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 2wtk_1_B DATA FIRST_RESID 61 DATA SEQUENCE SFLPEGGCYE LLTVIGKGFE DLMTVNLARY KPTGEYVTVR RINLEACSNE DATA SEQUENCE MVTFLQGELH VSKLFNHPNI VPYRATFIAD NELWVVTSFM AYGSAKDLIC DATA SEQUENCE THFMDGMNEL AIAYILQGVL KALDYIHHMG YVHRSVKASH ILISVDGKVY DATA SEQUENCE LSGLRSNLSM ISHGQRQRVV HDFPKYSVKV LPWLSPEVLQ QNLQGYDAKS DATA SEQUENCE DIYSVGITAC ELANGHVPFX DMPATQMLLE KLXXXVPCLX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXFSP HFHHFVEQCL DATA SEQUENCE QRNPDARPSA STLLNHSFFK QIKRRASEAL PELLRPVTPI TNFEGSQSQD DATA SEQUENCE HSGIFGLVTX XXXXXXXDWE F 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.473 174.600 -0.212 0.000 1.055 61 S CA 0.000 57.946 58.200 -0.424 0.000 1.107 61 S CB 0.000 62.811 63.200 -0.648 0.000 0.593 62 F N 0.902 120.833 119.950 -0.033 0.000 2.891 62 F HA -0.200 4.326 4.527 -0.001 0.000 0.391 62 F C -0.002 175.809 175.800 0.019 0.000 0.622 62 F CA 0.749 58.750 58.000 0.002 0.000 0.909 62 F CB -0.665 38.345 39.000 0.017 0.000 1.509 62 F HN 0.241 nan 8.300 nan 0.000 0.291 63 L N 0.443 121.763 121.223 0.161 0.000 2.438 63 L HA 0.437 4.776 4.340 -0.000 0.000 0.270 63 L C -2.345 174.413 176.870 -0.186 0.000 0.972 63 L CA -1.582 53.288 54.840 0.050 0.000 0.831 63 L CB 1.870 43.990 42.059 0.102 0.000 1.273 63 L HN -0.351 nan 8.230 nan 0.000 0.405 64 P HA 0.393 nan 4.420 nan 0.000 0.206 64 P C -0.786 175.957 177.300 -0.929 0.000 1.867 64 P CA -0.177 62.204 63.100 -1.198 0.000 0.991 64 P CB 0.435 31.812 31.700 -0.540 0.000 1.822 65 E N -0.426 119.450 120.200 -0.539 0.000 2.260 65 E HA 0.373 4.722 4.350 -0.000 0.000 0.266 65 E C 0.997 177.660 176.600 0.106 0.000 0.887 65 E CA -0.774 55.534 56.400 -0.153 0.000 0.777 65 E CB 1.636 31.279 29.700 -0.096 0.000 1.205 65 E HN 0.061 nan 8.360 nan 0.000 0.414 66 G N 2.573 111.348 108.800 -0.042 0.000 2.440 66 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 66 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 66 G C 1.305 176.355 174.900 0.249 0.000 1.154 66 G CA 0.894 45.934 45.100 -0.100 0.000 0.767 66 G HN 0.643 nan 8.290 nan 0.000 0.552 67 G N -0.035 108.832 108.800 0.112 0.000 2.462 67 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 67 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 67 G C 1.591 176.529 174.900 0.063 0.000 1.121 67 G CA 1.191 46.343 45.100 0.086 0.000 0.758 67 G HN 0.470 nan 8.290 nan 0.000 0.559 68 C N -0.302 119.021 119.300 0.040 0.000 2.539 68 C HA 0.292 4.751 4.460 -0.000 0.000 0.271 68 C C -0.079 174.693 174.990 -0.363 0.000 1.412 68 C CA -0.696 58.178 59.018 -0.240 0.000 1.729 68 C CB -1.608 25.882 27.740 -0.416 0.000 1.739 68 C HN 0.350 nan 8.230 nan 0.000 0.570 69 Y N 0.440 120.791 120.300 0.085 0.000 2.326 69 Y HA 0.359 4.909 4.550 -0.001 0.000 0.331 69 Y C 0.141 176.100 175.900 0.098 0.000 0.962 69 Y CA -0.798 57.387 58.100 0.141 0.000 1.167 69 Y CB 0.387 39.062 38.460 0.360 0.000 1.148 69 Y HN 0.100 nan 8.280 nan 0.000 0.463 70 E N 3.829 124.107 120.200 0.130 0.000 2.129 70 E HA 0.183 4.533 4.350 -0.000 0.000 0.283 70 E C -1.096 175.562 176.600 0.096 0.000 1.080 70 E CA -0.663 55.793 56.400 0.094 0.000 0.867 70 E CB 0.515 30.234 29.700 0.032 0.000 1.056 70 E HN 0.491 nan 8.360 nan 0.000 0.404 71 L N 6.376 127.653 121.223 0.090 0.000 2.485 71 L HA 0.042 4.382 4.340 -0.000 0.000 0.279 71 L C 0.213 177.090 176.870 0.012 0.000 1.124 71 L CA 0.501 55.353 54.840 0.020 0.000 0.888 71 L CB -0.094 41.960 42.059 -0.009 0.000 1.217 71 L HN 0.586 nan 8.230 nan 0.000 0.464 72 L N 1.563 122.786 121.223 0.001 0.000 2.935 72 L HA 0.462 4.802 4.340 -0.000 0.000 0.214 72 L C 0.944 177.792 176.870 -0.037 0.000 1.574 72 L CA -0.522 54.316 54.840 -0.002 0.000 1.628 72 L CB -0.475 41.598 42.059 0.023 0.000 2.455 72 L HN 0.456 nan 8.230 nan 0.000 0.578 73 T N 1.066 115.587 114.554 -0.055 0.000 2.720 73 T HA 0.014 4.364 4.350 -0.000 0.000 0.255 73 T C 0.290 174.947 174.700 -0.071 0.000 1.021 73 T CA -0.200 61.853 62.100 -0.078 0.000 1.145 73 T CB -0.423 68.364 68.868 -0.134 0.000 1.036 73 T HN 0.243 nan 8.240 nan 0.000 0.479 74 V N 5.726 125.609 119.914 -0.051 0.000 2.450 74 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 74 V C 1.517 177.596 176.094 -0.025 0.000 1.019 74 V CA 0.418 62.700 62.300 -0.029 0.000 1.062 74 V CB -0.407 31.410 31.823 -0.010 0.000 0.979 74 V HN 0.866 nan 8.190 nan 0.000 0.477 75 I N 2.324 122.908 120.570 0.023 0.000 4.070 75 I HA 0.684 4.853 4.170 -0.000 0.000 0.328 75 I C 0.833 177.101 176.117 0.251 0.000 1.298 75 I CA 0.377 61.741 61.300 0.106 0.000 1.173 75 I CB 0.462 38.598 38.000 0.227 0.000 1.051 75 I HN 0.612 nan 8.210 nan 0.000 0.409 76 G N 1.634 110.525 108.800 0.152 0.000 2.451 76 G HA2 0.490 4.450 3.960 -0.000 0.000 0.292 76 G HA3 0.490 4.450 3.960 -0.000 0.000 0.292 76 G C -1.788 173.164 174.900 0.086 0.000 1.427 76 G CA -0.637 44.547 45.100 0.141 0.000 0.792 76 G HN 0.349 nan 8.290 nan 0.000 0.498 77 K N -1.487 118.964 120.400 0.086 0.000 2.430 77 K HA 0.940 5.259 4.320 -0.000 0.000 0.268 77 K C -0.055 176.600 176.600 0.092 0.000 1.043 77 K CA -0.470 55.861 56.287 0.073 0.000 0.899 77 K CB 2.114 34.653 32.500 0.066 0.000 1.472 77 K HN 2.072 nan 8.250 nan 0.000 0.451 78 G N -0.313 108.551 108.800 0.106 0.000 2.323 78 G HA2 0.304 4.264 3.960 -0.000 0.000 0.291 78 G HA3 0.304 4.264 3.960 -0.000 0.000 0.291 78 G C -1.366 173.666 174.900 0.220 0.000 1.278 78 G CA -0.522 44.668 45.100 0.150 0.000 0.860 78 G HN 0.846 nan 8.290 nan 0.000 0.504 79 F N 1.182 121.171 119.950 0.066 0.000 2.417 79 F HA -0.208 4.319 4.527 -0.001 0.000 0.225 79 F C 1.272 177.093 175.800 0.036 0.000 1.032 79 F CA 1.251 59.283 58.000 0.053 0.000 0.919 79 F CB -0.973 38.043 39.000 0.028 0.000 1.012 79 F HN 0.822 nan 8.300 nan 0.000 0.819 80 E N 1.539 121.645 120.200 -0.157 0.000 2.440 80 E HA -0.326 4.024 4.350 -0.000 0.000 0.246 80 E C 0.491 177.067 176.600 -0.041 0.000 1.165 80 E CA 1.155 57.467 56.400 -0.146 0.000 0.726 80 E CB -1.421 28.101 29.700 -0.296 0.000 1.271 80 E HN 0.874 nan 8.360 nan 0.000 0.397 81 D N -2.063 118.352 120.400 0.024 0.000 3.079 81 D HA -0.228 4.412 4.640 -0.000 0.000 0.214 81 D C 0.754 177.090 176.300 0.061 0.000 1.145 81 D CA 1.385 55.413 54.000 0.046 0.000 0.958 81 D CB -1.169 39.651 40.800 0.033 0.000 1.117 81 D HN 0.440 nan 8.370 nan 0.000 0.416 82 L N -1.030 120.249 121.223 0.093 0.000 2.607 82 L HA 0.301 4.641 4.340 -0.000 0.000 0.228 82 L C 0.858 177.804 176.870 0.127 0.000 1.123 82 L CA 0.026 54.936 54.840 0.117 0.000 0.890 82 L CB 0.141 42.295 42.059 0.158 0.000 1.103 82 L HN 0.155 nan 8.230 nan 0.000 0.468 83 M N 0.184 119.857 119.600 0.121 0.000 2.321 83 M HA 0.411 4.890 4.480 -0.000 0.000 0.315 83 M C -1.023 175.298 176.300 0.034 0.000 1.052 83 M CA -0.104 55.239 55.300 0.072 0.000 0.936 83 M CB 2.135 34.789 32.600 0.090 0.000 1.639 83 M HN -0.197 nan 8.290 nan 0.000 0.433 84 T N 4.018 118.563 114.554 -0.015 0.000 2.797 84 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 84 T C -0.754 173.900 174.700 -0.077 0.000 0.991 84 T CA -0.532 61.549 62.100 -0.032 0.000 0.979 84 T CB 1.234 70.078 68.868 -0.039 0.000 0.943 84 T HN 0.490 nan 8.240 nan 0.000 0.444 85 V N 4.720 124.611 119.914 -0.039 0.000 2.304 85 V HA 0.323 4.442 4.120 -0.000 0.000 0.269 85 V C 0.046 176.113 176.094 -0.045 0.000 1.036 85 V CA -1.013 61.258 62.300 -0.047 0.000 0.840 85 V CB -0.023 31.814 31.823 0.023 0.000 1.036 85 V HN 0.784 nan 8.190 nan 0.000 0.466 86 N N 3.453 122.083 118.700 -0.117 0.000 2.438 86 N HA 0.504 5.244 4.740 -0.000 0.000 0.282 86 N C -0.463 174.995 175.510 -0.088 0.000 1.037 86 N CA -0.677 52.305 53.050 -0.112 0.000 0.942 86 N CB 1.741 40.120 38.487 -0.180 0.000 1.136 86 N HN 0.656 nan 8.380 nan 0.000 0.481 87 L N 2.461 123.640 121.223 -0.073 0.000 2.534 87 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 87 L C -0.210 176.613 176.870 -0.079 0.000 1.178 87 L CA 0.361 55.123 54.840 -0.129 0.000 0.907 87 L CB -0.399 41.496 42.059 -0.272 0.000 1.164 87 L HN 0.640 nan 8.230 nan 0.000 0.482 88 A N 6.095 128.894 122.820 -0.035 0.000 2.350 88 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 88 A C -0.621 176.973 177.584 0.015 0.000 1.132 88 A CA -0.874 51.184 52.037 0.035 0.000 0.811 88 A CB 0.969 20.043 19.000 0.122 0.000 1.313 88 A HN 0.793 nan 8.150 nan 0.000 0.454 89 R N 0.752 121.217 120.500 -0.058 0.000 2.265 89 R HA 0.348 4.688 4.340 -0.000 0.000 0.328 89 R C -1.745 174.438 176.300 -0.196 0.000 0.969 89 R CA -0.397 55.457 56.100 -0.410 0.000 0.832 89 R CB 0.571 30.566 30.300 -0.509 0.000 1.139 89 R HN 0.739 nan 8.270 nan 0.000 0.457 90 Y N 5.089 125.194 120.300 -0.324 0.000 2.531 90 Y HA 0.056 4.606 4.550 -0.000 0.000 0.347 90 Y C 0.527 176.235 175.900 -0.320 0.000 1.024 90 Y CA 0.424 58.319 58.100 -0.343 0.000 1.306 90 Y CB 0.953 39.246 38.460 -0.279 0.000 1.149 90 Y HN 0.678 nan 8.280 nan 0.000 0.527 91 K N 4.973 124.977 120.400 -0.660 0.000 2.026 91 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 91 K C -0.757 175.579 176.600 -0.440 0.000 1.048 91 K CA 1.664 57.672 56.287 -0.464 0.000 0.929 91 K CB -0.946 31.335 32.500 -0.365 0.000 0.713 91 K HN 0.515 nan 8.250 nan 0.000 0.439 92 P HA -0.126 nan 4.420 nan 0.000 0.221 92 P C 0.726 177.958 177.300 -0.113 0.000 1.145 92 P CA 1.422 64.317 63.100 -0.341 0.000 0.795 92 P CB 0.123 31.611 31.700 -0.354 0.000 0.775 93 T N -7.881 106.660 114.554 -0.022 0.000 2.992 93 T HA 0.412 4.762 4.350 -0.000 0.000 0.255 93 T C 1.429 176.117 174.700 -0.020 0.000 0.938 93 T CA 0.428 62.550 62.100 0.035 0.000 0.895 93 T CB 0.177 69.119 68.868 0.123 0.000 1.221 93 T HN 0.127 nan 8.240 nan 0.000 0.512 94 G N 1.725 110.474 108.800 -0.085 0.000 2.157 94 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 94 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 94 G C -0.203 174.530 174.900 -0.279 0.000 0.982 94 G CA 0.120 45.105 45.100 -0.191 0.000 0.650 94 G HN 0.851 nan 8.290 nan 0.000 0.527 95 E N 0.029 120.135 120.200 -0.157 0.000 2.354 95 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 95 E C -0.542 175.860 176.600 -0.330 0.000 1.036 95 E CA -0.732 55.582 56.400 -0.143 0.000 0.876 95 E CB 0.280 29.963 29.700 -0.029 0.000 1.009 95 E HN 0.299 nan 8.360 nan 0.000 0.416 96 Y N 3.693 123.861 120.300 -0.220 0.000 2.425 96 Y HA 0.258 4.808 4.550 -0.001 0.000 0.347 96 Y C 0.357 176.170 175.900 -0.145 0.000 0.976 96 Y CA -0.545 57.346 58.100 -0.347 0.000 1.190 96 Y CB 0.973 38.864 38.460 -0.949 0.000 1.136 96 Y HN 0.293 nan 8.280 nan 0.000 0.517 97 V N -0.424 119.514 119.914 0.040 0.000 3.158 97 V HA 0.697 4.816 4.120 -0.000 0.000 0.315 97 V C -0.083 176.064 176.094 0.089 0.000 1.148 97 V CA -0.910 61.445 62.300 0.092 0.000 1.042 97 V CB 1.826 33.698 31.823 0.081 0.000 1.101 97 V HN 0.557 nan 8.190 nan 0.000 0.448 98 T N 1.407 116.016 114.554 0.093 0.000 2.882 98 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 98 T C -0.467 174.194 174.700 -0.065 0.000 0.992 98 T CA -0.236 61.891 62.100 0.044 0.000 1.076 98 T CB 1.339 70.246 68.868 0.066 0.000 0.961 98 T HN 0.730 nan 8.240 nan 0.000 0.490 99 V N 4.330 124.153 119.914 -0.151 0.000 2.407 99 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 99 V C -0.081 175.785 176.094 -0.380 0.000 1.018 99 V CA -0.931 61.171 62.300 -0.330 0.000 0.842 99 V CB 1.404 32.913 31.823 -0.523 0.000 0.996 99 V HN 0.738 nan 8.190 nan 0.000 0.426 100 R N 4.767 125.050 120.500 -0.362 0.000 2.204 100 R HA 0.598 4.938 4.340 -0.000 0.000 0.341 100 R C -0.395 175.698 176.300 -0.345 0.000 1.035 100 R CA -0.449 55.476 56.100 -0.290 0.000 0.887 100 R CB 1.158 31.321 30.300 -0.228 0.000 1.114 100 R HN 0.597 nan 8.270 nan 0.000 0.473 101 R N 3.355 123.652 120.500 -0.340 0.000 2.445 101 R HA 0.523 4.862 4.340 -0.000 0.000 0.308 101 R C -0.453 175.780 176.300 -0.112 0.000 0.961 101 R CA -0.585 55.325 56.100 -0.317 0.000 0.862 101 R CB 1.696 31.711 30.300 -0.474 0.000 1.144 101 R HN 0.435 nan 8.270 nan 0.000 0.447 102 I N 1.915 122.464 120.570 -0.034 0.000 2.478 102 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 102 I C -0.400 175.749 176.117 0.052 0.000 1.042 102 I CA -0.962 60.346 61.300 0.012 0.000 1.067 102 I CB 1.952 39.942 38.000 -0.017 0.000 1.233 102 I HN 0.488 nan 8.210 nan 0.000 0.431 103 N N 6.667 125.406 118.700 0.065 0.000 2.400 103 N HA 0.035 4.775 4.740 -0.000 0.000 0.267 103 N C 0.603 176.152 175.510 0.065 0.000 1.208 103 N CA -0.160 52.932 53.050 0.069 0.000 0.951 103 N CB 0.921 39.448 38.487 0.066 0.000 1.227 103 N HN 0.536 nan 8.380 nan 0.000 0.488 104 L N 3.009 124.265 121.223 0.055 0.000 2.456 104 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 104 L C 1.984 178.886 176.870 0.052 0.000 1.148 104 L CA 0.975 55.845 54.840 0.049 0.000 0.825 104 L CB -1.174 40.906 42.059 0.034 0.000 0.937 104 L HN 0.566 nan 8.230 nan 0.000 0.450 105 E N 0.207 120.438 120.200 0.051 0.000 2.204 105 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 105 E C 2.025 178.656 176.600 0.052 0.000 0.989 105 E CA 1.106 57.535 56.400 0.048 0.000 0.824 105 E CB 0.078 29.805 29.700 0.044 0.000 0.756 105 E HN 0.342 nan 8.360 nan 0.000 0.477 106 A N -0.856 121.999 122.820 0.059 0.000 2.275 106 A HA 0.160 4.480 4.320 -0.000 0.000 0.212 106 A C 0.493 178.120 177.584 0.071 0.000 1.201 106 A CA -0.172 51.901 52.037 0.060 0.000 0.843 106 A CB -0.189 18.846 19.000 0.059 0.000 0.873 106 A HN 0.260 nan 8.150 nan 0.000 0.492 107 C N 1.674 121.023 119.300 0.082 0.000 2.330 107 C HA 0.560 5.019 4.460 -0.000 0.000 0.344 107 C C 1.256 176.298 174.990 0.086 0.000 1.273 107 C CA -0.625 58.454 59.018 0.102 0.000 1.879 107 C CB 0.389 28.199 27.740 0.118 0.000 2.376 107 C HN 0.651 nan 8.230 nan 0.000 0.534 108 S N 3.834 119.590 115.700 0.093 0.000 2.596 108 S HA 0.061 4.531 4.470 -0.000 0.000 0.260 108 S C 1.075 175.732 174.600 0.095 0.000 1.336 108 S CA -0.241 58.013 58.200 0.091 0.000 0.993 108 S CB 0.537 63.800 63.200 0.105 0.000 0.923 108 S HN 0.762 nan 8.310 nan 0.000 0.567 109 N N 1.806 120.556 118.700 0.084 0.000 2.094 109 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 109 N C 1.503 177.076 175.510 0.105 0.000 1.023 109 N CA 1.932 55.030 53.050 0.080 0.000 0.857 109 N CB -0.714 37.812 38.487 0.066 0.000 1.013 109 N HN 0.768 nan 8.380 nan 0.000 0.426 110 E N 0.597 120.874 120.200 0.129 0.000 2.150 110 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 110 E C 1.997 178.739 176.600 0.236 0.000 0.985 110 E CA 0.793 57.300 56.400 0.177 0.000 0.814 110 E CB -0.215 29.596 29.700 0.186 0.000 0.752 110 E HN 0.385 nan 8.360 nan 0.000 0.466 111 M N -0.021 119.700 119.600 0.200 0.000 2.175 111 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 111 M C 2.098 178.499 176.300 0.167 0.000 1.063 111 M CA 0.911 56.325 55.300 0.190 0.000 1.119 111 M CB -0.084 32.612 32.600 0.160 0.000 1.377 111 M HN 0.021 nan 8.290 nan 0.000 0.415 112 V N 0.078 120.059 119.914 0.112 0.000 2.237 112 V HA -0.281 3.838 4.120 -0.000 0.000 0.245 112 V C 2.308 178.434 176.094 0.054 0.000 1.046 112 V CA 2.397 64.731 62.300 0.055 0.000 1.007 112 V CB -1.075 30.777 31.823 0.048 0.000 0.638 112 V HN 0.485 nan 8.190 nan 0.000 0.445 113 T N 0.229 114.837 114.554 0.090 0.000 2.594 113 T HA -0.331 4.019 4.350 -0.000 0.000 0.266 113 T C 1.649 176.415 174.700 0.109 0.000 1.070 113 T CA 2.623 64.778 62.100 0.092 0.000 1.166 113 T CB -0.541 68.399 68.868 0.121 0.000 0.862 113 T HN 0.458 nan 8.240 nan 0.000 0.436 114 F N 1.431 121.399 119.950 0.031 0.000 2.134 114 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 114 F C 1.962 177.718 175.800 -0.073 0.000 1.097 114 F CA 1.112 59.135 58.000 0.039 0.000 1.264 114 F CB -0.453 38.641 39.000 0.157 0.000 1.001 114 F HN 0.087 nan 8.300 nan 0.000 0.479 115 L N -0.164 120.967 121.223 -0.153 0.000 2.083 115 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 115 L C 2.471 179.202 176.870 -0.232 0.000 1.083 115 L CA 1.432 56.080 54.840 -0.321 0.000 0.752 115 L CB -0.980 40.895 42.059 -0.307 0.000 0.899 115 L HN 0.169 nan 8.230 nan 0.000 0.433 116 Q N -0.033 119.687 119.800 -0.133 0.000 2.181 116 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 116 Q C 2.344 178.273 176.000 -0.118 0.000 0.980 116 Q CA 1.452 57.199 55.803 -0.094 0.000 0.862 116 Q CB -0.447 28.264 28.738 -0.045 0.000 0.905 116 Q HN 0.639 nan 8.270 nan 0.000 0.429 117 G N 0.749 109.445 108.800 -0.172 0.000 2.422 117 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 117 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 117 G C 1.187 175.955 174.900 -0.220 0.000 1.146 117 G CA 0.715 45.704 45.100 -0.185 0.000 0.769 117 G HN 0.361 nan 8.290 nan 0.000 0.547 118 E N 0.260 120.270 120.200 -0.317 0.000 2.077 118 E HA -0.076 4.273 4.350 -0.000 0.000 0.193 118 E C 2.422 178.835 176.600 -0.311 0.000 0.989 118 E CA 0.588 56.791 56.400 -0.327 0.000 0.800 118 E CB -0.206 29.300 29.700 -0.322 0.000 0.746 118 E HN 0.481 nan 8.360 nan 0.000 0.452 119 L N -0.260 120.835 121.223 -0.213 0.000 2.450 119 L HA -0.118 4.221 4.340 -0.000 0.000 0.224 119 L C 2.305 179.064 176.870 -0.186 0.000 1.149 119 L CA 0.996 55.723 54.840 -0.189 0.000 0.816 119 L CB -0.527 41.487 42.059 -0.075 0.000 0.932 119 L HN 0.238 nan 8.230 nan 0.000 0.449 120 H N -0.424 118.492 119.070 -0.256 0.000 2.316 120 H HA -0.007 4.548 4.556 -0.001 0.000 0.314 120 H C 2.171 177.299 175.328 -0.333 0.000 1.057 120 H CA 1.010 56.923 56.048 -0.224 0.000 1.402 120 H CB 0.049 29.719 29.762 -0.153 0.000 1.443 120 H HN -0.115 nan 8.280 nan 0.000 0.559 121 V N 0.375 120.168 119.914 -0.202 0.000 2.357 121 V HA -0.313 3.807 4.120 -0.000 0.000 0.257 121 V C 2.118 177.632 176.094 -0.966 0.000 1.082 121 V CA 2.242 64.188 62.300 -0.591 0.000 1.078 121 V CB -0.774 30.726 31.823 -0.539 0.000 0.663 121 V HN 0.603 nan 8.190 nan 0.000 0.455 122 S N -1.568 113.696 115.700 -0.726 0.000 2.679 122 S HA 0.078 4.548 4.470 -0.000 0.000 0.233 122 S C 1.295 175.593 174.600 -0.504 0.000 0.951 122 S CA -0.095 57.676 58.200 -0.715 0.000 0.973 122 S CB -0.222 62.385 63.200 -0.988 0.000 0.778 122 S HN 0.512 nan 8.310 nan 0.000 0.477 123 K N 0.251 120.399 120.400 -0.420 0.000 2.491 123 K HA 0.331 4.651 4.320 -0.000 0.000 0.211 123 K C 1.348 177.838 176.600 -0.183 0.000 1.210 123 K CA -0.048 56.089 56.287 -0.251 0.000 1.003 123 K CB -0.041 32.317 32.500 -0.236 0.000 1.009 123 K HN 0.350 nan 8.250 nan 0.000 0.577 124 L N 0.289 121.351 121.223 -0.269 0.000 2.141 124 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 124 L C 0.930 177.968 176.870 0.280 0.000 1.094 124 L CA 1.079 55.876 54.840 -0.073 0.000 0.763 124 L CB -0.163 41.798 42.059 -0.162 0.000 0.908 124 L HN 0.005 nan 8.230 nan 0.000 0.437 125 F N 0.505 120.444 119.950 -0.018 0.000 2.396 125 F HA 0.208 4.735 4.527 -0.000 0.000 0.343 125 F C 0.656 176.496 175.800 0.066 0.000 1.104 125 F CA -0.664 57.429 58.000 0.155 0.000 1.161 125 F CB 0.933 39.983 39.000 0.083 0.000 1.146 125 F HN 0.013 nan 8.300 nan 0.000 0.522 126 N N 3.442 122.266 118.700 0.208 0.000 2.653 126 N HA 0.080 4.820 4.740 -0.000 0.000 0.261 126 N C -1.906 173.426 175.510 -0.296 0.000 1.216 126 N CA -0.175 52.874 53.050 -0.002 0.000 0.784 126 N CB 0.778 39.306 38.487 0.069 0.000 1.327 126 N HN 0.721 nan 8.380 nan 0.000 0.539 127 H N 2.820 121.635 119.070 -0.425 0.000 2.894 127 H HA 0.342 4.897 4.556 -0.001 0.000 0.367 127 H C -2.047 173.120 175.328 -0.268 0.000 1.144 127 H CA -1.168 54.560 56.048 -0.534 0.000 1.180 127 H CB 2.694 31.936 29.762 -0.866 0.000 1.758 127 H HN 0.198 nan 8.280 nan 0.000 0.541 128 P HA -0.112 nan 4.420 nan 0.000 0.216 128 P C 0.231 177.323 177.300 -0.346 0.000 1.150 128 P CA 1.480 64.325 63.100 -0.426 0.000 0.843 128 P CB 0.367 31.758 31.700 -0.515 0.000 0.787 129 N N -1.483 117.171 118.700 -0.077 0.000 2.322 129 N HA 0.135 4.875 4.740 -0.000 0.000 0.194 129 N C 0.073 175.625 175.510 0.069 0.000 1.126 129 N CA 0.127 53.119 53.050 -0.098 0.000 0.845 129 N CB -0.088 38.398 38.487 -0.001 0.000 0.976 129 N HN 0.178 nan 8.380 nan 0.000 0.475 130 I N 0.752 121.422 120.570 0.167 0.000 2.321 130 I HA 0.138 4.307 4.170 -0.000 0.000 0.291 130 I C -0.092 176.222 176.117 0.329 0.000 0.998 130 I CA -0.978 60.446 61.300 0.207 0.000 1.227 130 I CB 1.714 39.788 38.000 0.124 0.000 1.368 130 I HN -0.159 nan 8.210 nan 0.000 0.466 131 V N 10.286 130.410 119.914 0.351 0.000 2.434 131 V HA 0.128 4.247 4.120 -0.000 0.000 0.281 131 V C -1.688 174.563 176.094 0.262 0.000 1.005 131 V CA -0.843 61.602 62.300 0.241 0.000 1.089 131 V CB 0.325 32.208 31.823 0.099 0.000 0.978 131 V HN 0.588 nan 8.190 nan 0.000 0.474 132 P HA 0.341 nan 4.420 nan 0.000 0.280 132 P C -1.361 176.195 177.300 0.427 0.000 1.272 132 P CA -0.402 62.856 63.100 0.263 0.000 0.819 132 P CB 0.916 32.700 31.700 0.140 0.000 1.122 133 Y N -0.186 120.092 120.300 -0.036 0.000 2.432 133 Y HA 0.437 4.987 4.550 -0.000 0.000 0.322 133 Y C 1.967 177.842 175.900 -0.040 0.000 1.246 133 Y CA -0.752 57.322 58.100 -0.043 0.000 1.268 133 Y CB 1.093 39.520 38.460 -0.055 0.000 1.276 133 Y HN 0.350 nan 8.280 nan 0.000 0.499 134 R N 0.383 120.938 120.500 0.091 0.000 2.470 134 R HA 0.635 4.974 4.340 -0.000 0.000 0.210 134 R C -0.675 175.634 176.300 0.014 0.000 0.873 134 R CA 0.353 56.463 56.100 0.016 0.000 1.015 134 R CB 1.000 31.282 30.300 -0.030 0.000 1.348 134 R HN 0.570 nan 8.270 nan 0.000 0.650 135 A N 0.377 123.250 122.820 0.087 0.000 2.566 135 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 135 A C -1.272 176.460 177.584 0.246 0.000 1.059 135 A CA -0.423 51.717 52.037 0.171 0.000 0.691 135 A CB 2.100 21.243 19.000 0.238 0.000 1.282 135 A HN -0.084 nan 8.150 nan 0.000 0.401 136 T N 1.916 116.640 114.554 0.284 0.000 2.928 136 T HA 0.776 5.126 4.350 -0.000 0.000 0.296 136 T C -1.232 173.657 174.700 0.315 0.000 1.000 136 T CA -0.280 61.942 62.100 0.203 0.000 0.989 136 T CB 0.089 69.025 68.868 0.113 0.000 1.005 136 T HN 1.604 nan 8.240 nan 0.000 0.442 137 F N 3.440 123.417 119.950 0.045 0.000 2.773 137 F HA 0.726 5.253 4.527 -0.001 0.000 0.314 137 F C -1.960 173.821 175.800 -0.031 0.000 1.160 137 F CA -1.631 56.370 58.000 0.001 0.000 0.920 137 F CB 0.717 39.707 39.000 -0.016 0.000 1.323 137 F HN 0.240 nan 8.300 nan 0.000 0.457 138 I N 2.298 122.912 120.570 0.075 0.000 2.359 138 I HA 0.550 4.720 4.170 -0.000 0.000 0.294 138 I C 0.782 176.846 176.117 -0.087 0.000 0.987 138 I CA -0.269 60.994 61.300 -0.062 0.000 1.225 138 I CB 0.787 38.782 38.000 -0.009 0.000 1.366 138 I HN 1.012 nan 8.210 nan 0.000 0.466 139 A N 5.505 128.122 122.820 -0.339 0.000 2.109 139 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 139 A C 1.379 178.849 177.584 -0.191 0.000 1.613 139 A CA 0.846 52.627 52.037 -0.427 0.000 0.620 139 A CB -0.063 18.398 19.000 -0.899 0.000 1.212 139 A HN 0.701 nan 8.150 nan 0.000 0.508 140 D N -1.329 118.990 120.400 -0.135 0.000 2.855 140 D HA 0.005 4.644 4.640 -0.000 0.000 0.257 140 D C 0.449 176.733 176.300 -0.025 0.000 1.542 140 D CA 0.951 54.920 54.000 -0.051 0.000 1.164 140 D CB -0.151 40.638 40.800 -0.017 0.000 1.004 140 D HN 0.455 nan 8.370 nan 0.000 0.293 141 N N 0.327 119.029 118.700 0.002 0.000 2.238 141 N HA 0.072 4.811 4.740 -0.000 0.000 0.222 141 N C -0.678 174.853 175.510 0.034 0.000 1.133 141 N CA -0.002 53.059 53.050 0.018 0.000 0.854 141 N CB 0.411 38.916 38.487 0.030 0.000 1.041 141 N HN 0.117 nan 8.380 nan 0.000 0.510 142 E N 0.490 120.715 120.200 0.042 0.000 2.166 142 E HA 0.240 4.590 4.350 -0.000 0.000 0.275 142 E C -0.914 175.734 176.600 0.079 0.000 0.941 142 E CA -1.146 55.324 56.400 0.116 0.000 0.784 142 E CB 2.045 31.927 29.700 0.304 0.000 1.115 142 E HN 0.121 nan 8.360 nan 0.000 0.399 143 L N 3.540 124.798 121.223 0.059 0.000 2.418 143 L HA 0.207 4.547 4.340 -0.000 0.000 0.274 143 L C -1.441 175.481 176.870 0.086 0.000 1.135 143 L CA 0.075 54.916 54.840 0.003 0.000 0.870 143 L CB 0.003 42.036 42.059 -0.043 0.000 1.154 143 L HN 0.457 nan 8.230 nan 0.000 0.462 144 W N 5.209 126.215 121.300 -0.490 0.000 2.429 144 W HA 0.602 5.262 4.660 -0.001 0.000 0.314 144 W C -0.913 175.258 176.519 -0.580 0.000 1.062 144 W CA -0.802 56.158 57.345 -0.642 0.000 1.211 144 W CB 1.728 30.510 29.460 -1.130 0.000 1.305 144 W HN 0.227 nan 8.180 nan 0.000 0.476 145 V N 4.837 124.609 119.914 -0.236 0.000 2.409 145 V HA 0.414 4.533 4.120 -0.000 0.000 0.291 145 V C -0.296 175.661 176.094 -0.227 0.000 1.020 145 V CA -1.175 61.009 62.300 -0.193 0.000 0.848 145 V CB 1.341 33.057 31.823 -0.178 0.000 0.990 145 V HN 0.197 nan 8.190 nan 0.000 0.430 146 V N 4.809 124.653 119.914 -0.117 0.000 2.439 146 V HA 0.704 4.824 4.120 -0.000 0.000 0.282 146 V C 0.538 176.544 176.094 -0.147 0.000 1.039 146 V CA 0.033 62.290 62.300 -0.073 0.000 0.913 146 V CB 1.473 33.367 31.823 0.117 0.000 0.983 146 V HN 1.093 nan 8.190 nan 0.000 0.460 147 T N 1.095 115.550 114.554 -0.164 0.000 2.804 147 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 147 T C -0.199 174.458 174.700 -0.071 0.000 1.099 147 T CA -0.717 61.279 62.100 -0.174 0.000 1.011 147 T CB 1.836 70.516 68.868 -0.314 0.000 1.291 147 T HN 0.420 nan 8.240 nan 0.000 0.523 148 S N 0.565 116.219 115.700 -0.077 0.000 2.584 148 S HA 0.533 5.003 4.470 -0.000 0.000 0.273 148 S C -0.709 173.914 174.600 0.038 0.000 1.311 148 S CA -0.599 57.587 58.200 -0.023 0.000 1.034 148 S CB 0.020 63.168 63.200 -0.085 0.000 0.939 148 S HN 0.576 nan 8.310 nan 0.000 0.513 149 F N 3.787 123.721 119.950 -0.027 0.000 2.427 149 F HA 0.425 4.952 4.527 -0.000 0.000 0.352 149 F C -0.168 175.649 175.800 0.029 0.000 1.100 149 F CA -0.667 57.353 58.000 0.034 0.000 1.191 149 F CB 0.434 39.488 39.000 0.091 0.000 1.128 149 F HN 0.289 nan 8.300 nan 0.000 0.533 150 M N 7.553 126.800 119.600 -0.588 0.000 2.060 150 M HA 0.301 4.780 4.480 -0.000 0.000 0.342 150 M C 1.032 176.856 176.300 -0.794 0.000 1.031 150 M CA -0.454 54.536 55.300 -0.516 0.000 0.981 150 M CB 0.166 32.596 32.600 -0.284 0.000 1.376 150 M HN 0.847 nan 8.290 nan 0.000 0.397 151 A N 2.835 125.202 122.820 -0.755 0.000 1.940 151 A HA -0.210 4.109 4.320 -0.000 0.000 0.221 151 A C 1.545 178.944 177.584 -0.308 0.000 1.190 151 A CA 2.076 53.730 52.037 -0.637 0.000 0.647 151 A CB -0.785 18.035 19.000 -0.299 0.000 0.821 151 A HN 0.776 nan 8.150 nan 0.000 0.457 152 Y N -0.768 119.424 120.300 -0.180 0.000 2.509 152 Y HA 0.285 4.835 4.550 -0.000 0.000 0.293 152 Y C 1.917 177.543 175.900 -0.458 0.000 1.133 152 Y CA 0.559 58.582 58.100 -0.129 0.000 1.283 152 Y CB -0.351 38.053 38.460 -0.093 0.000 1.001 152 Y HN 0.666 nan 8.280 nan 0.000 0.555 153 G N -0.036 108.381 108.800 -0.638 0.000 2.484 153 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 153 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 153 G C -0.175 174.429 174.900 -0.492 0.000 1.250 153 G CA -0.384 43.989 45.100 -1.212 0.000 0.926 153 G HN 0.560 nan 8.290 nan 0.000 0.581 154 S N 0.172 115.631 115.700 -0.401 0.000 2.693 154 S HA 0.750 5.220 4.470 -0.000 0.000 0.276 154 S C 1.759 176.300 174.600 -0.098 0.000 1.192 154 S CA 0.616 58.721 58.200 -0.158 0.000 0.994 154 S CB 1.545 64.697 63.200 -0.081 0.000 1.012 154 S HN 2.346 nan 8.310 nan 0.000 0.550 155 A N 1.372 124.168 122.820 -0.040 0.000 1.908 155 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 155 A C 2.111 179.713 177.584 0.030 0.000 1.181 155 A CA 2.163 54.195 52.037 -0.008 0.000 0.627 155 A CB -1.131 17.871 19.000 0.002 0.000 0.818 155 A HN 0.862 nan 8.150 nan 0.000 0.445 156 K N 0.354 120.771 120.400 0.028 0.000 2.009 156 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 156 K C 1.594 178.243 176.600 0.081 0.000 1.049 156 K CA 2.000 58.325 56.287 0.063 0.000 0.929 156 K CB -0.515 32.013 32.500 0.046 0.000 0.714 156 K HN 0.480 nan 8.250 nan 0.000 0.440 157 D N 0.209 120.635 120.400 0.043 0.000 2.149 157 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 157 D C 1.958 178.337 176.300 0.132 0.000 1.001 157 D CA 1.482 55.527 54.000 0.075 0.000 0.849 157 D CB -0.087 40.672 40.800 -0.067 0.000 0.939 157 D HN 0.229 nan 8.370 nan 0.000 0.449 158 L N 0.726 122.027 121.223 0.129 0.000 2.056 158 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 158 L C 2.523 179.582 176.870 0.315 0.000 1.078 158 L CA 0.449 55.441 54.840 0.252 0.000 0.749 158 L CB -0.193 42.028 42.059 0.270 0.000 0.901 158 L HN 0.047 nan 8.230 nan 0.000 0.433 159 I N -0.553 120.158 120.570 0.234 0.000 2.208 159 I HA -0.310 3.859 4.170 -0.000 0.000 0.245 159 I C 2.368 178.587 176.117 0.171 0.000 1.097 159 I CA 1.404 62.835 61.300 0.218 0.000 1.363 159 I CB -1.305 36.790 38.000 0.158 0.000 1.051 159 I HN 0.402 nan 8.210 nan 0.000 0.413 160 C N 0.108 119.498 119.300 0.150 0.000 2.539 160 C HA 0.031 4.491 4.460 -0.000 0.000 0.268 160 C C 2.693 177.753 174.990 0.118 0.000 1.395 160 C CA 0.480 59.574 59.018 0.127 0.000 1.757 160 C CB -0.914 26.902 27.740 0.127 0.000 1.851 160 C HN 0.528 nan 8.230 nan 0.000 0.545 161 T N -1.177 113.458 114.554 0.135 0.000 3.082 161 T HA -0.001 4.349 4.350 -0.000 0.000 0.235 161 T C 1.583 176.338 174.700 0.092 0.000 0.991 161 T CA 1.203 63.378 62.100 0.125 0.000 1.220 161 T CB -0.078 68.890 68.868 0.165 0.000 0.909 161 T HN 0.604 nan 8.240 nan 0.000 0.424 162 H N -0.640 118.394 119.070 -0.061 0.000 2.408 162 H HA 0.378 4.934 4.556 -0.001 0.000 0.271 162 H C 0.222 175.399 175.328 -0.251 0.000 0.957 162 H CA 0.059 55.964 56.048 -0.238 0.000 1.170 162 H CB 0.030 29.504 29.762 -0.480 0.000 1.458 162 H HN 0.209 nan 8.280 nan 0.000 0.491 163 F N 1.384 121.376 119.950 0.070 0.000 2.798 163 F HA 0.096 4.623 4.527 -0.000 0.000 0.324 163 F C 1.571 177.377 175.800 0.009 0.000 1.210 163 F CA -0.089 57.926 58.000 0.024 0.000 1.379 163 F CB -0.303 38.753 39.000 0.094 0.000 1.368 163 F HN 0.219 nan 8.300 nan 0.000 0.565 164 M N -0.194 119.438 119.600 0.053 0.000 2.195 164 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 164 M C 0.786 177.147 176.300 0.102 0.000 1.066 164 M CA 1.562 56.904 55.300 0.070 0.000 1.089 164 M CB -0.078 32.532 32.600 0.017 0.000 1.377 164 M HN 0.098 nan 8.290 nan 0.000 0.411 165 D N 0.544 121.004 120.400 0.100 0.000 2.525 165 D HA 0.336 4.976 4.640 -0.000 0.000 0.229 165 D C 0.472 176.856 176.300 0.141 0.000 1.202 165 D CA 0.449 54.517 54.000 0.113 0.000 0.828 165 D CB 0.050 40.900 40.800 0.084 0.000 1.008 165 D HN 0.430 nan 8.370 nan 0.000 0.493 166 G N 0.632 109.531 108.800 0.165 0.000 2.661 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.685 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.685 166 G C -0.355 174.652 174.900 0.178 0.000 1.298 166 G CA -0.847 44.351 45.100 0.164 0.000 0.855 166 G HN 0.081 nan 8.290 nan 0.000 0.560 167 M N 1.069 120.700 119.600 0.052 0.000 2.613 167 M HA 0.379 4.859 4.480 -0.000 0.000 0.301 167 M C 1.006 177.296 176.300 -0.016 0.000 1.205 167 M CA -1.013 54.179 55.300 -0.179 0.000 0.950 167 M CB 1.194 33.593 32.600 -0.334 0.000 1.585 167 M HN 0.827 nan 8.290 nan 0.000 0.490 168 N N 0.745 119.390 118.700 -0.091 0.000 2.444 168 N HA -0.003 4.737 4.740 -0.000 0.000 0.255 168 N C 0.106 175.626 175.510 0.016 0.000 1.255 168 N CA -0.157 52.917 53.050 0.040 0.000 0.933 168 N CB 1.197 39.694 38.487 0.016 0.000 1.143 168 N HN 0.829 nan 8.380 nan 0.000 0.453 169 E N 0.156 120.409 120.200 0.088 0.000 2.110 169 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 169 E C 1.557 178.020 176.600 -0.229 0.000 0.988 169 E CA 0.543 56.893 56.400 -0.084 0.000 0.804 169 E CB 0.105 29.845 29.700 0.066 0.000 0.745 169 E HN 0.588 nan 8.360 nan 0.000 0.458 170 L N 0.095 121.233 121.223 -0.141 0.000 2.156 170 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 170 L C 2.320 179.146 176.870 -0.073 0.000 1.095 170 L CA 1.252 55.998 54.840 -0.158 0.000 0.770 170 L CB -0.557 41.467 42.059 -0.059 0.000 0.914 170 L HN 0.213 nan 8.230 nan 0.000 0.439 171 A N 0.368 123.148 122.820 -0.066 0.000 1.873 171 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 171 A C 2.081 179.616 177.584 -0.081 0.000 1.186 171 A CA 1.327 53.328 52.037 -0.058 0.000 0.616 171 A CB -0.538 18.353 19.000 -0.183 0.000 0.823 171 A HN 0.408 nan 8.150 nan 0.000 0.442 172 I N 0.024 120.505 120.570 -0.149 0.000 2.208 172 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 172 I C 2.950 178.997 176.117 -0.117 0.000 1.097 172 I CA 1.052 62.268 61.300 -0.141 0.000 1.363 172 I CB -0.368 37.505 38.000 -0.213 0.000 1.051 172 I HN 0.355 nan 8.210 nan 0.000 0.413 173 A N 0.276 122.933 122.820 -0.270 0.000 1.883 173 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 173 A C 2.192 179.673 177.584 -0.171 0.000 1.186 173 A CA 1.709 53.496 52.037 -0.418 0.000 0.624 173 A CB -1.018 17.417 19.000 -0.941 0.000 0.822 173 A HN 0.385 nan 8.150 nan 0.000 0.444 174 Y N -0.219 119.987 120.300 -0.157 0.000 2.200 174 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 174 Y C 2.250 178.081 175.900 -0.116 0.000 1.137 174 Y CA 1.352 59.367 58.100 -0.141 0.000 1.163 174 Y CB -0.379 37.990 38.460 -0.152 0.000 0.988 174 Y HN 0.228 nan 8.280 nan 0.000 0.518 175 I N -0.683 119.926 120.570 0.065 0.000 2.226 175 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 175 I C 1.954 178.092 176.117 0.035 0.000 1.100 175 I CA 1.426 62.738 61.300 0.020 0.000 1.374 175 I CB -0.417 37.578 38.000 -0.009 0.000 1.057 175 I HN 0.173 nan 8.210 nan 0.000 0.413 176 L N -0.056 121.216 121.223 0.083 0.000 2.313 176 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 176 L C 2.541 179.454 176.870 0.072 0.000 1.119 176 L CA 0.645 55.583 54.840 0.163 0.000 0.809 176 L CB -0.387 41.844 42.059 0.286 0.000 0.933 176 L HN 0.334 nan 8.230 nan 0.000 0.449 177 Q N 0.378 120.105 119.800 -0.121 0.000 2.016 177 Q HA -0.158 4.181 4.340 -0.000 0.000 0.200 177 Q C 2.210 178.069 176.000 -0.234 0.000 0.978 177 Q CA 1.880 57.407 55.803 -0.461 0.000 0.833 177 Q CB -0.308 28.115 28.738 -0.525 0.000 0.895 177 Q HN 0.425 nan 8.270 nan 0.000 0.427 178 G N 0.451 109.176 108.800 -0.126 0.000 2.491 178 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 178 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 178 G C 1.470 176.323 174.900 -0.078 0.000 1.180 178 G CA 1.225 46.270 45.100 -0.092 0.000 0.774 178 G HN 0.318 nan 8.290 nan 0.000 0.562 179 V N 0.579 120.462 119.914 -0.051 0.000 2.282 179 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 179 V C 2.857 178.905 176.094 -0.078 0.000 1.057 179 V CA 1.499 63.772 62.300 -0.046 0.000 1.032 179 V CB -0.419 31.406 31.823 0.003 0.000 0.645 179 V HN 0.236 nan 8.190 nan 0.000 0.447 180 L N -0.431 120.754 121.223 -0.064 0.000 2.156 180 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 180 L C 2.345 179.139 176.870 -0.126 0.000 1.095 180 L CA 1.685 56.481 54.840 -0.074 0.000 0.770 180 L CB -1.164 40.880 42.059 -0.026 0.000 0.914 180 L HN 0.356 nan 8.230 nan 0.000 0.439 181 K N -0.732 119.590 120.400 -0.130 0.000 2.097 181 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 181 K C 2.081 178.492 176.600 -0.315 0.000 1.049 181 K CA 1.303 57.530 56.287 -0.101 0.000 0.933 181 K CB -0.155 32.365 32.500 0.032 0.000 0.717 181 K HN 0.280 nan 8.250 nan 0.000 0.442 182 A N 1.603 124.229 122.820 -0.323 0.000 1.873 182 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 182 A C 2.139 179.526 177.584 -0.329 0.000 1.186 182 A CA 1.141 52.901 52.037 -0.461 0.000 0.616 182 A CB -0.615 18.264 19.000 -0.203 0.000 0.823 182 A HN 0.151 nan 8.150 nan 0.000 0.442 183 L N -0.684 120.382 121.223 -0.262 0.000 2.141 183 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 183 L C 2.278 178.830 176.870 -0.530 0.000 1.094 183 L CA 1.564 56.177 54.840 -0.377 0.000 0.763 183 L CB -0.413 41.415 42.059 -0.386 0.000 0.908 183 L HN 0.444 nan 8.230 nan 0.000 0.437 184 D N -0.855 119.365 120.400 -0.301 0.000 2.144 184 D HA -0.264 4.375 4.640 -0.000 0.000 0.200 184 D C 2.010 178.282 176.300 -0.046 0.000 0.978 184 D CA 1.156 55.072 54.000 -0.140 0.000 0.833 184 D CB 0.009 40.769 40.800 -0.068 0.000 0.961 184 D HN 0.320 nan 8.370 nan 0.000 0.470 185 Y N 0.743 120.874 120.300 -0.281 0.000 2.184 185 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 185 Y C 2.114 177.861 175.900 -0.255 0.000 1.129 185 Y CA 1.852 59.791 58.100 -0.269 0.000 1.144 185 Y CB -0.454 37.734 38.460 -0.453 0.000 0.995 185 Y HN 0.111 nan 8.280 nan 0.000 0.513 186 I N -0.908 119.547 120.570 -0.191 0.000 2.361 186 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 186 I C 1.853 178.064 176.117 0.157 0.000 1.133 186 I CA 1.816 62.975 61.300 -0.236 0.000 1.413 186 I CB -0.665 37.286 38.000 -0.082 0.000 1.073 186 I HN 0.105 nan 8.210 nan 0.000 0.424 187 H N -0.052 119.025 119.070 0.012 0.000 2.357 187 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 187 H C 2.160 177.504 175.328 0.026 0.000 1.082 187 H CA 1.955 58.034 56.048 0.053 0.000 1.342 187 H CB -0.912 28.886 29.762 0.061 0.000 1.389 187 H HN 0.522 nan 8.280 nan 0.000 0.511 188 H N 0.059 119.146 119.070 0.028 0.000 2.456 188 H HA -0.070 4.486 4.556 -0.001 0.000 0.296 188 H C 1.179 176.449 175.328 -0.096 0.000 1.079 188 H CA 1.068 57.082 56.048 -0.058 0.000 1.322 188 H CB 0.279 29.969 29.762 -0.120 0.000 1.388 188 H HN 0.178 nan 8.280 nan 0.000 0.538 189 M N -0.643 118.935 119.600 -0.037 0.000 2.561 189 M HA 0.115 4.594 4.480 -0.000 0.000 0.238 189 M C 1.312 177.730 176.300 0.197 0.000 1.131 189 M CA 0.790 56.103 55.300 0.022 0.000 1.046 189 M CB -0.077 32.472 32.600 -0.085 0.000 1.532 189 M HN 0.477 nan 8.290 nan 0.000 0.497 190 G N 0.355 109.214 108.800 0.097 0.000 2.141 190 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 190 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 190 G C -0.311 174.523 174.900 -0.111 0.000 0.984 190 G CA -0.247 44.836 45.100 -0.028 0.000 0.660 190 G HN 0.460 nan 8.290 nan 0.000 0.525 191 Y N -1.146 119.202 120.300 0.080 0.000 2.567 191 Y HA 0.659 5.208 4.550 -0.000 0.000 0.333 191 Y C 0.551 176.517 175.900 0.110 0.000 1.106 191 Y CA -1.149 57.033 58.100 0.136 0.000 1.157 191 Y CB 2.231 40.875 38.460 0.306 0.000 1.277 191 Y HN 0.118 nan 8.280 nan 0.000 0.490 192 V N 1.419 121.503 119.914 0.285 0.000 2.604 192 V HA 0.149 4.269 4.120 -0.000 0.000 0.305 192 V C 0.532 176.843 176.094 0.362 0.000 1.043 192 V CA -0.750 61.705 62.300 0.258 0.000 0.888 192 V CB 1.493 33.440 31.823 0.207 0.000 0.995 192 V HN 0.909 nan 8.190 nan 0.000 0.429 193 H N 4.070 123.329 119.070 0.315 0.000 2.294 193 H HA 0.053 4.608 4.556 -0.001 0.000 0.306 193 H C 1.354 176.811 175.328 0.217 0.000 1.065 193 H CA 2.109 58.312 56.048 0.259 0.000 1.343 193 H CB 0.380 30.279 29.762 0.228 0.000 1.396 193 H HN 0.722 nan 8.280 nan 0.000 0.506 194 R N -0.979 119.771 120.500 0.416 0.000 3.840 194 R HA -0.132 4.208 4.340 -0.000 0.000 0.464 194 R C 0.392 176.884 176.300 0.320 0.000 0.986 194 R CA 0.964 57.240 56.100 0.294 0.000 1.305 194 R CB -2.170 28.257 30.300 0.212 0.000 1.950 194 R HN 0.463 nan 8.270 nan 0.000 0.526 195 S N -0.520 115.504 115.700 0.539 0.000 2.474 195 S HA 0.387 4.857 4.470 -0.000 0.000 0.224 195 S C -0.115 174.706 174.600 0.368 0.000 1.209 195 S CA -0.687 57.778 58.200 0.443 0.000 1.212 195 S CB 1.190 64.673 63.200 0.473 0.000 1.137 195 S HN 0.046 nan 8.310 nan 0.000 0.446 196 V N 3.926 123.934 119.914 0.156 0.000 2.372 196 V HA 0.520 4.639 4.120 -0.000 0.000 0.261 196 V C 0.137 176.186 176.094 -0.074 0.000 1.055 196 V CA -0.030 62.259 62.300 -0.018 0.000 0.930 196 V CB -0.129 31.688 31.823 -0.010 0.000 1.031 196 V HN 0.793 nan 8.190 nan 0.000 0.479 197 K N 3.459 123.733 120.400 -0.210 0.000 2.579 197 K HA 0.753 5.073 4.320 -0.000 0.000 0.284 197 K C 0.570 177.065 176.600 -0.176 0.000 0.990 197 K CA -0.301 55.719 56.287 -0.445 0.000 0.880 197 K CB 1.796 33.429 32.500 -1.445 0.000 1.488 197 K HN 0.246 nan 8.250 nan 0.000 0.425 198 A N 1.128 123.922 122.820 -0.045 0.000 1.908 198 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 198 A C 2.140 179.698 177.584 -0.045 0.000 1.181 198 A CA 2.524 54.565 52.037 0.006 0.000 0.627 198 A CB -1.211 17.835 19.000 0.077 0.000 0.818 198 A HN 0.913 nan 8.150 nan 0.000 0.445 199 S N -0.729 114.893 115.700 -0.130 0.000 2.465 199 S HA -0.215 4.255 4.470 -0.000 0.000 0.241 199 S C 1.198 175.763 174.600 -0.058 0.000 1.000 199 S CA 1.514 59.635 58.200 -0.131 0.000 0.964 199 S CB -0.863 62.216 63.200 -0.202 0.000 0.763 199 S HN 0.773 nan 8.310 nan 0.000 0.512 200 H N -0.020 119.007 119.070 -0.072 0.000 2.507 200 H HA 0.471 5.026 4.556 -0.001 0.000 0.294 200 H C -0.505 174.817 175.328 -0.010 0.000 1.064 200 H CA -0.528 55.505 56.048 -0.024 0.000 1.138 200 H CB 0.177 29.935 29.762 -0.006 0.000 1.515 200 H HN 0.404 nan 8.280 nan 0.000 0.547 201 I N 2.148 122.769 120.570 0.085 0.000 2.389 201 I HA 0.232 4.401 4.170 -0.000 0.000 0.288 201 I C -0.767 175.371 176.117 0.034 0.000 0.999 201 I CA -0.509 60.826 61.300 0.058 0.000 1.129 201 I CB 2.009 40.028 38.000 0.032 0.000 1.288 201 I HN 0.007 nan 8.210 nan 0.000 0.444 202 L N 7.114 128.372 121.223 0.059 0.000 2.329 202 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 202 L C -0.588 176.322 176.870 0.067 0.000 1.014 202 L CA -0.658 54.193 54.840 0.018 0.000 0.814 202 L CB 2.118 44.169 42.059 -0.013 0.000 1.257 202 L HN 0.482 nan 8.230 nan 0.000 0.424 203 I N 1.675 122.257 120.570 0.020 0.000 2.406 203 I HA 0.235 4.404 4.170 -0.000 0.000 0.290 203 I C 0.470 176.674 176.117 0.146 0.000 0.999 203 I CA -0.198 61.154 61.300 0.087 0.000 1.124 203 I CB 2.022 40.010 38.000 -0.020 0.000 1.289 203 I HN 0.595 nan 8.210 nan 0.000 0.441 204 S N 3.943 119.754 115.700 0.185 0.000 2.589 204 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 204 S C 1.384 176.089 174.600 0.174 0.000 1.342 204 S CA -0.640 57.641 58.200 0.134 0.000 1.005 204 S CB 1.153 64.490 63.200 0.229 0.000 0.909 204 S HN 0.407 nan 8.310 nan 0.000 0.555 205 V N 2.074 122.021 119.914 0.056 0.000 2.469 205 V HA -0.104 4.016 4.120 -0.000 0.000 0.251 205 V C 1.478 177.644 176.094 0.121 0.000 1.064 205 V CA 2.023 64.330 62.300 0.012 0.000 1.066 205 V CB -0.703 31.121 31.823 0.002 0.000 0.667 205 V HN 0.820 nan 8.190 nan 0.000 0.461 206 D N -0.033 120.435 120.400 0.114 0.000 2.328 206 D HA 0.236 4.875 4.640 -0.000 0.000 0.221 206 D C 1.752 178.090 176.300 0.063 0.000 1.072 206 D CA 0.992 55.042 54.000 0.083 0.000 0.850 206 D CB 0.689 41.523 40.800 0.056 0.000 0.922 206 D HN 0.577 nan 8.370 nan 0.000 0.516 207 G N 1.737 110.601 108.800 0.107 0.000 2.176 207 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 207 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 207 G C 0.273 175.145 174.900 -0.047 0.000 0.979 207 G CA -0.228 44.867 45.100 -0.009 0.000 0.641 207 G HN 0.290 nan 8.290 nan 0.000 0.530 208 K N 0.681 121.093 120.400 0.019 0.000 2.383 208 K HA 0.446 4.766 4.320 -0.000 0.000 0.286 208 K C 0.451 177.038 176.600 -0.021 0.000 1.051 208 K CA -0.002 56.257 56.287 -0.047 0.000 0.974 208 K CB 2.177 34.667 32.500 -0.015 0.000 0.968 208 K HN 0.358 nan 8.250 nan 0.000 0.475 209 V N 4.876 124.708 119.914 -0.136 0.000 2.567 209 V HA 0.393 4.512 4.120 -0.000 0.000 0.289 209 V C -1.441 174.559 176.094 -0.158 0.000 1.049 209 V CA -0.338 61.932 62.300 -0.051 0.000 0.969 209 V CB 0.374 32.172 31.823 -0.041 0.000 0.995 209 V HN 0.613 nan 8.190 nan 0.000 0.471 210 Y N 5.036 125.330 120.300 -0.009 0.000 2.386 210 Y HA 0.476 5.026 4.550 -0.000 0.000 0.334 210 Y C -0.117 175.794 175.900 0.017 0.000 1.002 210 Y CA -0.620 57.487 58.100 0.011 0.000 1.068 210 Y CB 2.035 40.502 38.460 0.012 0.000 1.203 210 Y HN 0.598 nan 8.280 nan 0.000 0.443 211 L N 3.938 125.264 121.223 0.170 0.000 2.349 211 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 211 L C 0.348 177.326 176.870 0.179 0.000 1.115 211 L CA 0.142 55.057 54.840 0.126 0.000 0.820 211 L CB 1.003 43.101 42.059 0.064 0.000 1.135 211 L HN 0.927 nan 8.230 nan 0.000 0.445 212 S N 1.481 117.273 115.700 0.154 0.000 2.841 212 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 212 S C 0.720 175.354 174.600 0.058 0.000 1.044 212 S CA 0.038 58.306 58.200 0.114 0.000 0.952 212 S CB 1.135 64.372 63.200 0.062 0.000 1.331 212 S HN 1.054 nan 8.310 nan 0.000 0.610 213 G N 0.228 108.863 108.800 -0.274 0.000 2.160 213 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.251 213 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.251 213 G C 0.538 175.237 174.900 -0.335 0.000 1.008 213 G CA 0.428 45.142 45.100 -0.645 0.000 0.724 213 G HN 0.697 nan 8.290 nan 0.000 0.514 214 L N -0.838 120.271 121.223 -0.190 0.000 2.189 214 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 214 L C 2.926 179.631 176.870 -0.275 0.000 1.097 214 L CA 1.915 56.604 54.840 -0.253 0.000 0.764 214 L CB -0.442 41.495 42.059 -0.205 0.000 0.900 214 L HN 0.454 nan 8.230 nan 0.000 0.436 215 R N 0.517 120.891 120.500 -0.210 0.000 2.159 215 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 215 R C 2.208 178.426 176.300 -0.137 0.000 1.131 215 R CA 1.688 57.651 56.100 -0.228 0.000 0.982 215 R CB -0.031 30.192 30.300 -0.129 0.000 0.868 215 R HN 0.472 nan 8.270 nan 0.000 0.453 216 S N -0.640 115.048 115.700 -0.020 0.000 2.593 216 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 216 S C 0.168 174.802 174.600 0.056 0.000 0.966 216 S CA -0.527 57.746 58.200 0.121 0.000 0.914 216 S CB -0.104 63.201 63.200 0.175 0.000 0.776 216 S HN 0.158 nan 8.310 nan 0.000 0.523 217 N N 1.982 120.643 118.700 -0.065 0.000 2.458 217 N HA 0.290 5.030 4.740 -0.000 0.000 0.258 217 N C -0.847 174.775 175.510 0.187 0.000 1.219 217 N CA 0.169 53.247 53.050 0.046 0.000 0.902 217 N CB 0.410 38.879 38.487 -0.031 0.000 1.076 217 N HN 0.374 nan 8.380 nan 0.000 0.455 218 L N 1.015 122.406 121.223 0.281 0.000 2.386 218 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 218 L C -0.380 176.513 176.870 0.038 0.000 0.993 218 L CA -0.604 54.345 54.840 0.181 0.000 0.819 218 L CB 1.852 43.990 42.059 0.132 0.000 1.294 218 L HN 0.442 nan 8.230 nan 0.000 0.414 219 S N 3.589 119.145 115.700 -0.239 0.000 2.513 219 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 219 S C 0.749 175.122 174.600 -0.377 0.000 1.254 219 S CA -0.466 57.289 58.200 -0.741 0.000 1.053 219 S CB 0.765 63.564 63.200 -0.670 0.000 0.958 219 S HN 0.704 nan 8.310 nan 0.000 0.491 220 M N 4.645 124.029 119.600 -0.361 0.000 2.494 220 M HA 0.289 4.768 4.480 -0.000 0.000 0.232 220 M C -0.326 175.848 176.300 -0.209 0.000 1.137 220 M CA 0.279 55.435 55.300 -0.241 0.000 1.012 220 M CB 0.030 32.504 32.600 -0.210 0.000 1.567 220 M HN 0.471 nan 8.290 nan 0.000 0.486 221 I N 0.890 121.317 120.570 -0.240 0.000 2.301 221 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 221 I C 0.204 176.226 176.117 -0.159 0.000 1.046 221 I CA -0.277 60.920 61.300 -0.171 0.000 1.282 221 I CB 0.755 38.660 38.000 -0.158 0.000 1.409 221 I HN 0.014 nan 8.210 nan 0.000 0.484 222 S N 6.337 121.951 115.700 -0.143 0.000 2.557 222 S HA 0.358 4.828 4.470 -0.000 0.000 0.291 222 S C 0.118 174.621 174.600 -0.162 0.000 1.116 222 S CA -0.426 57.639 58.200 -0.224 0.000 0.992 222 S CB 0.618 63.659 63.200 -0.266 0.000 1.028 222 S HN 0.752 nan 8.310 nan 0.000 0.484 223 H N 2.627 121.679 119.070 -0.029 0.000 2.713 223 H HA -0.199 4.357 4.556 -0.000 0.000 0.311 223 H C 1.405 176.721 175.328 -0.021 0.000 1.175 223 H CA 1.333 57.368 56.048 -0.021 0.000 1.143 223 H CB -1.776 27.974 29.762 -0.019 0.000 1.434 223 H HN 1.654 nan 8.280 nan 0.000 0.418 224 G N -0.373 108.454 108.800 0.045 0.000 2.205 224 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 224 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 224 G C 0.250 175.156 174.900 0.011 0.000 0.977 224 G CA 0.971 46.085 45.100 0.023 0.000 0.652 224 G HN 0.563 nan 8.290 nan 0.000 0.539 225 Q N -0.217 119.593 119.800 0.016 0.000 2.282 225 Q HA 0.511 4.851 4.340 -0.000 0.000 0.260 225 Q C 0.208 176.186 176.000 -0.037 0.000 0.964 225 Q CA -0.855 54.947 55.803 -0.002 0.000 0.880 225 Q CB 1.567 30.319 28.738 0.022 0.000 1.286 225 Q HN 0.422 nan 8.270 nan 0.000 0.445 226 R N 1.864 122.333 120.500 -0.050 0.000 2.401 226 R HA 0.082 4.422 4.340 -0.000 0.000 0.299 226 R C -0.185 176.073 176.300 -0.069 0.000 1.064 226 R CA -0.101 55.953 56.100 -0.077 0.000 1.000 226 R CB 0.575 30.826 30.300 -0.081 0.000 0.973 226 R HN 0.427 nan 8.270 nan 0.000 0.438 227 Q N 2.574 122.321 119.800 -0.089 0.000 2.260 227 Q HA 0.112 4.451 4.340 -0.000 0.000 0.238 227 Q C 0.761 176.706 176.000 -0.092 0.000 0.948 227 Q CA -0.176 55.581 55.803 -0.078 0.000 0.895 227 Q CB 1.234 29.922 28.738 -0.083 0.000 1.218 227 Q HN 0.563 nan 8.270 nan 0.000 0.470 228 R N 0.259 120.714 120.500 -0.074 0.000 2.055 228 R HA 0.019 4.358 4.340 -0.000 0.000 0.226 228 R C 0.727 176.957 176.300 -0.118 0.000 1.135 228 R CA 1.101 57.156 56.100 -0.075 0.000 0.959 228 R CB 0.319 30.592 30.300 -0.045 0.000 0.854 228 R HN 0.513 nan 8.270 nan 0.000 0.431 229 V N -2.785 117.037 119.914 -0.153 0.000 3.102 229 V HA 0.648 4.767 4.120 -0.000 0.000 0.312 229 V C -0.391 175.471 176.094 -0.386 0.000 1.135 229 V CA -0.957 61.175 62.300 -0.280 0.000 1.022 229 V CB 1.800 33.451 31.823 -0.286 0.000 1.056 229 V HN -0.120 nan 8.190 nan 0.000 0.436 230 V N 0.727 120.263 119.914 -0.629 0.000 3.158 230 V HA 0.685 4.805 4.120 -0.000 0.000 0.315 230 V C -0.068 175.541 176.094 -0.809 0.000 1.148 230 V CA -0.317 61.629 62.300 -0.590 0.000 1.042 230 V CB 2.412 33.918 31.823 -0.529 0.000 1.101 230 V HN 1.108 nan 8.190 nan 0.000 0.448 231 H N 0.125 119.104 119.070 -0.153 0.000 3.078 231 H HA 0.343 4.899 4.556 -0.001 0.000 0.263 231 H C -0.249 175.192 175.328 0.189 0.000 1.177 231 H CA -0.168 55.907 56.048 0.045 0.000 1.128 231 H CB 0.300 30.081 29.762 0.033 0.000 1.623 231 H HN 0.692 nan 8.280 nan 0.000 0.592 232 D N 0.793 121.339 120.400 0.245 0.000 2.417 232 D HA -0.021 4.619 4.640 -0.000 0.000 0.250 232 D C -0.585 175.942 176.300 0.378 0.000 1.166 232 D CA -0.084 54.075 54.000 0.265 0.000 0.881 232 D CB 0.413 41.320 40.800 0.177 0.000 1.164 232 D HN 0.151 nan 8.370 nan 0.000 0.467 233 F N 6.047 126.081 119.950 0.139 0.000 2.375 233 F HA 0.339 4.865 4.527 -0.000 0.000 0.362 233 F C -1.735 174.094 175.800 0.048 0.000 1.129 233 F CA -2.281 55.768 58.000 0.082 0.000 1.154 233 F CB 0.691 39.711 39.000 0.034 0.000 1.205 233 F HN 0.302 nan 8.300 nan 0.000 0.513 234 P HA 0.029 nan 4.420 nan 0.000 0.267 234 P C -1.017 176.086 177.300 -0.327 0.000 1.205 234 P CA -0.154 62.816 63.100 -0.218 0.000 0.765 234 P CB 1.108 32.708 31.700 -0.167 0.000 0.828 235 K N 2.332 122.581 120.400 -0.252 0.000 2.107 235 K HA 0.178 4.497 4.320 -0.000 0.000 0.251 235 K C -0.198 176.136 176.600 -0.442 0.000 1.012 235 K CA -0.351 55.627 56.287 -0.515 0.000 0.920 235 K CB 0.003 32.020 32.500 -0.805 0.000 1.033 235 K HN 0.342 nan 8.250 nan 0.000 0.478 236 Y N -0.435 119.710 120.300 -0.258 0.000 3.491 236 Y HA -0.263 4.287 4.550 -0.000 0.000 0.215 236 Y C 0.400 176.231 175.900 -0.114 0.000 1.219 236 Y CA 0.852 58.802 58.100 -0.250 0.000 1.485 236 Y CB -2.592 35.629 38.460 -0.397 0.000 1.450 236 Y HN 0.524 nan 8.280 nan 0.000 0.603 237 S N -3.510 112.167 115.700 -0.039 0.000 2.754 237 S HA 0.365 4.835 4.470 -0.000 0.000 0.247 237 S C 1.187 175.794 174.600 0.012 0.000 1.031 237 S CA 0.112 58.308 58.200 -0.005 0.000 1.014 237 S CB -0.024 63.119 63.200 -0.096 0.000 0.918 237 S HN 0.153 nan 8.310 nan 0.000 0.519 238 V N 2.481 122.410 119.914 0.024 0.000 2.252 238 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 238 V C 2.485 178.644 176.094 0.109 0.000 1.056 238 V CA 2.146 64.482 62.300 0.059 0.000 1.022 238 V CB -0.667 31.183 31.823 0.045 0.000 0.641 238 V HN 0.543 nan 8.190 nan 0.000 0.445 239 K N -0.812 119.656 120.400 0.112 0.000 2.574 239 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 239 K C 1.585 178.328 176.600 0.239 0.000 1.035 239 K CA 0.466 56.847 56.287 0.157 0.000 0.982 239 K CB 0.090 32.649 32.500 0.099 0.000 0.795 239 K HN 0.330 nan 8.250 nan 0.000 0.491 240 V N 0.196 120.248 119.914 0.230 0.000 3.523 240 V HA -0.083 4.037 4.120 -0.000 0.000 0.255 240 V C 1.454 177.871 176.094 0.537 0.000 1.226 240 V CA 0.281 62.778 62.300 0.329 0.000 1.092 240 V CB 0.091 32.003 31.823 0.149 0.000 0.817 240 V HN 0.165 nan 8.190 nan 0.000 0.458 241 L N 1.086 122.493 121.223 0.307 0.000 2.095 241 L HA -0.228 4.112 4.340 -0.000 0.000 0.229 241 L C -0.165 176.823 176.870 0.197 0.000 1.097 241 L CA 2.765 57.728 54.840 0.206 0.000 0.813 241 L CB -2.206 39.933 42.059 0.133 0.000 0.907 241 L HN 0.307 nan 8.230 nan 0.000 0.445 242 P HA -0.190 nan 4.420 nan 0.000 0.221 242 P C 1.451 178.727 177.300 -0.041 0.000 1.145 242 P CA 1.390 64.459 63.100 -0.053 0.000 0.795 242 P CB -0.175 31.263 31.700 -0.437 0.000 0.775 243 W N -1.368 120.047 121.300 0.192 0.000 3.077 243 W HA 0.201 4.860 4.660 -0.000 0.000 0.266 243 W C 0.405 177.075 176.519 0.252 0.000 1.300 243 W CA -0.055 57.412 57.345 0.204 0.000 1.586 243 W CB -0.053 29.491 29.460 0.141 0.000 1.103 243 W HN -0.071 nan 8.180 nan 0.000 0.652 244 L N 2.046 123.482 121.223 0.355 0.000 2.326 244 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 244 L C 1.343 178.223 176.870 0.016 0.000 1.092 244 L CA -0.267 54.679 54.840 0.178 0.000 0.810 244 L CB 0.908 43.006 42.059 0.065 0.000 1.153 244 L HN -0.230 nan 8.230 nan 0.000 0.439 245 S N 2.793 118.414 115.700 -0.132 0.000 2.566 245 S HA 0.094 4.563 4.470 -0.000 0.000 0.280 245 S C -1.795 172.521 174.600 -0.474 0.000 1.343 245 S CA -0.931 56.915 58.200 -0.590 0.000 1.036 245 S CB 0.688 63.679 63.200 -0.350 0.000 0.866 245 S HN 0.440 nan 8.310 nan 0.000 0.526 246 P HA -0.163 nan 4.420 nan 0.000 0.218 246 P C 1.602 178.793 177.300 -0.182 0.000 1.148 246 P CA 1.426 64.345 63.100 -0.302 0.000 0.822 246 P CB -0.061 31.477 31.700 -0.269 0.000 0.784 247 E N -0.335 119.763 120.200 -0.171 0.000 2.208 247 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 247 E C 1.869 178.423 176.600 -0.077 0.000 0.988 247 E CA 0.971 57.328 56.400 -0.071 0.000 0.828 247 E CB -1.474 28.222 29.700 -0.008 0.000 0.763 247 E HN 0.090 nan 8.360 nan 0.000 0.478 248 V N 1.688 121.453 119.914 -0.247 0.000 2.407 248 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 248 V C 2.517 178.596 176.094 -0.025 0.000 1.055 248 V CA 1.527 63.586 62.300 -0.401 0.000 1.049 248 V CB -0.453 31.052 31.823 -0.531 0.000 0.662 248 V HN 0.223 nan 8.190 nan 0.000 0.455 249 L N 0.015 121.235 121.223 -0.006 0.000 2.307 249 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 249 L C 2.516 179.384 176.870 -0.005 0.000 1.099 249 L CA 0.770 55.669 54.840 0.100 0.000 0.816 249 L CB -0.575 41.507 42.059 0.037 0.000 0.952 249 L HN 0.449 nan 8.230 nan 0.000 0.455 250 Q N 0.449 120.231 119.800 -0.030 0.000 2.482 250 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 250 Q C 0.051 176.030 176.000 -0.036 0.000 0.961 250 Q CA 0.103 55.878 55.803 -0.047 0.000 0.945 250 Q CB -0.235 28.478 28.738 -0.042 0.000 1.012 250 Q HN 0.421 nan 8.270 nan 0.000 0.515 251 Q N 1.824 121.628 119.800 0.007 0.000 2.423 251 Q HA -0.233 4.107 4.340 -0.000 0.000 0.332 251 Q C -0.688 175.341 176.000 0.048 0.000 1.355 251 Q CA 0.801 56.624 55.803 0.033 0.000 0.947 251 Q CB -1.551 27.112 28.738 -0.126 0.000 1.189 251 Q HN 0.778 nan 8.270 nan 0.000 0.418 252 N N -1.145 117.607 118.700 0.087 0.000 2.813 252 N HA 0.379 5.119 4.740 -0.000 0.000 0.320 252 N C 0.229 175.828 175.510 0.149 0.000 1.315 252 N CA -0.957 52.139 53.050 0.075 0.000 0.871 252 N CB 0.044 38.553 38.487 0.037 0.000 1.241 252 N HN 0.042 nan 8.380 nan 0.000 0.602 253 L N -0.701 120.577 121.223 0.091 0.000 2.353 253 L HA -0.037 4.303 4.340 -0.000 0.000 0.220 253 L C 2.211 179.198 176.870 0.196 0.000 1.133 253 L CA 1.510 56.410 54.840 0.100 0.000 0.798 253 L CB -0.621 41.457 42.059 0.032 0.000 0.922 253 L HN 0.764 nan 8.230 nan 0.000 0.445 254 Q N -0.818 119.069 119.800 0.146 0.000 2.187 254 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 254 Q C 1.291 177.329 176.000 0.063 0.000 0.957 254 Q CA 0.726 56.589 55.803 0.100 0.000 0.857 254 Q CB 0.039 28.812 28.738 0.058 0.000 0.929 254 Q HN 0.551 nan 8.270 nan 0.000 0.453 255 G N -0.132 108.713 108.800 0.075 0.000 2.601 255 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 255 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 255 G C -0.431 174.479 174.900 0.016 0.000 1.289 255 G CA 0.305 45.295 45.100 -0.184 0.000 0.920 255 G HN 0.658 nan 8.290 nan 0.000 0.571 256 Y N -1.482 118.688 120.300 -0.217 0.000 2.788 256 Y HA 0.685 5.235 4.550 -0.001 0.000 0.335 256 Y C -0.458 175.371 175.900 -0.118 0.000 1.287 256 Y CA -0.222 57.808 58.100 -0.118 0.000 1.068 256 Y CB 0.910 39.332 38.460 -0.064 0.000 1.340 256 Y HN 1.118 nan 8.280 nan 0.000 0.449 257 D N -0.287 120.142 120.400 0.048 0.000 3.057 257 D HA 0.492 5.132 4.640 -0.000 0.000 0.328 257 D C 0.410 176.730 176.300 0.034 0.000 1.317 257 D CA -0.244 53.715 54.000 -0.069 0.000 0.973 257 D CB 0.640 41.393 40.800 -0.078 0.000 1.424 257 D HN 0.862 nan 8.370 nan 0.000 0.569 258 A N -0.618 122.135 122.820 -0.112 0.000 2.066 258 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 258 A C 1.615 179.191 177.584 -0.012 0.000 1.157 258 A CA 0.957 52.825 52.037 -0.282 0.000 0.670 258 A CB -0.651 17.833 19.000 -0.860 0.000 0.804 258 A HN 0.421 nan 8.150 nan 0.000 0.453 259 K N 0.714 121.149 120.400 0.058 0.000 2.439 259 K HA -0.077 4.243 4.320 -0.000 0.000 0.197 259 K C 2.083 178.776 176.600 0.155 0.000 1.041 259 K CA 1.121 57.482 56.287 0.124 0.000 0.970 259 K CB -0.123 32.431 32.500 0.090 0.000 0.773 259 K HN 0.676 nan 8.250 nan 0.000 0.479 260 S N 1.275 117.072 115.700 0.162 0.000 2.399 260 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 260 S C 1.409 176.136 174.600 0.212 0.000 1.022 260 S CA 1.235 59.529 58.200 0.156 0.000 0.983 260 S CB -0.102 63.175 63.200 0.128 0.000 0.803 260 S HN 0.155 nan 8.310 nan 0.000 0.480 261 D N 1.492 122.040 120.400 0.245 0.000 2.224 261 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 261 D C 1.852 178.295 176.300 0.237 0.000 0.965 261 D CA 0.508 54.673 54.000 0.276 0.000 0.852 261 D CB -0.206 40.817 40.800 0.371 0.000 0.947 261 D HN 0.337 nan 8.370 nan 0.000 0.494 262 I N 0.274 120.978 120.570 0.223 0.000 2.315 262 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 262 I C 2.226 178.414 176.117 0.118 0.000 1.117 262 I CA 0.862 62.248 61.300 0.144 0.000 1.404 262 I CB -1.135 36.934 38.000 0.116 0.000 1.071 262 I HN 0.087 nan 8.210 nan 0.000 0.419 263 Y N 1.929 122.258 120.300 0.049 0.000 2.224 263 Y HA -0.259 4.291 4.550 -0.001 0.000 0.289 263 Y C 2.732 178.672 175.900 0.066 0.000 1.146 263 Y CA 1.992 60.112 58.100 0.033 0.000 1.182 263 Y CB -0.071 38.413 38.460 0.040 0.000 0.983 263 Y HN 0.079 nan 8.280 nan 0.000 0.524 264 S N -0.640 115.223 115.700 0.273 0.000 2.383 264 S HA -0.171 4.298 4.470 -0.000 0.000 0.227 264 S C 2.059 176.755 174.600 0.161 0.000 1.026 264 S CA 1.252 59.612 58.200 0.267 0.000 0.981 264 S CB -0.641 62.754 63.200 0.326 0.000 0.818 264 S HN 0.337 nan 8.310 nan 0.000 0.472 265 V N 1.909 121.887 119.914 0.106 0.000 2.407 265 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 265 V C 2.607 178.722 176.094 0.036 0.000 1.055 265 V CA 1.933 64.288 62.300 0.092 0.000 1.049 265 V CB -1.458 30.423 31.823 0.097 0.000 0.662 265 V HN 0.597 nan 8.190 nan 0.000 0.455 266 G N 0.018 108.754 108.800 -0.107 0.000 2.422 266 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 266 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 266 G C 1.462 176.241 174.900 -0.201 0.000 1.146 266 G CA 0.856 45.825 45.100 -0.217 0.000 0.769 266 G HN 0.408 nan 8.290 nan 0.000 0.547 267 I N 1.314 121.764 120.570 -0.201 0.000 2.202 267 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 267 I C 2.880 178.994 176.117 -0.006 0.000 1.091 267 I CA 1.453 62.650 61.300 -0.171 0.000 1.368 267 I CB -1.603 36.289 38.000 -0.179 0.000 1.058 267 I HN 0.100 nan 8.210 nan 0.000 0.410 268 T N 1.612 116.265 114.554 0.164 0.000 2.759 268 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 268 T C 2.078 176.842 174.700 0.105 0.000 1.042 268 T CA 1.610 63.835 62.100 0.208 0.000 1.140 268 T CB -0.289 68.695 68.868 0.192 0.000 0.864 268 T HN 0.474 nan 8.240 nan 0.000 0.455 269 A N 0.700 123.564 122.820 0.074 0.000 1.858 269 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 269 A C 2.721 180.260 177.584 -0.076 0.000 1.190 269 A CA 1.615 53.691 52.037 0.065 0.000 0.617 269 A CB -1.350 17.734 19.000 0.140 0.000 0.827 269 A HN 0.632 nan 8.150 nan 0.000 0.443 270 C N -0.797 118.400 119.300 -0.173 0.000 2.413 270 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 270 C C 2.656 177.532 174.990 -0.189 0.000 1.265 270 C CA 1.252 60.125 59.018 -0.241 0.000 1.752 270 C CB -1.248 26.323 27.740 -0.281 0.000 1.998 270 C HN 0.769 nan 8.230 nan 0.000 0.489 271 E N 0.508 120.647 120.200 -0.101 0.000 2.028 271 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 271 E C 2.083 178.679 176.600 -0.008 0.000 0.988 271 E CA 1.065 57.443 56.400 -0.037 0.000 0.799 271 E CB -0.140 29.629 29.700 0.114 0.000 0.755 271 E HN 0.605 nan 8.360 nan 0.000 0.447 272 L N 0.322 121.560 121.223 0.024 0.000 2.083 272 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 272 L C 2.649 179.534 176.870 0.025 0.000 1.083 272 L CA 1.048 55.907 54.840 0.031 0.000 0.752 272 L CB -0.427 41.653 42.059 0.035 0.000 0.899 272 L HN 0.212 nan 8.230 nan 0.000 0.433 273 A N -0.087 122.727 122.820 -0.010 0.000 1.929 273 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 273 A C 1.877 179.516 177.584 0.091 0.000 1.176 273 A CA 1.594 53.627 52.037 -0.006 0.000 0.628 273 A CB -0.278 18.504 19.000 -0.364 0.000 0.816 273 A HN 0.424 nan 8.150 nan 0.000 0.444 274 N N -1.921 116.745 118.700 -0.056 0.000 2.220 274 N HA 0.197 4.937 4.740 -0.000 0.000 0.195 274 N C 1.222 176.629 175.510 -0.172 0.000 1.123 274 N CA 1.080 54.042 53.050 -0.146 0.000 0.874 274 N CB 0.829 39.085 38.487 -0.385 0.000 0.995 274 N HN 0.583 nan 8.380 nan 0.000 0.498 275 G N 0.909 109.672 108.800 -0.062 0.000 2.284 275 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.247 275 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.247 275 G C -0.020 174.932 174.900 0.086 0.000 1.012 275 G CA 0.718 45.848 45.100 0.050 0.000 0.618 275 G HN 0.640 nan 8.290 nan 0.000 0.521 276 H N -1.545 117.548 119.070 0.039 0.000 2.894 276 H HA 0.685 5.240 4.556 -0.001 0.000 0.367 276 H C -0.463 174.851 175.328 -0.023 0.000 1.144 276 H CA -0.401 55.661 56.048 0.023 0.000 1.180 276 H CB 1.676 31.442 29.762 0.007 0.000 1.758 276 H HN 0.586 nan 8.280 nan 0.000 0.541 277 V N 2.987 122.955 119.914 0.090 0.000 2.637 277 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 277 V C -2.063 173.944 176.094 -0.145 0.000 1.046 277 V CA -1.159 61.088 62.300 -0.089 0.000 1.066 277 V CB 0.238 31.944 31.823 -0.195 0.000 0.968 277 V HN 0.677 nan 8.190 nan 0.000 0.483 278 P HA 0.089 nan 4.420 nan 0.000 0.263 278 P C -0.636 176.395 177.300 -0.448 0.000 1.168 278 P CA 0.782 63.527 63.100 -0.592 0.000 0.759 278 P CB -0.099 31.084 31.700 -0.862 0.000 0.782 282 M N 0.835 120.465 119.600 0.051 0.000 2.513 282 M HA 0.658 5.138 4.480 -0.000 0.000 0.291 282 M C -2.297 174.025 176.300 0.036 0.000 1.190 282 M CA -1.261 54.063 55.300 0.041 0.000 0.960 282 M CB 0.025 32.652 32.600 0.044 0.000 1.517 282 M HN -0.338 nan 8.290 nan 0.000 0.499 283 P HA 0.077 nan 4.420 nan 0.000 0.265 283 P C 0.216 177.523 177.300 0.011 0.000 1.187 283 P CA 0.201 63.312 63.100 0.019 0.000 0.766 283 P CB 0.126 31.833 31.700 0.011 0.000 0.820 284 A N 3.401 126.230 122.820 0.015 0.000 1.978 284 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 284 A C 2.048 179.620 177.584 -0.019 0.000 1.170 284 A CA 2.259 54.301 52.037 0.008 0.000 0.636 284 A CB -1.631 17.387 19.000 0.030 0.000 0.810 284 A HN 0.683 nan 8.150 nan 0.000 0.448 285 T N -2.123 112.421 114.554 -0.016 0.000 2.746 285 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 285 T C 1.861 176.534 174.700 -0.046 0.000 1.039 285 T CA 1.664 63.746 62.100 -0.030 0.000 1.142 285 T CB -0.362 68.493 68.868 -0.022 0.000 0.866 285 T HN 0.414 nan 8.240 nan 0.000 0.444 286 Q N 1.124 120.903 119.800 -0.035 0.000 2.224 286 Q HA 0.116 4.455 4.340 -0.000 0.000 0.203 286 Q C 2.161 178.117 176.000 -0.073 0.000 0.970 286 Q CA 1.245 57.026 55.803 -0.036 0.000 0.865 286 Q CB -0.606 28.126 28.738 -0.010 0.000 0.922 286 Q HN 0.886 nan 8.270 nan 0.000 0.445 287 M N -2.153 117.377 119.600 -0.117 0.000 2.541 287 M HA 0.138 4.618 4.480 -0.000 0.000 0.252 287 M C 1.252 177.342 176.300 -0.350 0.000 1.125 287 M CA 1.019 56.144 55.300 -0.291 0.000 1.091 287 M CB 0.029 32.434 32.600 -0.326 0.000 1.420 287 M HN 0.107 nan 8.290 nan 0.000 0.486 288 L N 0.073 121.179 121.223 -0.194 0.000 2.209 288 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 288 L C 2.058 178.850 176.870 -0.130 0.000 1.094 288 L CA 1.226 55.972 54.840 -0.158 0.000 0.790 288 L CB -0.475 41.525 42.059 -0.099 0.000 0.932 288 L HN 0.541 nan 8.230 nan 0.000 0.447 289 L N -0.552 120.609 121.223 -0.104 0.000 2.012 289 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 289 L C 1.496 178.321 176.870 -0.075 0.000 1.073 289 L CA 1.291 56.087 54.840 -0.072 0.000 0.748 289 L CB -0.103 41.927 42.059 -0.048 0.000 0.891 289 L HN 0.413 nan 8.230 nan 0.000 0.431 290 E N -0.622 119.516 120.200 -0.104 0.000 4.068 290 E HA -0.061 4.289 4.350 -0.000 0.000 0.355 290 E C 0.687 177.196 176.600 -0.151 0.000 1.511 290 E CA -0.251 56.095 56.400 -0.090 0.000 1.957 290 E CB 0.273 29.938 29.700 -0.058 0.000 1.345 290 E HN 0.089 nan 8.360 nan 0.000 0.796 291 K N -1.346 118.972 120.400 -0.137 0.000 9.558 291 K HA -0.291 4.029 4.320 -0.000 0.000 0.506 291 K C 0.791 177.356 176.600 -0.059 0.000 0.377 291 K CA 1.827 58.051 56.287 -0.105 0.000 1.944 291 K CB -1.556 30.791 32.500 -0.256 0.000 0.745 291 K HN 0.317 nan 8.250 nan 0.000 1.070 297 P HA 0.808 nan 4.420 nan 0.000 0.302 297 P C -0.566 176.621 177.300 -0.189 0.000 1.307 297 P CA -0.330 62.624 63.100 -0.244 0.000 0.754 297 P CB 1.488 32.931 31.700 -0.429 0.000 1.298 298 C N -2.766 116.427 119.300 -0.179 0.000 3.332 298 C HA 0.693 5.152 4.460 -0.000 0.000 0.329 298 C C -0.013 174.880 174.990 -0.161 0.000 1.434 298 C CA -1.018 57.912 59.018 -0.147 0.000 1.314 298 C CB -0.171 27.526 27.740 -0.071 0.000 1.664 298 C HN 0.473 nan 8.230 nan 0.000 0.457 349 S N 1.107 117.073 115.700 0.444 0.000 2.565 349 S HA 0.340 4.809 4.470 -0.000 0.000 0.276 349 S C -2.206 172.592 174.600 0.329 0.000 1.326 349 S CA -0.956 57.430 58.200 0.310 0.000 1.045 349 S CB 1.445 64.804 63.200 0.264 0.000 0.918 349 S HN 0.360 nan 8.310 nan 0.000 0.505 350 P HA -0.156 nan 4.420 nan 0.000 0.218 350 P C 1.127 178.537 177.300 0.184 0.000 1.146 350 P CA 1.319 64.517 63.100 0.163 0.000 0.813 350 P CB -0.104 31.573 31.700 -0.039 0.000 0.778 351 H N -2.532 116.715 119.070 0.295 0.000 2.423 351 H HA -0.062 4.494 4.556 -0.001 0.000 0.297 351 H C 1.829 177.380 175.328 0.371 0.000 1.075 351 H CA 0.857 57.130 56.048 0.375 0.000 1.342 351 H CB -0.841 29.128 29.762 0.346 0.000 1.395 351 H HN 0.130 nan 8.280 nan 0.000 0.530 352 F N 1.934 121.966 119.950 0.138 0.000 2.113 352 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 352 F C 2.436 178.054 175.800 -0.303 0.000 1.103 352 F CA 1.331 59.085 58.000 -0.410 0.000 1.248 352 F CB -0.675 38.130 39.000 -0.325 0.000 0.999 352 F HN 0.160 nan 8.300 nan 0.000 0.475 353 H N -1.192 117.852 119.070 -0.044 0.000 2.319 353 H HA -0.207 4.348 4.556 -0.000 0.000 0.299 353 H C 2.448 177.741 175.328 -0.058 0.000 1.092 353 H CA 1.926 57.894 56.048 -0.134 0.000 1.302 353 H CB -0.943 28.801 29.762 -0.031 0.000 1.373 353 H HN 0.393 nan 8.280 nan 0.000 0.497 354 H N 0.194 119.351 119.070 0.146 0.000 2.321 354 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 354 H C 2.303 177.651 175.328 0.034 0.000 1.087 354 H CA 1.571 57.706 56.048 0.145 0.000 1.319 354 H CB -0.477 29.468 29.762 0.305 0.000 1.379 354 H HN 0.274 nan 8.280 nan 0.000 0.501 355 F N 1.131 120.982 119.950 -0.166 0.000 2.069 355 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 355 F C 2.459 178.031 175.800 -0.381 0.000 1.113 355 F CA 1.798 59.449 58.000 -0.581 0.000 1.214 355 F CB -0.782 37.648 39.000 -0.951 0.000 0.978 355 F HN -0.052 nan 8.300 nan 0.000 0.474 356 V N 0.816 120.564 119.914 -0.276 0.000 2.295 356 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 356 V C 2.486 178.385 176.094 -0.325 0.000 1.049 356 V CA 2.290 64.380 62.300 -0.350 0.000 1.024 356 V CB -0.783 30.819 31.823 -0.368 0.000 0.648 356 V HN 0.459 nan 8.190 nan 0.000 0.447 357 E N -0.301 119.747 120.200 -0.253 0.000 2.130 357 E HA -0.294 4.055 4.350 -0.000 0.000 0.196 357 E C 2.275 178.730 176.600 -0.243 0.000 0.998 357 E CA 1.708 57.978 56.400 -0.218 0.000 0.806 357 E CB -0.024 29.556 29.700 -0.201 0.000 0.738 357 E HN 0.677 nan 8.360 nan 0.000 0.459 358 Q N -0.674 118.937 119.800 -0.314 0.000 2.123 358 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 358 Q C 2.421 178.282 176.000 -0.233 0.000 0.966 358 Q CA 1.280 56.927 55.803 -0.261 0.000 0.845 358 Q CB 0.010 28.602 28.738 -0.244 0.000 0.907 358 Q HN 0.392 nan 8.270 nan 0.000 0.439 359 C N 0.353 119.442 119.300 -0.352 0.000 2.435 359 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 359 C C 2.111 176.998 174.990 -0.171 0.000 1.321 359 C CA 0.545 59.385 59.018 -0.298 0.000 1.752 359 C CB -0.645 26.832 27.740 -0.438 0.000 1.959 359 C HN 0.441 nan 8.230 nan 0.000 0.500 360 L N 0.209 121.320 121.223 -0.186 0.000 2.611 360 L HA 0.093 4.433 4.340 -0.000 0.000 0.229 360 L C 0.706 177.624 176.870 0.079 0.000 1.137 360 L CA 0.110 54.870 54.840 -0.134 0.000 0.901 360 L CB -0.596 41.328 42.059 -0.224 0.000 1.098 360 L HN 0.460 nan 8.230 nan 0.000 0.456 361 Q N 0.399 120.229 119.800 0.049 0.000 2.315 361 Q HA -0.037 4.302 4.340 -0.000 0.000 0.289 361 Q C 0.939 177.001 176.000 0.104 0.000 1.044 361 Q CA 0.112 55.948 55.803 0.056 0.000 0.920 361 Q CB 0.819 29.568 28.738 0.018 0.000 1.214 361 Q HN 0.264 nan 8.270 nan 0.000 0.392 362 R N 1.339 121.881 120.500 0.070 0.000 2.091 362 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 362 R C 0.622 176.935 176.300 0.021 0.000 1.136 362 R CA 0.977 57.104 56.100 0.045 0.000 0.959 362 R CB -0.147 30.169 30.300 0.027 0.000 0.856 362 R HN 0.430 nan 8.270 nan 0.000 0.437 363 N N 1.310 120.024 118.700 0.024 0.000 2.406 363 N HA 0.053 4.793 4.740 -0.000 0.000 0.251 363 N C -1.835 173.693 175.510 0.029 0.000 1.069 363 N CA -2.211 50.851 53.050 0.019 0.000 0.947 363 N CB 1.256 39.753 38.487 0.017 0.000 1.111 363 N HN -0.130 nan 8.380 nan 0.000 0.497 364 P HA -0.126 nan 4.420 nan 0.000 0.217 364 P C 0.214 177.539 177.300 0.041 0.000 1.148 364 P CA 1.150 64.275 63.100 0.042 0.000 0.828 364 P CB 0.481 32.204 31.700 0.039 0.000 0.783 365 D N -0.024 120.395 120.400 0.030 0.000 2.219 365 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 365 D C 2.009 178.328 176.300 0.031 0.000 0.970 365 D CA 1.280 55.297 54.000 0.029 0.000 0.851 365 D CB -0.603 40.210 40.800 0.022 0.000 0.943 365 D HN 0.171 nan 8.370 nan 0.000 0.488 366 A N 0.835 123.673 122.820 0.029 0.000 2.067 366 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 366 A C 1.081 178.682 177.584 0.027 0.000 1.156 366 A CA 0.192 52.245 52.037 0.027 0.000 0.683 366 A CB -0.115 18.896 19.000 0.020 0.000 0.808 366 A HN 0.113 nan 8.150 nan 0.000 0.455 367 R N 1.043 121.563 120.500 0.032 0.000 2.543 367 R HA 0.284 4.624 4.340 -0.000 0.000 0.277 367 R C -2.531 173.794 176.300 0.041 0.000 1.074 367 R CA -1.668 54.447 56.100 0.026 0.000 1.076 367 R CB -0.152 30.172 30.300 0.041 0.000 0.993 367 R HN 0.228 nan 8.270 nan 0.000 0.459 368 P HA -0.032 nan 4.420 nan 0.000 0.272 368 P C -0.220 177.131 177.300 0.084 0.000 1.230 368 P CA -0.249 62.893 63.100 0.071 0.000 0.788 368 P CB 1.009 32.762 31.700 0.088 0.000 0.949 369 S N 0.912 116.674 115.700 0.102 0.000 2.652 369 S HA 0.398 4.868 4.470 -0.000 0.000 0.267 369 S C 1.521 176.197 174.600 0.126 0.000 1.201 369 S CA 0.068 58.344 58.200 0.127 0.000 0.996 369 S CB -0.040 63.235 63.200 0.125 0.000 1.054 369 S HN 0.525 nan 8.310 nan 0.000 0.561 370 A N 1.220 124.113 122.820 0.122 0.000 1.854 370 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 370 A C 2.537 180.168 177.584 0.078 0.000 1.192 370 A CA 1.914 53.994 52.037 0.071 0.000 0.611 370 A CB -1.794 17.184 19.000 -0.037 0.000 0.832 370 A HN 1.315 nan 8.150 nan 0.000 0.442 371 S N -0.371 115.371 115.700 0.070 0.000 2.368 371 S HA -0.203 4.266 4.470 -0.000 0.000 0.225 371 S C 2.075 176.727 174.600 0.087 0.000 1.030 371 S CA 2.220 60.457 58.200 0.062 0.000 0.999 371 S CB -1.376 61.859 63.200 0.059 0.000 0.844 371 S HN 0.806 nan 8.310 nan 0.000 0.459 372 T N 0.660 115.278 114.554 0.106 0.000 2.857 372 T HA 0.116 4.465 4.350 -0.000 0.000 0.266 372 T C 1.788 176.599 174.700 0.186 0.000 1.048 372 T CA 0.855 63.029 62.100 0.123 0.000 1.139 372 T CB -0.589 68.345 68.868 0.110 0.000 0.874 372 T HN 0.325 nan 8.240 nan 0.000 0.455 373 L N 0.202 121.550 121.223 0.208 0.000 2.275 373 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 373 L C 2.236 179.387 176.870 0.469 0.000 1.119 373 L CA 0.942 55.977 54.840 0.325 0.000 0.790 373 L CB -0.780 41.428 42.059 0.248 0.000 0.919 373 L HN 0.314 nan 8.230 nan 0.000 0.443 374 L N 0.125 121.507 121.223 0.266 0.000 2.131 374 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 374 L C 1.876 178.889 176.870 0.238 0.000 1.092 374 L CA 1.687 56.603 54.840 0.125 0.000 0.759 374 L CB -1.332 40.712 42.059 -0.024 0.000 0.903 374 L HN 0.394 nan 8.230 nan 0.000 0.435 375 N N -2.077 116.768 118.700 0.242 0.000 2.461 375 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 375 N C 0.635 176.294 175.510 0.248 0.000 1.134 375 N CA -0.120 53.047 53.050 0.195 0.000 0.878 375 N CB -0.045 38.507 38.487 0.109 0.000 0.972 375 N HN 0.307 nan 8.380 nan 0.000 0.456 376 H N 0.820 120.081 119.070 0.319 0.000 3.038 376 H HA -0.005 4.551 4.556 -0.000 0.000 0.338 376 H C 0.867 176.246 175.328 0.085 0.000 1.041 376 H CA 0.750 56.941 56.048 0.238 0.000 1.394 376 H CB 0.988 30.969 29.762 0.366 0.000 1.357 376 H HN 0.024 nan 8.280 nan 0.000 0.600 377 S N 4.275 119.736 115.700 -0.399 0.000 2.420 377 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 377 S C 1.749 176.178 174.600 -0.285 0.000 1.023 377 S CA 1.097 59.032 58.200 -0.443 0.000 0.991 377 S CB -0.396 62.251 63.200 -0.922 0.000 0.792 377 S HN 0.675 nan 8.310 nan 0.000 0.488 378 F N 1.196 121.116 119.950 -0.049 0.000 2.307 378 F HA -0.082 4.445 4.527 -0.001 0.000 0.301 378 F C 1.179 176.675 175.800 -0.506 0.000 1.076 378 F CA 1.134 58.979 58.000 -0.257 0.000 1.383 378 F CB -0.424 38.320 39.000 -0.428 0.000 1.055 378 F HN 0.230 nan 8.300 nan 0.000 0.526 379 F N -0.142 119.644 119.950 -0.273 0.000 2.776 379 F HA 0.143 4.670 4.527 -0.001 0.000 0.300 379 F C 2.009 177.602 175.800 -0.345 0.000 1.116 379 F CA -0.080 57.657 58.000 -0.438 0.000 1.375 379 F CB -0.307 38.539 39.000 -0.257 0.000 1.109 379 F HN -0.218 nan 8.300 nan 0.000 0.585 380 K N 1.001 121.317 120.400 -0.139 0.000 2.103 380 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 380 K C 2.168 178.670 176.600 -0.164 0.000 1.048 380 K CA 1.803 58.010 56.287 -0.133 0.000 0.930 380 K CB -0.353 32.062 32.500 -0.142 0.000 0.716 380 K HN 0.448 nan 8.250 nan 0.000 0.444 381 Q N 0.868 120.532 119.800 -0.227 0.000 2.368 381 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 381 Q C 0.332 176.172 176.000 -0.267 0.000 0.982 381 Q CA 0.943 56.610 55.803 -0.227 0.000 0.884 381 Q CB -0.373 28.207 28.738 -0.263 0.000 0.933 381 Q HN 0.293 nan 8.270 nan 0.000 0.460 382 I N 2.136 122.500 120.570 -0.343 0.000 2.406 382 I HA 0.015 4.184 4.170 -0.000 0.000 0.293 382 I C 0.747 176.757 176.117 -0.178 0.000 1.101 382 I CA 0.037 61.092 61.300 -0.409 0.000 1.334 382 I CB 0.823 38.446 38.000 -0.629 0.000 1.421 382 I HN 0.130 nan 8.210 nan 0.000 0.513 383 K N 4.775 125.129 120.400 -0.076 0.000 2.214 383 K HA 0.226 4.546 4.320 -0.000 0.000 0.201 383 K C 0.750 177.364 176.600 0.024 0.000 1.049 383 K CA 0.381 56.654 56.287 -0.023 0.000 0.978 383 K CB 0.367 32.858 32.500 -0.015 0.000 0.842 383 K HN 0.433 nan 8.250 nan 0.000 0.474 384 R N 0.326 120.885 120.500 0.098 0.000 2.719 384 R HA 0.381 4.721 4.340 -0.000 0.000 0.233 384 R C -0.268 176.123 176.300 0.152 0.000 1.257 384 R CA -0.822 55.333 56.100 0.091 0.000 1.109 384 R CB 0.809 31.142 30.300 0.055 0.000 1.447 384 R HN -0.110 nan 8.270 nan 0.000 0.537 385 R N -0.347 120.182 120.500 0.049 0.000 2.500 385 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 385 R C 0.859 177.076 176.300 -0.137 0.000 1.051 385 R CA 0.242 56.353 56.100 0.020 0.000 1.088 385 R CB 1.207 31.489 30.300 -0.030 0.000 1.063 385 R HN 0.793 nan 8.270 nan 0.000 0.511 386 A N 1.521 124.222 122.820 -0.199 0.000 1.948 386 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 386 A C 1.895 179.272 177.584 -0.344 0.000 1.177 386 A CA 2.066 53.799 52.037 -0.506 0.000 0.636 386 A CB -0.509 18.325 19.000 -0.275 0.000 0.815 386 A HN 0.802 nan 8.150 nan 0.000 0.449 387 S N 0.611 116.199 115.700 -0.186 0.000 2.374 387 S HA -0.155 4.314 4.470 -0.000 0.000 0.227 387 S C 1.291 175.821 174.600 -0.116 0.000 1.037 387 S CA 1.520 59.651 58.200 -0.115 0.000 1.024 387 S CB -0.290 62.868 63.200 -0.070 0.000 0.861 387 S HN 0.847 nan 8.310 nan 0.000 0.456 388 E N 0.183 120.304 120.200 -0.132 0.000 2.496 388 E HA 0.590 4.940 4.350 -0.000 0.000 0.202 388 E C 0.577 177.096 176.600 -0.135 0.000 1.021 388 E CA 0.331 56.671 56.400 -0.100 0.000 1.015 388 E CB 0.447 30.111 29.700 -0.060 0.000 1.102 388 E HN 0.467 nan 8.360 nan 0.000 0.452 389 A N 0.410 123.081 122.820 -0.248 0.000 1.827 389 A HA 0.201 4.521 4.320 -0.000 0.000 0.196 389 A C 1.655 179.026 177.584 -0.354 0.000 1.833 389 A CA -0.257 51.605 52.037 -0.291 0.000 1.363 389 A CB -0.219 18.572 19.000 -0.349 0.000 1.439 389 A HN 0.176 nan 8.150 nan 0.000 0.391 390 L N 0.563 121.487 121.223 -0.497 0.000 2.027 390 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 390 L C -0.946 175.774 176.870 -0.251 0.000 1.074 390 L CA 1.795 56.391 54.840 -0.407 0.000 0.745 390 L CB -0.780 41.021 42.059 -0.431 0.000 0.898 390 L HN 0.204 nan 8.230 nan 0.000 0.433 391 P HA -0.178 nan 4.420 nan 0.000 0.221 391 P C 0.852 178.146 177.300 -0.010 0.000 1.145 391 P CA 1.154 64.228 63.100 -0.044 0.000 0.795 391 P CB -0.054 31.692 31.700 0.076 0.000 0.775 392 E N -0.507 119.668 120.200 -0.041 0.000 2.340 392 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 392 E C 1.422 178.021 176.600 -0.001 0.000 0.996 392 E CA 0.461 56.858 56.400 -0.005 0.000 0.869 392 E CB -0.834 28.861 29.700 -0.008 0.000 0.835 392 E HN 0.322 nan 8.360 nan 0.000 0.493 393 L N 0.680 121.876 121.223 -0.045 0.000 2.627 393 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 393 L C 1.114 177.947 176.870 -0.062 0.000 1.150 393 L CA 0.271 55.087 54.840 -0.041 0.000 0.917 393 L CB -0.203 41.819 42.059 -0.062 0.000 1.104 393 L HN -0.060 nan 8.230 nan 0.000 0.445 394 L N -0.893 120.330 121.223 0.000 0.000 3.291 394 L HA 0.283 4.623 4.340 -0.000 0.000 0.307 394 L C 1.498 178.528 176.870 0.266 0.000 1.303 394 L CA -0.027 54.897 54.840 0.139 0.000 0.949 394 L CB 0.348 42.344 42.059 -0.106 0.000 1.375 394 L HN 0.087 nan 8.230 nan 0.000 0.596 395 R N 0.617 121.243 120.500 0.210 0.000 2.254 395 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 395 R C -0.605 175.717 176.300 0.036 0.000 0.957 395 R CA 0.076 56.244 56.100 0.114 0.000 1.024 395 R CB -0.038 30.306 30.300 0.073 0.000 0.952 395 R HN 0.239 nan 8.270 nan 0.000 0.484 396 P HA -0.065 nan 4.420 nan 0.000 0.217 396 P C 0.184 177.348 177.300 -0.228 0.000 1.150 396 P CA 0.778 63.755 63.100 -0.206 0.000 0.832 396 P CB 0.147 31.567 31.700 -0.468 0.000 0.787 397 V N -0.751 119.052 119.914 -0.184 0.000 3.051 397 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 397 V C 0.609 176.778 176.094 0.125 0.000 1.083 397 V CA 0.531 62.820 62.300 -0.019 0.000 1.104 397 V CB 0.920 32.818 31.823 0.124 0.000 1.027 397 V HN 0.078 nan 8.190 nan 0.000 0.483 398 T N 3.434 118.065 114.554 0.129 0.000 2.957 398 T HA 0.440 4.789 4.350 -0.000 0.000 0.336 398 T C -3.090 171.552 174.700 -0.096 0.000 1.462 398 T CA -0.809 61.348 62.100 0.095 0.000 1.073 398 T CB 2.188 71.072 68.868 0.026 0.000 1.319 398 T HN 0.560 nan 8.240 nan 0.000 0.485 399 P HA 0.396 nan 4.420 nan 0.000 0.282 399 P C -0.184 176.974 177.300 -0.237 0.000 1.249 399 P CA -0.673 62.146 63.100 -0.469 0.000 0.806 399 P CB 0.629 31.802 31.700 -0.879 0.000 0.984 400 I N 3.059 123.525 120.570 -0.173 0.000 2.662 400 I HA -0.064 4.106 4.170 -0.000 0.000 0.285 400 I C 0.827 176.734 176.117 -0.351 0.000 1.161 400 I CA 0.812 61.949 61.300 -0.272 0.000 1.415 400 I CB 0.549 38.361 38.000 -0.313 0.000 1.385 400 I HN 0.497 nan 8.210 nan 0.000 0.552 401 T N 2.391 116.718 114.554 -0.377 0.000 2.955 401 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 401 T C 0.622 175.149 174.700 -0.289 0.000 1.002 401 T CA -0.296 61.673 62.100 -0.219 0.000 0.970 401 T CB -0.014 68.808 68.868 -0.077 0.000 1.091 401 T HN 0.524 nan 8.240 nan 0.000 0.495 402 N N 0.483 118.920 118.700 -0.438 0.000 2.446 402 N HA 0.435 5.174 4.740 -0.000 0.000 0.265 402 N C -1.001 174.224 175.510 -0.476 0.000 0.975 402 N CA -0.891 51.991 53.050 -0.280 0.000 0.928 402 N CB 1.048 39.445 38.487 -0.151 0.000 1.160 402 N HN 0.208 nan 8.380 nan 0.000 0.495 403 F N 0.939 120.731 119.950 -0.264 0.000 2.695 403 F HA 0.282 4.808 4.527 -0.001 0.000 0.303 403 F C 1.445 177.136 175.800 -0.181 0.000 1.091 403 F CA -0.066 57.699 58.000 -0.392 0.000 1.300 403 F CB 0.702 39.060 39.000 -1.070 0.000 1.071 403 F HN 0.431 nan 8.300 nan 0.000 0.578 404 E N 0.318 120.548 120.200 0.050 0.000 2.479 404 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 404 E C 1.258 177.864 176.600 0.011 0.000 1.049 404 E CA -0.199 56.238 56.400 0.062 0.000 0.870 404 E CB 0.280 30.025 29.700 0.075 0.000 0.944 404 E HN 0.281 nan 8.360 nan 0.000 0.492 405 G N 0.323 109.104 108.800 -0.032 0.000 2.437 405 G HA2 0.162 4.122 3.960 -0.000 0.000 0.319 405 G HA3 0.162 4.122 3.960 -0.000 0.000 0.319 405 G C 0.643 175.513 174.900 -0.050 0.000 1.158 405 G CA -0.492 44.581 45.100 -0.044 0.000 0.899 405 G HN 0.125 nan 8.290 nan 0.000 0.502 406 S N -0.056 115.620 115.700 -0.040 0.000 2.641 406 S HA -0.126 4.344 4.470 -0.000 0.000 0.239 406 S C 1.648 176.210 174.600 -0.064 0.000 0.972 406 S CA 0.810 58.987 58.200 -0.039 0.000 0.954 406 S CB -0.273 62.913 63.200 -0.025 0.000 0.767 406 S HN 0.697 nan 8.310 nan 0.000 0.539 407 Q N 1.897 121.641 119.800 -0.093 0.000 2.133 407 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 407 Q C 2.500 178.419 176.000 -0.135 0.000 0.991 407 Q CA 1.950 57.677 55.803 -0.127 0.000 0.867 407 Q CB -0.686 27.948 28.738 -0.174 0.000 0.911 407 Q HN 0.915 nan 8.270 nan 0.000 0.417 408 S N 1.013 116.637 115.700 -0.126 0.000 2.440 408 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 408 S C 1.541 176.088 174.600 -0.089 0.000 1.010 408 S CA 1.263 59.396 58.200 -0.111 0.000 0.972 408 S CB -0.098 63.067 63.200 -0.058 0.000 0.774 408 S HN 0.462 nan 8.310 nan 0.000 0.501 409 Q N 0.392 120.152 119.800 -0.068 0.000 2.157 409 Q HA 0.356 4.696 4.340 -0.000 0.000 0.229 409 Q C -1.148 174.829 176.000 -0.039 0.000 0.827 409 Q CA -0.424 55.351 55.803 -0.045 0.000 1.055 409 Q CB -0.088 28.638 28.738 -0.021 0.000 1.157 409 Q HN 0.362 nan 8.270 nan 0.000 0.482 410 D N 1.980 122.338 120.400 -0.070 0.000 2.339 410 D HA 0.004 4.644 4.640 -0.000 0.000 0.245 410 D C 1.282 177.534 176.300 -0.081 0.000 1.115 410 D CA -0.018 53.935 54.000 -0.078 0.000 0.917 410 D CB 0.867 41.586 40.800 -0.134 0.000 1.192 410 D HN 0.332 nan 8.370 nan 0.000 0.428 411 H N -0.685 118.371 119.070 -0.023 0.000 2.426 411 H HA -0.137 4.418 4.556 -0.001 0.000 0.298 411 H C 1.057 176.377 175.328 -0.012 0.000 1.107 411 H CA 1.833 57.873 56.048 -0.014 0.000 1.298 411 H CB -0.208 29.550 29.762 -0.006 0.000 1.377 411 H HN 0.168 nan 8.280 nan 0.000 0.519 412 S N -0.215 115.235 115.700 -0.417 0.000 2.685 412 S HA 0.421 4.890 4.470 -0.000 0.000 0.240 412 S C 1.216 175.742 174.600 -0.123 0.000 0.967 412 S CA -0.115 57.958 58.200 -0.211 0.000 1.009 412 S CB -0.923 62.089 63.200 -0.314 0.000 0.776 412 S HN 1.065 nan 8.310 nan 0.000 0.467 413 G N 2.946 111.673 108.800 -0.121 0.000 2.552 413 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 413 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 413 G C 0.310 175.073 174.900 -0.228 0.000 1.234 413 G CA 0.248 45.245 45.100 -0.171 0.000 0.944 413 G HN 1.265 nan 8.290 nan 0.000 0.568 414 I N -3.528 116.818 120.570 -0.373 0.000 4.310 414 I HA 0.564 4.734 4.170 -0.000 0.000 0.328 414 I C -0.329 175.666 176.117 -0.203 0.000 1.406 414 I CA -0.553 60.553 61.300 -0.323 0.000 1.174 414 I CB 0.307 38.102 38.000 -0.343 0.000 1.279 414 I HN 0.131 nan 8.210 nan 0.000 0.471 415 F N 2.247 122.229 119.950 0.053 0.000 2.450 415 F HA 0.749 5.275 4.527 -0.000 0.000 0.332 415 F C 1.343 177.174 175.800 0.053 0.000 1.093 415 F CA -1.200 56.842 58.000 0.070 0.000 1.003 415 F CB 1.450 40.511 39.000 0.103 0.000 1.151 415 F HN 0.165 nan 8.300 nan 0.000 0.474 416 G N 2.032 110.995 108.800 0.271 0.000 2.149 416 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.235 416 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.235 416 G C -0.319 174.618 174.900 0.061 0.000 1.018 416 G CA -0.578 44.618 45.100 0.161 0.000 0.728 416 G HN 0.576 nan 8.290 nan 0.000 0.508 417 L N 0.164 121.413 121.223 0.044 0.000 2.410 417 L HA 0.424 4.763 4.340 -0.000 0.000 0.273 417 L C 0.654 177.498 176.870 -0.044 0.000 1.152 417 L CA -0.467 54.361 54.840 -0.020 0.000 0.855 417 L CB 1.381 43.414 42.059 -0.044 0.000 1.129 417 L HN -0.042 nan 8.230 nan 0.000 0.463 418 V N 3.016 122.888 119.914 -0.069 0.000 2.266 418 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 418 V C 0.306 176.359 176.094 -0.069 0.000 1.032 418 V CA -0.270 61.972 62.300 -0.096 0.000 0.806 418 V CB 0.925 32.664 31.823 -0.141 0.000 1.052 418 V HN 0.988 nan 8.190 nan 0.000 0.449 429 W N 1.309 122.462 121.300 -0.244 0.000 2.126 429 W HA 0.318 4.978 4.660 -0.000 0.000 0.346 429 W C 0.806 176.984 176.519 -0.567 0.000 1.279 429 W CA -0.272 56.772 57.345 -0.501 0.000 1.259 429 W CB 0.244 29.156 29.460 -0.913 0.000 1.133 429 W HN 0.091 nan 8.180 nan 0.000 0.592 430 E N 1.853 121.919 120.200 -0.224 0.000 1.941 430 E HA 0.204 4.554 4.350 -0.000 0.000 0.275 430 E C -0.803 175.685 176.600 -0.186 0.000 1.113 430 E CA -0.216 56.093 56.400 -0.153 0.000 0.878 430 E CB 0.167 29.843 29.700 -0.041 0.000 1.070 430 E HN 0.222 nan 8.360 nan 0.000 0.399 431 F N 0.000 120.012 119.950 0.103 0.000 2.286 431 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 431 F CA 0.000 58.040 58.000 0.067 0.000 1.383 431 F CB 0.000 39.042 39.000 0.070 0.000 1.145 431 F HN 0.000 nan 8.300 nan 0.000 0.574