Q HN 0.560 nan 8.270 nan 0.000 0.419 423 P HA 0.392 nan 4.420 nan 0.000 0.279 423 P C -1.566 175.613 177.300 -0.201 0.000 1.239 423 P CA -0.273 62.819 63.100 -0.013 0.000 0.789 423 P CB 1.065 32.752 31.700 -0.021 0.000 0.933 424 A N 4.621 127.228 122.820 -0.355 0.000 2.350 424 A HA 0.741 5.061 4.320 -0.000 0.000 0.324 424 A C -2.447 174.837 177.584 -0.500 0.000 1.118 424 A CA -1.721 49.792 52.037 -0.873 0.000 0.783 424 A CB 1.272 19.879 19.000 -0.655 0.000 1.236 424 A HN 0.435 nan 8.150 nan 0.000 0.457 425 P HA 0.178 nan 4.420 nan 0.000 0.293 425 P C -0.712 176.512 177.300 -0.127 0.000 1.304 425 P CA -0.351 62.612 63.100 -0.227 0.000 0.767 425 P CB 0.457 32.057 31.700 -0.167 0.000 1.247 426 Q N -0.759 119.017 119.800 -0.040 0.000 2.428 426 Q HA 0.202 4.542 4.340 -0.000 0.000 0.276 426 Q C 0.286 176.292 176.000 0.011 0.000 1.059 426 Q CA 0.278 56.084 55.803 0.006 0.000 0.923 426 Q CB -0.151 28.606 28.738 0.032 0.000 1.283 426 Q HN 0.525 nan 8.270 nan 0.000 0.447 427 A N 0.723 123.564 122.820 0.034 0.000 2.565 427 A HA 0.361 4.681 4.320 -0.000 0.000 0.237 427 A C 1.297 178.903 177.584 0.036 0.000 1.053 427 A CA 0.886 52.944 52.037 0.036 0.000 0.755 427 A CB -0.480 18.557 19.000 0.061 0.000 0.980 427 A HN 0.998 nan 8.150 nan 0.000 0.506 428 G N 0.845 109.653 108.800 0.014 0.000 2.284 428 G HA2 0.089 4.049 3.960 -0.000 0.000 0.247 428 G HA3 0.089 4.049 3.960 -0.000 0.000 0.247 428 G C 0.734 175.714 174.900 0.132 0.000 1.012 428 G CA 0.701 45.828 45.100 0.045 0.000 0.618 428 G HN 2.260 nan 8.290 nan 0.000 0.521 429 A N 0.437 123.325 122.820 0.114 0.000 2.332 429 A HA 0.483 4.803 4.320 -0.000 0.000 0.258 429 A C 0.446 178.158 177.584 0.214 0.000 1.087 429 A CA 0.118 52.251 52.037 0.161 0.000 0.802 429 A CB 0.240 19.298 19.000 0.097 0.000 1.042 429 A HN 0.917 nan 8.150 nan 0.000 0.489 430 W N 2.511 123.859 121.300 0.079 0.000 2.251 430 W HA 0.289 4.949 4.660 -0.000 0.000 0.327 430 W C -1.383 175.255 176.519 0.198 0.000 1.361 430 W CA 0.161 57.573 57.345 0.111 0.000 1.234 430 W CB 0.660 30.137 29.460 0.028 0.000 1.212 430 W HN 0.467 nan 8.180 nan 0.000 0.557 431 F N 7.079 126.689 119.950 -0.566 0.000 2.453 431 F HA 0.106 4.633 4.527 0.000 0.000 0.358 431 F C 1.105 176.687 175.800 -0.363 0.000 1.129 431 F CA -1.267 56.549 58.000 -0.307 0.000 1.200 431 F CB 0.264 39.137 39.000 -0.213 0.000 1.431 431 F HN 0.469 nan 8.300 nan 0.000 0.503 432 Q N 4.230 124.102 119.800 0.120 0.000 2.062 432 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 432 Q C 1.976 178.045 176.000 0.116 0.000 0.996 432 Q CA 2.862 58.790 55.803 0.208 0.000 0.859 432 Q CB -0.220 28.720 28.738 0.336 0.000 0.920 432 Q HN 0.668 nan 8.270 nan 0.000 0.415 433 A N -1.208 121.655 122.820 0.072 0.000 2.019 433 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 433 A C 1.997 179.369 177.584 -0.353 0.000 1.164 433 A CA 1.502 53.490 52.037 -0.082 0.000 0.644 433 A CB -0.910 18.096 19.000 0.009 0.000 0.805 433 A HN 0.631 nan 8.150 nan 0.000 0.449 434 Y N -1.547 118.253 120.300 -0.835 0.000 2.286 434 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 434 Y C 1.952 177.575 175.900 -0.462 0.000 1.124 434 Y CA 1.658 59.265 58.100 -0.823 0.000 1.178 434 Y CB -0.335 37.409 38.460 -1.193 0.000 1.010 434 Y HN 0.370 nan 8.280 nan 0.000 0.536 435 F N -0.333 119.418 119.950 -0.330 0.000 2.095 435 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 435 F C 2.064 177.772 175.800 -0.155 0.000 1.104 435 F CA 1.762 59.648 58.000 -0.189 0.000 1.232 435 F CB -0.790 38.197 39.000 -0.023 0.000 0.987 435 F HN -0.145 nan 8.300 nan 0.000 0.475 436 V N 0.745 120.606 119.914 -0.088 0.000 2.407 436 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 436 V C 2.449 178.366 176.094 -0.294 0.000 1.055 436 V CA 2.258 64.475 62.300 -0.138 0.000 1.049 436 V CB -0.933 30.884 31.823 -0.009 0.000 0.662 436 V HN 0.524 nan 8.190 nan 0.000 0.455 437 Q N -0.226 119.329 119.800 -0.408 0.000 2.050 437 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 437 Q C 2.299 177.977 176.000 -0.537 0.000 0.980 437 Q CA 1.905 57.422 55.803 -0.477 0.000 0.840 437 Q CB -0.179 28.154 28.738 -0.675 0.000 0.898 437 Q HN 0.604 nan 8.270 nan 0.000 0.424 438 L N 0.384 121.154 121.223 -0.754 0.000 2.042 438 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 438 L C 2.558 179.011 176.870 -0.696 0.000 1.076 438 L CA 0.723 54.997 54.840 -0.943 0.000 0.749 438 L CB -0.491 40.621 42.059 -1.578 0.000 0.893 438 L HN 0.347 nan 8.230 nan 0.000 0.432 439 L N -0.673 120.234 121.223 -0.526 0.000 2.056 439 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 439 L C 2.445 179.313 176.870 -0.004 0.000 1.078 439 L CA 2.039 56.832 54.840 -0.078 0.000 0.749 439 L CB -0.764 41.146 42.059 -0.248 0.000 0.901 439 L HN 0.117 nan 8.230 nan 0.000 0.433 440 T N 0.033 114.520 114.554 -0.112 0.000 2.746 440 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 440 T C 1.307 175.978 174.700 -0.048 0.000 1.039 440 T CA 2.017 64.078 62.100 -0.065 0.000 1.142 440 T CB -0.431 68.375 68.868 -0.104 0.000 0.866 440 T HN 0.463 nan 8.240 nan 0.000 0.444 441 N N 0.886 119.527 118.700 -0.099 0.000 2.276 441 N HA 0.416 5.156 4.740 -0.000 0.000 0.212 441 N C 0.006 175.509 175.510 -0.012 0.000 1.127 441 N CA -0.356 52.650 53.050 -0.073 0.000 0.834 441 N CB 0.284 38.692 38.487 -0.131 0.000 1.014 441 N HN 0.314 nan 8.380 nan 0.000 0.491 442 A N 1.215 124.082 122.820 0.078 0.000 2.498 442 A HA 0.232 4.552 4.320 -0.000 0.000 0.239 442 A C 0.188 177.843 177.584 0.117 0.000 1.068 442 A CA 0.280 52.443 52.037 0.210 0.000 0.766 442 A CB 0.138 19.452 19.000 0.523 0.000 1.003 442 A HN 0.298 nan 8.150 nan 0.000 0.497 443 N N 1.971 120.733 118.700 0.105 0.000 2.572 443 N HA 0.392 5.132 4.740 -0.000 0.000 0.287 443 N C -3.332 172.198 175.510 0.033 0.000 1.136 443 N CA -1.474 51.598 53.050 0.037 0.000 0.900 443 N CB 1.672 40.175 38.487 0.027 0.000 1.484 443 N HN 0.206 nan 8.380 nan 0.000 0.526 444 P HA 0.016 nan 4.420 nan 0.000 0.265 444 P C -0.255 176.948 177.300 -0.161 0.000 1.187 444 P CA 0.096 63.133 63.100 -0.105 0.000 0.766 444 P CB 0.587 32.190 31.700 -0.162 0.000 0.820 445 S N 1.568 117.199 115.700 -0.116 0.000 2.585 445 S HA 0.233 4.703 4.470 -0.000 0.000 0.273 445 S C 0.470 174.964 174.600 -0.176 0.000 1.339 445 S CA -0.174 57.990 58.200 -0.060 0.000 1.028 445 S CB -0.183 63.019 63.200 0.004 0.000 0.906 445 S HN 0.251 nan 8.310 nan 0.000 0.528 446 F N 1.812 121.805 119.950 0.073 0.000 2.559 446 F HA 0.383 4.910 4.527 -0.000 0.000 0.286 446 F C 0.968 176.795 175.800 0.046 0.000 1.108 446 F CA -0.075 57.961 58.000 0.060 0.000 1.436 446 F CB -0.044 39.003 39.000 0.079 0.000 1.130 446 F HN 0.349 nan 8.300 nan 0.000 0.584 447 L N 0.000 121.350 121.223 0.211 0.000 2.949 447 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 447 L CA 0.000 54.917 54.840 0.128 0.000 0.813 447 L CB 0.000 42.119 42.059 0.099 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502