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 3o8e_1_D DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN XXXXFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKVLcTP PPKIKNGKHT FSEVEVFEYL DATA SEQUENCE DAVTYScDPA PGPDPFSLIG ESTIYcGDNS VWSRAAPEcK VVKcRFPVVE DATA SEQUENCE NGKQISGFGK KFYYKATVMF EcDKGFYLDG SDTIVcDSNS TWDPPVPKcL DATA SEQUENCE KV 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.080 174.090 -0.017 0.000 1.270 1 c CA 0.000 56.074 56.329 -0.424 0.000 1.963 1 c CB 0.000 41.799 42.510 -1.185 0.000 2.134 2 E N 1.030 121.331 120.200 0.169 0.000 3.751 2 E HA 0.544 4.897 4.350 0.004 0.000 0.281 2 E C -0.622 176.274 176.600 0.494 0.000 1.086 2 E CA -0.451 56.135 56.400 0.309 0.000 1.579 2 E CB 0.280 30.116 29.700 0.226 0.000 1.666 2 E HN 0.552 nan 8.360 nan 0.000 0.655 3 E N 1.831 122.250 120.200 0.364 0.000 2.465 3 E HA 0.096 4.448 4.350 0.004 0.000 0.260 3 E C -2.174 174.594 176.600 0.280 0.000 0.980 3 E CA -0.984 55.612 56.400 0.327 0.000 0.927 3 E CB 0.124 29.937 29.700 0.188 0.000 0.934 3 E HN 0.222 nan 8.360 nan 0.000 0.459 4 P HA 0.121 nan 4.420 nan 0.000 0.272 4 P C -2.448 174.801 177.300 -0.085 0.000 1.223 4 P CA -1.115 61.837 63.100 -0.247 0.000 0.784 4 P CB -0.017 31.379 31.700 -0.507 0.000 0.923 5 P HA 0.093 nan 4.420 nan 0.000 0.269 5 P C -0.347 176.800 177.300 -0.254 0.000 1.209 5 P CA 0.021 62.996 63.100 -0.208 0.000 0.776 5 P CB 0.057 31.563 31.700 -0.323 0.000 0.876 6 T N -0.455 113.860 114.554 -0.398 0.000 2.829 6 T HA 0.694 5.047 4.350 0.004 0.000 0.282 6 T C -0.595 173.736 174.700 -0.614 0.000 0.990 6 T CA -0.504 61.422 62.100 -0.290 0.000 1.028 6 T CB 0.228 69.014 68.868 -0.137 0.000 0.951 6 T HN 0.081 nan 8.240 nan 0.000 0.460 7 F N 0.198 120.063 119.950 -0.143 0.000 2.577 7 F HA 0.477 5.008 4.527 0.007 0.000 0.318 7 F C 1.498 177.198 175.800 -0.166 0.000 1.065 7 F CA -1.207 56.677 58.000 -0.193 0.000 0.929 7 F CB 2.191 41.005 39.000 -0.309 0.000 1.237 7 F HN 0.693 nan 8.300 nan 0.000 0.468 8 E N 1.019 121.226 120.200 0.011 0.000 2.158 8 E HA -0.058 4.294 4.350 0.004 0.000 0.191 8 E C 1.671 178.129 176.600 -0.236 0.000 0.982 8 E CA 1.141 57.502 56.400 -0.066 0.000 0.823 8 E CB 0.230 29.909 29.700 -0.036 0.000 0.766 8 E HN 0.762 nan 8.360 nan 0.000 0.468 9 A N 0.870 123.477 122.820 -0.354 0.000 1.997 9 A HA 0.138 4.460 4.320 0.004 0.000 0.212 9 A C 1.268 178.504 177.584 -0.579 0.000 1.178 9 A CA 0.285 51.837 52.037 -0.808 0.000 0.698 9 A CB 0.003 18.618 19.000 -0.642 0.000 0.842 9 A HN 0.309 nan 8.150 nan 0.000 0.458 10 M N 0.169 119.596 119.600 -0.288 0.000 2.528 10 M HA 0.661 5.144 4.480 0.004 0.000 0.321 10 M C -1.213 175.106 176.300 0.031 0.000 1.153 10 M CA -0.679 54.529 55.300 -0.153 0.000 0.951 10 M CB 1.821 34.296 32.600 -0.207 0.000 1.705 10 M HN 0.260 nan 8.290 nan 0.000 0.451 11 E N 2.452 122.714 120.200 0.102 0.000 2.227 11 E HA 0.597 4.949 4.350 0.004 0.000 0.268 11 E C -1.473 175.241 176.600 0.190 0.000 0.907 11 E CA -1.082 55.415 56.400 0.163 0.000 0.786 11 E CB 2.475 32.217 29.700 0.069 0.000 1.191 11 E HN 0.772 nan 8.360 nan 0.000 0.411 12 L N 2.820 124.114 121.223 0.119 0.000 2.453 12 L HA 0.220 4.562 4.340 0.004 0.000 0.272 12 L C -0.707 176.082 176.870 -0.134 0.000 1.182 12 L CA 0.114 54.835 54.840 -0.198 0.000 0.858 12 L CB 0.371 42.289 42.059 -0.234 0.000 1.120 12 L HN 0.584 nan 8.230 nan 0.000 0.474 13 I N 5.841 126.298 120.570 -0.188 0.000 2.312 13 I HA 0.556 4.729 4.170 0.004 0.000 0.291 13 I C 0.817 176.879 176.117 -0.092 0.000 1.031 13 I CA 0.384 61.618 61.300 -0.110 0.000 1.293 13 I CB 0.178 38.116 38.000 -0.104 0.000 1.403 13 I HN 0.842 nan 8.210 nan 0.000 0.484 14 G N 5.118 113.887 108.800 -0.051 0.000 2.712 14 G HA2 -0.164 3.799 3.960 0.004 0.000 0.683 14 G HA3 -0.164 3.799 3.960 0.004 0.000 0.683 14 G C -0.602 174.289 174.900 -0.014 0.000 1.320 14 G CA -1.000 44.084 45.100 -0.027 0.000 0.847 14 G HN 0.556 nan 8.290 nan 0.000 0.553 15 K N 1.261 121.663 120.400 0.004 0.000 2.350 15 K HA 0.393 4.715 4.320 0.004 0.000 0.279 15 K C -1.932 174.694 176.600 0.044 0.000 1.027 15 K CA -0.840 55.457 56.287 0.017 0.000 0.969 15 K CB 0.653 33.161 32.500 0.013 0.000 0.954 15 K HN 0.365 nan 8.250 nan 0.000 0.474 16 P HA 0.173 nan 4.420 nan 0.000 0.279 16 P C -1.046 176.311 177.300 0.095 0.000 1.239 16 P CA -0.451 62.733 63.100 0.139 0.000 0.789 16 P CB 0.743 32.521 31.700 0.129 0.000 0.933 17 K N 3.431 123.853 120.400 0.035 0.000 2.144 17 K HA 0.247 4.569 4.320 0.004 0.000 0.270 17 K C -1.681 174.875 176.600 -0.074 0.000 1.005 17 K CA -1.486 54.672 56.287 -0.216 0.000 0.932 17 K CB 0.436 32.495 32.500 -0.736 0.000 1.021 17 K HN 0.261 nan 8.250 nan 0.000 0.462 18 P HA -0.097 nan 4.420 nan 0.000 0.225 18 P C -0.832 176.573 177.300 0.175 0.000 1.156 18 P CA 0.915 64.070 63.100 0.092 0.000 0.787 18 P CB 0.207 31.950 31.700 0.072 0.000 0.802 19 Y N -0.778 119.479 120.300 -0.071 0.000 2.433 19 Y HA 0.500 5.052 4.550 0.003 0.000 0.337 19 Y C -1.416 174.394 175.900 -0.149 0.000 1.026 19 Y CA -1.429 56.662 58.100 -0.016 0.000 1.037 19 Y CB 1.076 39.537 38.460 0.001 0.000 1.245 19 Y HN -0.280 nan 8.280 nan 0.000 0.443 20 Y N 3.783 123.772 120.300 -0.518 0.000 2.429 20 Y HA 0.419 4.970 4.550 0.003 0.000 0.342 20 Y C 0.108 175.575 175.900 -0.722 0.000 1.004 20 Y CA -0.915 56.935 58.100 -0.417 0.000 1.075 20 Y CB 1.546 39.895 38.460 -0.186 0.000 1.214 20 Y HN 0.514 nan 8.280 nan 0.000 0.455 21 E N 2.089 122.142 120.200 -0.245 0.000 2.342 21 E HA 0.275 4.628 4.350 0.004 0.000 0.257 21 E C -0.521 175.909 176.600 -0.283 0.000 1.150 21 E CA -0.582 55.684 56.400 -0.223 0.000 0.926 21 E CB 1.269 30.949 29.700 -0.033 0.000 1.074 21 E HN 0.531 nan 8.360 nan 0.000 0.449 22 I N 0.833 121.246 120.570 -0.262 0.000 2.587 22 I HA 0.103 4.276 4.170 0.004 0.000 0.284 22 I C 1.393 177.433 176.117 -0.128 0.000 1.134 22 I CA 1.088 62.236 61.300 -0.253 0.000 1.410 22 I CB 0.051 37.951 38.000 -0.167 0.000 1.392 22 I HN 0.778 nan 8.210 nan 0.000 0.545 23 G N 3.804 112.531 108.800 -0.121 0.000 2.213 23 G HA2 -0.202 3.761 3.960 0.004 0.000 0.226 23 G HA3 -0.202 3.761 3.960 0.004 0.000 0.226 23 G C 0.185 175.090 174.900 0.009 0.000 0.992 23 G CA -0.576 44.500 45.100 -0.039 0.000 0.632 23 G HN 0.594 nan 8.290 nan 0.000 0.511 24 E N 0.887 121.094 120.200 0.011 0.000 2.414 24 E HA 0.321 4.674 4.350 0.004 0.000 0.263 24 E C 0.508 177.226 176.600 0.196 0.000 1.000 24 E CA -0.042 56.428 56.400 0.117 0.000 0.914 24 E CB 0.682 30.511 29.700 0.214 0.000 0.948 24 E HN 0.385 nan 8.360 nan 0.000 0.444 25 R N 2.331 122.928 120.500 0.161 0.000 2.460 25 R HA 0.376 4.718 4.340 0.004 0.000 0.303 25 R C -1.048 175.267 176.300 0.024 0.000 0.968 25 R CA -0.635 55.546 56.100 0.134 0.000 0.889 25 R CB 1.102 31.459 30.300 0.095 0.000 1.123 25 R HN 0.350 nan 8.270 nan 0.000 0.455 26 V N 0.291 120.133 119.914 -0.121 0.000 2.487 26 V HA 0.530 4.652 4.120 0.004 0.000 0.298 26 V C -1.029 174.882 176.094 -0.306 0.000 1.028 26 V CA -1.002 61.103 62.300 -0.324 0.000 0.860 26 V CB 1.833 33.257 31.823 -0.665 0.000 0.991 26 V HN 0.716 nan 8.190 nan 0.000 0.427 27 D N 3.186 123.406 120.400 -0.299 0.000 2.198 27 D HA 0.689 5.331 4.640 0.004 0.000 0.247 27 D C -1.201 174.875 176.300 -0.373 0.000 1.010 27 D CA -0.001 53.874 54.000 -0.209 0.000 0.880 27 D CB 1.736 42.462 40.800 -0.123 0.000 1.209 27 D HN 0.663 nan 8.370 nan 0.000 0.451 28 Y N 0.207 120.451 120.300 -0.094 0.000 2.485 28 Y HA 0.438 4.990 4.550 0.003 0.000 0.345 28 Y C 0.002 175.840 175.900 -0.103 0.000 0.998 28 Y CA -1.078 56.959 58.100 -0.104 0.000 1.059 28 Y CB 1.787 40.160 38.460 -0.146 0.000 1.234 28 Y HN 0.190 nan 8.280 nan 0.000 0.461 29 K N 0.161 120.606 120.400 0.076 0.000 2.375 29 K HA 0.735 5.058 4.320 0.004 0.000 0.249 29 K C -1.486 175.125 176.600 0.017 0.000 0.942 29 K CA -0.711 55.585 56.287 0.015 0.000 0.806 29 K CB 1.364 33.859 32.500 -0.009 0.000 1.227 29 K HN 0.557 nan 8.250 nan 0.000 0.430 30 c N 2.962 121.574 118.600 0.021 0.000 2.634 30 c HA 0.088 4.660 4.570 0.004 0.000 0.418 30 c C 0.610 174.720 174.090 0.033 0.000 1.373 30 c CA -0.365 55.972 56.329 0.014 0.000 1.756 30 c CB -0.907 41.663 42.510 0.101 0.000 2.589 30 c HN 0.773 nan 8.230 nan 0.000 0.602 31 K N 1.469 121.862 120.400 -0.012 0.000 2.188 31 K HA 0.073 4.395 4.320 0.004 0.000 0.246 31 K C 0.366 177.058 176.600 0.153 0.000 1.026 31 K CA -0.135 56.189 56.287 0.061 0.000 0.871 31 K CB 0.353 32.863 32.500 0.018 0.000 1.042 31 K HN 0.563 nan 8.250 nan 0.000 0.509 32 K N 0.420 120.876 120.400 0.094 0.000 2.402 32 K HA -0.004 4.318 4.320 0.004 0.000 0.285 32 K C 0.298 176.760 176.600 -0.231 0.000 1.054 32 K CA 0.898 57.150 56.287 -0.059 0.000 1.001 32 K CB -0.083 32.392 32.500 -0.041 0.000 0.946 32 K HN 0.785 nan 8.250 nan 0.000 0.473 33 G N 3.295 111.812 108.800 -0.472 0.000 2.134 33 G HA2 -0.236 3.726 3.960 0.004 0.000 0.209 33 G HA3 -0.236 3.726 3.960 0.004 0.000 0.209 33 G C -1.013 173.633 174.900 -0.423 0.000 0.993 33 G CA -0.329 44.345 45.100 -0.711 0.000 0.669 33 G HN 0.573 nan 8.290 nan 0.000 0.519 34 Y N -0.500 119.752 120.300 -0.080 0.000 2.457 34 Y HA 0.654 5.206 4.550 0.004 0.000 0.343 34 Y C 0.148 176.095 175.900 0.078 0.000 0.994 34 Y CA -1.339 56.742 58.100 -0.032 0.000 1.031 34 Y CB 1.605 40.024 38.460 -0.069 0.000 1.246 34 Y HN 0.371 nan 8.280 nan 0.000 0.449 35 F N 0.552 120.611 119.950 0.181 0.000 2.546 35 F HA 0.635 5.164 4.527 0.005 0.000 0.320 35 F C -1.387 174.546 175.800 0.222 0.000 1.076 35 F CA -1.830 56.262 58.000 0.154 0.000 0.928 35 F CB 0.915 39.964 39.000 0.081 0.000 1.189 35 F HN 0.442 nan 8.300 nan 0.000 0.465 36 Y N 3.684 124.131 120.300 0.244 0.000 2.304 36 Y HA 0.642 5.194 4.550 0.003 0.000 0.328 36 Y C -0.940 175.094 175.900 0.223 0.000 1.123 36 Y CA -0.823 57.371 58.100 0.155 0.000 1.218 36 Y CB 0.754 39.271 38.460 0.095 0.000 1.207 36 Y HN 0.648 nan 8.280 nan 0.000 0.495 37 I N 9.231 129.512 120.570 -0.482 0.000 2.436 37 I HA 0.329 4.501 4.170 0.004 0.000 0.289 37 I C -2.177 173.493 176.117 -0.745 0.000 1.010 37 I CA -2.335 58.736 61.300 -0.382 0.000 1.098 37 I CB 2.056 39.975 38.000 -0.135 0.000 1.266 37 I HN 0.551 nan 8.210 nan 0.000 0.434 38 P HA 0.243 nan 4.420 nan 0.000 0.274 38 P C -2.321 174.904 177.300 -0.124 0.000 1.256 38 P CA -0.918 62.035 63.100 -0.245 0.000 0.795 38 P CB 0.213 31.921 31.700 0.013 0.000 1.038 39 P HA 0.235 nan 4.420 nan 0.000 0.272 39 P C 0.407 177.755 177.300 0.081 0.000 1.276 39 P CA -0.002 63.123 63.100 0.042 0.000 0.871 39 P CB 0.419 32.140 31.700 0.035 0.000 1.313 40 L N 0.893 122.131 121.223 0.025 0.000 2.578 40 L HA 0.098 4.440 4.340 0.004 0.000 0.279 40 L C 1.017 177.967 176.870 0.132 0.000 1.227 40 L CA -0.397 54.464 54.840 0.034 0.000 0.900 40 L CB -0.085 41.955 42.059 -0.031 0.000 1.144 40 L HN 0.024 nan 8.230 nan 0.000 0.496 41 A N 2.441 125.301 122.820 0.066 0.000 2.407 41 A HA 0.391 4.713 4.320 0.004 0.000 0.248 41 A C 0.813 178.410 177.584 0.023 0.000 1.082 41 A CA 0.152 52.230 52.037 0.069 0.000 0.785 41 A CB 0.209 19.149 19.000 -0.100 0.000 1.020 41 A HN 0.831 nan 8.150 nan 0.000 0.489 42 T N -0.873 113.740 114.554 0.098 0.000 3.296 42 T HA 0.343 4.696 4.350 0.004 0.000 0.285 42 T C 0.023 174.827 174.700 0.175 0.000 1.014 42 T CA 0.134 62.260 62.100 0.043 0.000 0.920 42 T CB -0.710 68.174 68.868 0.027 0.000 1.143 42 T HN 0.952 nan 8.240 nan 0.000 0.522 43 H N -1.346 117.740 119.070 0.027 0.000 2.961 43 H HA 0.728 5.287 4.556 0.004 0.000 0.371 43 H C -1.942 173.406 175.328 0.034 0.000 1.190 43 H CA -0.670 55.400 56.048 0.037 0.000 1.138 43 H CB 1.943 31.694 29.762 -0.018 0.000 1.816 43 H HN 0.085 nan 8.280 nan 0.000 0.551 44 T N 1.884 116.443 114.554 0.008 0.000 2.909 44 T HA 0.592 4.945 4.350 0.004 0.000 0.299 44 T C -1.097 173.726 174.700 0.205 0.000 1.073 44 T CA -0.569 61.548 62.100 0.028 0.000 0.999 44 T CB 1.050 69.947 68.868 0.048 0.000 1.098 44 T HN 0.473 nan 8.240 nan 0.000 0.477 45 I N 2.593 123.326 120.570 0.272 0.000 2.474 45 I HA 0.415 4.588 4.170 0.004 0.000 0.294 45 I C 0.371 176.614 176.117 0.210 0.000 1.005 45 I CA -0.686 60.779 61.300 0.275 0.000 1.113 45 I CB 1.570 39.654 38.000 0.140 0.000 1.289 45 I HN 0.665 nan 8.210 nan 0.000 0.436 46 c N 6.295 124.862 118.600 -0.054 0.000 2.610 46 c HA 0.211 4.783 4.570 0.004 0.000 0.382 46 c C 0.546 174.451 174.090 -0.308 0.000 1.287 46 c CA -0.502 55.495 56.329 -0.554 0.000 1.640 46 c CB -1.985 39.960 42.510 -0.942 0.000 2.335 46 c HN 0.914 nan 8.230 nan 0.000 0.577 47 D N 3.933 124.193 120.400 -0.233 0.000 2.414 47 D HA 0.164 4.807 4.640 0.004 0.000 0.251 47 D C 1.135 177.345 176.300 -0.150 0.000 1.252 47 D CA -0.507 53.411 54.000 -0.136 0.000 0.999 47 D CB 0.534 41.294 40.800 -0.067 0.000 1.093 47 D HN 0.577 nan 8.370 nan 0.000 0.515 48 R N -0.530 119.928 120.500 -0.071 0.000 2.127 48 R HA -0.112 4.230 4.340 0.004 0.000 0.238 48 R C 0.839 177.151 176.300 0.021 0.000 1.134 48 R CA 1.395 57.480 56.100 -0.025 0.000 0.975 48 R CB -0.655 29.642 30.300 -0.005 0.000 0.865 48 R HN 0.520 nan 8.270 nan 0.000 0.447 49 N N 0.138 118.839 118.700 0.003 0.000 2.421 49 N HA -0.007 4.736 4.740 0.004 0.000 0.201 49 N C -0.659 174.893 175.510 0.070 0.000 1.198 49 N CA 0.087 53.157 53.050 0.033 0.000 0.838 49 N CB 0.076 38.569 38.487 0.011 0.000 1.011 49 N HN 0.222 nan 8.380 nan 0.000 0.463 50 H N -0.848 118.149 119.070 -0.120 0.000 2.820 50 H HA -0.155 4.403 4.556 0.003 0.000 0.295 50 H C -0.517 174.669 175.328 -0.236 0.000 1.187 50 H CA 1.231 57.171 56.048 -0.180 0.000 1.144 50 H CB -1.661 28.039 29.762 -0.105 0.000 1.354 50 H HN 0.406 nan 8.280 nan 0.000 0.395 51 T N -3.310 111.117 114.554 -0.213 0.000 2.916 51 T HA 0.474 4.826 4.350 0.004 0.000 0.292 51 T C 0.043 174.584 174.700 -0.265 0.000 1.055 51 T CA -0.969 61.012 62.100 -0.198 0.000 1.009 51 T CB 1.889 70.733 68.868 -0.040 0.000 1.118 51 T HN 0.275 nan 8.240 nan 0.000 0.497 52 W N 0.954 122.233 121.300 -0.034 0.000 2.261 52 W HA 0.555 5.216 4.660 0.002 0.000 0.323 52 W C 0.333 176.836 176.519 -0.027 0.000 1.243 52 W CA -1.133 56.186 57.345 -0.043 0.000 1.210 52 W CB 0.598 30.040 29.460 -0.029 0.000 1.149 52 W HN 0.527 nan 8.180 nan 0.000 0.562 53 L N 4.473 125.842 121.223 0.244 0.000 2.467 53 L HA 0.133 4.475 4.340 0.004 0.000 0.270 53 L C -1.704 175.222 176.870 0.094 0.000 1.205 53 L CA -1.702 53.208 54.840 0.116 0.000 0.828 53 L CB -0.011 42.090 42.059 0.070 0.000 1.101 53 L HN 0.092 nan 8.230 nan 0.000 0.479 54 P HA 0.062 nan 4.420 nan 0.000 0.262 54 P C -0.954 176.338 177.300 -0.014 0.000 1.199 54 P CA 0.243 63.360 63.100 0.028 0.000 0.763 54 P CB 0.771 32.479 31.700 0.013 0.000 0.790 55 V N 3.138 123.045 119.914 -0.012 0.000 2.841 55 V HA 0.704 4.827 4.120 0.004 0.000 0.310 55 V C -0.822 175.175 176.094 -0.162 0.000 1.090 55 V CA -0.331 61.898 62.300 -0.118 0.000 0.930 55 V CB 2.486 34.213 31.823 -0.160 0.000 1.014 55 V HN 0.696 nan 8.190 nan 0.000 0.425 56 S N 2.611 118.113 115.700 -0.331 0.000 2.595 56 S HA 0.514 4.987 4.470 0.004 0.000 0.281 56 S C -0.407 173.829 174.600 -0.607 0.000 1.117 56 S CA -0.230 57.743 58.200 -0.378 0.000 0.873 56 S CB 1.870 64.977 63.200 -0.156 0.000 1.108 56 S HN 0.870 nan 8.310 nan 0.000 0.477 57 D N -0.185 119.847 120.400 -0.613 0.000 2.370 57 D HA 0.057 4.699 4.640 0.004 0.000 0.230 57 D C 0.070 176.163 176.300 -0.344 0.000 1.143 57 D CA -0.177 53.509 54.000 -0.524 0.000 0.834 57 D CB -0.280 40.252 40.800 -0.446 0.000 0.944 57 D HN 0.500 nan 8.370 nan 0.000 0.504 58 D N 1.128 121.354 120.400 -0.290 0.000 2.264 58 D HA -0.082 4.561 4.640 0.004 0.000 0.208 58 D C 1.961 178.049 176.300 -0.353 0.000 0.966 58 D CA 0.972 54.797 54.000 -0.292 0.000 0.864 58 D CB 0.120 40.809 40.800 -0.184 0.000 0.933 58 D HN 0.406 nan 8.370 nan 0.000 0.499 59 A N 0.345 123.018 122.820 -0.244 0.000 1.969 59 A HA -0.083 4.239 4.320 0.004 0.000 0.218 59 A C 1.374 178.849 177.584 -0.181 0.000 1.169 59 A CA 0.371 52.297 52.037 -0.185 0.000 0.635 59 A CB -0.212 18.733 19.000 -0.092 0.000 0.810 59 A HN 0.257 nan 8.150 nan 0.000 0.445 60 c N -0.171 118.291 118.600 -0.231 0.000 2.499 60 c HA 0.554 5.127 4.570 0.004 0.000 0.386 60 c C -0.344 173.527 174.090 -0.365 0.000 1.293 60 c CA -0.467 55.755 56.329 -0.179 0.000 1.884 60 c CB -1.732 40.680 42.510 -0.164 0.000 2.509 60 c HN 0.478 nan 8.230 nan 0.000 0.566 61 Y N 0.762 120.813 120.300 -0.416 0.000 2.485 61 Y HA 0.509 5.062 4.550 0.005 0.000 0.345 61 Y C 0.514 176.043 175.900 -0.619 0.000 0.998 61 Y CA -0.856 56.896 58.100 -0.580 0.000 1.059 61 Y CB 0.892 38.813 38.460 -0.899 0.000 1.234 61 Y HN 0.554 nan 8.280 nan 0.000 0.461 62 R N 2.181 122.558 120.500 -0.206 0.000 2.489 62 R HA 0.060 4.403 4.340 0.004 0.000 0.287 62 R C -0.555 175.732 176.300 -0.023 0.000 1.053 62 R CA 0.127 56.038 56.100 -0.315 0.000 1.036 62 R CB 0.275 30.443 30.300 -0.220 0.000 0.966 62 R HN 0.536 nan 8.270 nan 0.000 0.432 63 E N 2.610 122.789 120.200 -0.036 0.000 2.259 63 E HA 0.107 4.459 4.350 0.004 0.000 0.281 63 E C -0.545 176.068 176.600 0.021 0.000 1.037 63 E CA 0.042 56.514 56.400 0.119 0.000 0.854 63 E CB 1.330 31.028 29.700 -0.002 0.000 1.051 63 E HN 0.697 nan 8.360 nan 0.000 0.409 64 T N -0.666 113.913 114.554 0.041 0.000 2.863 64 T HA 0.374 4.727 4.350 0.004 0.000 0.285 64 T C 0.382 175.051 174.700 -0.051 0.000 1.009 64 T CA -0.815 61.285 62.100 0.001 0.000 0.989 64 T CB 0.842 69.744 68.868 0.057 0.000 1.004 64 T HN 0.354 nan 8.240 nan 0.000 0.455 65 c N 3.420 121.920 118.600 -0.166 0.000 2.656 65 c HA 0.437 5.009 4.570 0.004 0.000 0.391 65 c C -1.623 172.477 174.090 0.015 0.000 1.300 65 c CA -0.593 55.546 56.329 -0.316 0.000 2.302 65 c CB -0.447 41.392 42.510 -1.119 0.000 2.655 65 c HN 0.744 nan 8.230 nan 0.000 0.656 66 P HA 0.053 nan 4.420 nan 0.000 0.269 66 P C -0.848 176.738 177.300 0.476 0.000 1.215 66 P CA -0.141 63.133 63.100 0.289 0.000 0.780 66 P CB 0.184 32.031 31.700 0.244 0.000 0.898 67 Y N 2.951 123.390 120.300 0.231 0.000 2.544 67 Y HA 0.213 4.765 4.550 0.004 0.000 0.330 67 Y C -0.244 175.739 175.900 0.138 0.000 1.136 67 Y CA -0.018 58.193 58.100 0.185 0.000 1.417 67 Y CB -0.199 38.325 38.460 0.106 0.000 1.229 67 Y HN 0.173 nan 8.280 nan 0.000 0.532 68 I N 8.465 128.754 120.570 -0.468 0.000 2.315 68 I HA 0.305 4.478 4.170 0.004 0.000 0.291 68 I C 0.010 175.596 176.117 -0.884 0.000 1.006 68 I CA -0.809 60.166 61.300 -0.542 0.000 1.265 68 I CB 0.801 38.573 38.000 -0.380 0.000 1.387 68 I HN 0.631 nan 8.210 nan 0.000 0.475 69 R N 3.922 123.999 120.500 -0.706 0.000 2.641 69 R HA 0.241 4.584 4.340 0.004 0.000 0.269 69 R C -0.860 175.315 176.300 -0.208 0.000 1.074 69 R CA -0.789 55.041 56.100 -0.450 0.000 1.133 69 R CB 0.542 30.727 30.300 -0.191 0.000 1.029 69 R HN 0.378 nan 8.270 nan 0.000 0.488 70 D N 3.312 123.647 120.400 -0.108 0.000 2.450 70 D HA 0.114 4.756 4.640 0.004 0.000 0.247 70 D C -1.947 174.320 176.300 -0.055 0.000 1.162 70 D CA -1.007 52.955 54.000 -0.064 0.000 0.879 70 D CB 0.733 41.506 40.800 -0.045 0.000 1.163 70 D HN 0.384 nan 8.370 nan 0.000 0.472 71 P HA 0.071 nan 4.420 nan 0.000 0.272 71 P C -0.065 177.169 177.300 -0.111 0.000 1.223 71 P CA -0.746 62.311 63.100 -0.070 0.000 0.784 71 P CB 0.529 32.191 31.700 -0.064 0.000 0.923 72 L N 3.396 124.540 121.223 -0.132 0.000 2.660 72 L HA -0.058 4.285 4.340 0.004 0.000 0.272 72 L C 0.113 176.814 176.870 -0.281 0.000 1.194 72 L CA 0.878 55.617 54.840 -0.169 0.000 0.945 72 L CB -1.519 40.455 42.059 -0.141 0.000 1.212 72 L HN 0.459 nan 8.230 nan 0.000 0.490 73 N N 1.927 120.420 118.700 -0.345 0.000 2.754 73 N HA -0.147 4.595 4.740 0.004 0.000 0.248 73 N C -0.115 175.146 175.510 -0.415 0.000 1.093 73 N CA 0.848 53.554 53.050 -0.574 0.000 0.699 73 N CB -1.338 36.331 38.487 -1.363 0.000 1.016 73 N HN 0.961 nan 8.380 nan 0.000 0.552 74 G N -0.807 107.862 108.800 -0.219 0.000 2.619 74 G HA2 0.695 4.657 3.960 0.004 0.000 0.305 74 G HA3 0.695 4.657 3.960 0.004 0.000 0.305 74 G C -1.962 172.898 174.900 -0.067 0.000 1.330 74 G CA -0.555 44.476 45.100 -0.114 0.000 0.789 74 G HN 0.282 nan 8.290 nan 0.000 0.487 75 Q N -1.489 118.295 119.800 -0.028 0.000 2.418 75 Q HA 0.720 5.063 4.340 0.004 0.000 0.282 75 Q C -1.320 174.613 176.000 -0.112 0.000 1.044 75 Q CA -1.169 54.601 55.803 -0.055 0.000 0.813 75 Q CB 2.320 31.020 28.738 -0.063 0.000 1.428 75 Q HN 1.264 nan 8.270 nan 0.000 0.402 76 A N 1.874 124.555 122.820 -0.232 0.000 2.273 76 A HA 0.620 4.942 4.320 0.004 0.000 0.315 76 A C -0.834 176.521 177.584 -0.381 0.000 1.256 76 A CA -0.630 51.065 52.037 -0.571 0.000 0.851 76 A CB 1.088 19.731 19.000 -0.594 0.000 1.172 76 A HN 0.451 nan 8.150 nan 0.000 0.508 77 V N 5.303 124.991 119.914 -0.376 0.000 2.350 77 V HA 0.352 4.474 4.120 0.004 0.000 0.285 77 V C -2.480 173.517 176.094 -0.162 0.000 1.014 77 V CA -1.693 60.486 62.300 -0.202 0.000 0.831 77 V CB 1.537 33.275 31.823 -0.142 0.000 1.000 77 V HN 0.775 nan 8.190 nan 0.000 0.433 78 P HA 0.257 nan 4.420 nan 0.000 0.280 78 P C 0.693 177.964 177.300 -0.047 0.000 1.300 78 P CA -0.130 62.956 63.100 -0.023 0.000 0.785 78 P CB 1.362 33.089 31.700 0.045 0.000 0.874 79 A N 4.376 127.179 122.820 -0.028 0.000 1.908 79 A HA -0.197 4.125 4.320 0.004 0.000 0.218 79 A C 0.859 178.345 177.584 -0.164 0.000 1.181 79 A CA 1.486 53.451 52.037 -0.120 0.000 0.627 79 A CB -1.092 17.858 19.000 -0.084 0.000 0.818 79 A HN 0.565 nan 8.150 nan 0.000 0.445 86 G N 2.684 110.840 108.800 -1.074 0.000 2.160 86 G HA2 -0.244 3.719 3.960 0.004 0.000 0.251 86 G HA3 -0.244 3.719 3.960 0.004 0.000 0.251 86 G C -0.911 173.895 174.900 -0.156 0.000 1.008 86 G CA 0.450 45.065 45.100 -0.808 0.000 0.724 86 G HN 0.793 nan 8.290 nan 0.000 0.514 87 Y N -0.234 119.993 120.300 -0.123 0.000 2.528 87 Y HA 0.673 5.225 4.550 0.003 0.000 0.335 87 Y C 0.769 176.767 175.900 0.163 0.000 1.093 87 Y CA -1.728 56.391 58.100 0.031 0.000 1.134 87 Y CB 1.181 39.669 38.460 0.046 0.000 1.253 87 Y HN 0.300 nan 8.280 nan 0.000 0.478 88 Q N 1.054 121.053 119.800 0.331 0.000 2.215 88 Q HA 0.597 4.940 4.340 0.004 0.000 0.256 88 Q C -1.145 174.969 176.000 0.190 0.000 0.972 88 Q CA -1.074 54.860 55.803 0.219 0.000 0.889 88 Q CB 2.082 30.896 28.738 0.127 0.000 1.281 88 Q HN 0.506 nan 8.270 nan 0.000 0.456 89 M N 1.560 121.144 119.600 -0.027 0.000 2.067 89 M HA 0.306 4.788 4.480 0.004 0.000 0.286 89 M C -1.999 174.053 176.300 -0.413 0.000 0.922 89 M CA -0.243 54.897 55.300 -0.268 0.000 0.937 89 M CB 0.947 33.166 32.600 -0.636 0.000 1.550 89 M HN 0.558 nan 8.290 nan 0.000 0.433 90 H N 3.888 122.726 119.070 -0.387 0.000 2.548 90 H HA 0.556 5.115 4.556 0.004 0.000 0.331 90 H C -1.377 173.682 175.328 -0.450 0.000 1.093 90 H CA 0.532 56.414 56.048 -0.276 0.000 1.367 90 H CB 0.695 30.361 29.762 -0.160 0.000 1.455 90 H HN 0.541 nan 8.280 nan 0.000 0.519 91 F N 3.081 122.994 119.950 -0.061 0.000 2.449 91 F HA 0.414 4.943 4.527 0.004 0.000 0.342 91 F C -0.529 175.243 175.800 -0.047 0.000 1.127 91 F CA -0.692 57.256 58.000 -0.085 0.000 0.975 91 F CB 0.770 39.686 39.000 -0.140 0.000 1.146 91 F HN 0.283 nan 8.300 nan 0.000 0.444 92 I N 2.887 123.511 120.570 0.089 0.000 2.436 92 I HA 0.389 4.561 4.170 0.004 0.000 0.289 92 I C -0.640 175.494 176.117 0.029 0.000 1.010 92 I CA -0.318 61.012 61.300 0.050 0.000 1.098 92 I CB 1.454 39.465 38.000 0.018 0.000 1.266 92 I HN 0.497 nan 8.210 nan 0.000 0.434 93 c N 4.282 122.898 118.600 0.026 0.000 2.459 93 c HA 0.361 4.934 4.570 0.004 0.000 0.374 93 c C 0.769 174.864 174.090 0.009 0.000 1.241 93 c CA -0.636 55.694 56.329 0.002 0.000 2.352 93 c CB -0.081 42.445 42.510 0.026 0.000 2.490 93 c HN 0.689 nan 8.230 nan 0.000 0.583 94 N N 1.654 120.342 118.700 -0.020 0.000 2.371 94 N HA 0.072 4.815 4.740 0.004 0.000 0.243 94 N C 0.014 175.574 175.510 0.083 0.000 1.287 94 N CA -0.118 52.940 53.050 0.014 0.000 0.911 94 N CB 0.273 38.733 38.487 -0.044 0.000 1.142 94 N HN 0.569 nan 8.380 nan 0.000 0.451 95 E N 0.436 120.659 120.200 0.038 0.000 2.498 95 E HA 0.144 4.497 4.350 0.004 0.000 0.252 95 E C 0.788 177.178 176.600 -0.349 0.000 1.025 95 E CA 0.470 56.831 56.400 -0.066 0.000 0.938 95 E CB -0.305 29.423 29.700 0.047 0.000 0.947 95 E HN 0.797 nan 8.360 nan 0.000 0.478 96 G N 3.301 111.610 108.800 -0.818 0.000 2.131 96 G HA2 -0.252 3.710 3.960 0.004 0.000 0.201 96 G HA3 -0.252 3.710 3.960 0.004 0.000 0.201 96 G C -0.554 173.848 174.900 -0.831 0.000 1.000 96 G CA -0.347 43.887 45.100 -1.443 0.000 0.680 96 G HN 0.423 nan 8.290 nan 0.000 0.514 97 Y N -0.406 119.737 120.300 -0.262 0.000 2.457 97 Y HA 0.613 5.166 4.550 0.004 0.000 0.343 97 Y C 0.101 175.987 175.900 -0.023 0.000 0.994 97 Y CA -1.419 56.608 58.100 -0.121 0.000 1.031 97 Y CB 1.613 39.987 38.460 -0.142 0.000 1.246 97 Y HN 0.390 nan 8.280 nan 0.000 0.449 98 Y N 1.209 121.531 120.300 0.036 0.000 2.409 98 Y HA 0.756 5.308 4.550 0.004 0.000 0.339 98 Y C -1.254 174.655 175.900 0.014 0.000 1.033 98 Y CA -1.609 56.494 58.100 0.006 0.000 1.094 98 Y CB 1.046 39.492 38.460 -0.025 0.000 1.210 98 Y HN 0.606 nan 8.280 nan 0.000 0.456 99 L N 4.952 126.202 121.223 0.046 0.000 2.380 99 L HA 0.456 4.798 4.340 0.004 0.000 0.273 99 L C -0.899 175.951 176.870 -0.034 0.000 1.138 99 L CA -0.080 54.735 54.840 -0.042 0.000 0.832 99 L CB 0.369 42.427 42.059 -0.001 0.000 1.124 99 L HN 0.750 nan 8.230 nan 0.000 0.454 100 I N 5.783 126.282 120.570 -0.118 0.000 2.466 100 I HA 0.658 4.830 4.170 0.004 0.000 0.279 100 I C 0.389 176.436 176.117 -0.116 0.000 1.033 100 I CA -0.106 61.144 61.300 -0.083 0.000 1.123 100 I CB 1.040 38.978 38.000 -0.102 0.000 1.237 100 I HN 0.827 nan 8.210 nan 0.000 0.460 101 G N 5.203 113.946 108.800 -0.094 0.000 2.292 101 G HA2 -0.008 3.955 3.960 0.004 0.000 0.194 101 G HA3 -0.008 3.955 3.960 0.004 0.000 0.194 101 G C -1.451 173.379 174.900 -0.117 0.000 1.329 101 G CA -0.774 44.250 45.100 -0.127 0.000 1.100 101 G HN 0.334 nan 8.290 nan 0.000 0.470 102 E N 0.635 120.731 120.200 -0.173 0.000 2.174 102 E HA 0.403 4.756 4.350 0.004 0.000 0.282 102 E C 0.878 177.393 176.600 -0.143 0.000 0.992 102 E CA -0.461 55.860 56.400 -0.132 0.000 0.803 102 E CB 2.053 31.684 29.700 -0.115 0.000 1.090 102 E HN 0.639 nan 8.360 nan 0.000 0.396 103 E N 3.155 123.317 120.200 -0.064 0.000 2.047 103 E HA -0.074 4.279 4.350 0.004 0.000 0.191 103 E C 0.031 176.606 176.600 -0.043 0.000 0.987 103 E CA 1.189 57.578 56.400 -0.018 0.000 0.799 103 E CB 0.208 29.904 29.700 -0.007 0.000 0.752 103 E HN 0.511 nan 8.360 nan 0.000 0.449 104 I N 1.285 121.743 120.570 -0.187 0.000 2.436 104 I HA 0.287 4.459 4.170 0.004 0.000 0.289 104 I C -0.789 175.060 176.117 -0.446 0.000 1.010 104 I CA -0.662 60.374 61.300 -0.440 0.000 1.098 104 I CB 1.948 39.538 38.000 -0.682 0.000 1.266 104 I HN -0.034 nan 8.210 nan 0.000 0.434 105 L N 6.248 127.271 121.223 -0.333 0.000 2.317 105 L HA 0.493 4.835 4.340 0.004 0.000 0.281 105 L C -1.189 175.641 176.870 -0.066 0.000 1.024 105 L CA -0.727 54.020 54.840 -0.157 0.000 0.810 105 L CB 1.231 43.254 42.059 -0.059 0.000 1.240 105 L HN 0.445 nan 8.230 nan 0.000 0.427 106 Y N 1.338 121.863 120.300 0.375 0.000 2.341 106 Y HA 0.223 4.775 4.550 0.004 0.000 0.337 106 Y C 0.318 176.392 175.900 0.290 0.000 1.014 106 Y CA -0.538 57.752 58.100 0.317 0.000 1.111 106 Y CB 1.499 40.044 38.460 0.141 0.000 1.194 106 Y HN 0.466 nan 8.280 nan 0.000 0.462 107 c N 5.223 123.908 118.600 0.142 0.000 2.383 107 c HA 0.315 4.888 4.570 0.004 0.000 0.350 107 c C 0.049 174.082 174.090 -0.094 0.000 1.173 107 c CA -0.295 55.821 56.329 -0.355 0.000 1.645 107 c CB -2.041 40.090 42.510 -0.631 0.000 2.221 107 c HN 0.855 nan 8.230 nan 0.000 0.528 108 E N 3.057 123.257 120.200 -0.000 0.000 2.222 108 E HA 0.525 4.878 4.350 0.004 0.000 0.267 108 E C -1.159 175.531 176.600 0.149 0.000 0.963 108 E CA -0.751 55.722 56.400 0.122 0.000 0.837 108 E CB 1.697 31.462 29.700 0.107 0.000 1.183 108 E HN 0.557 nan 8.360 nan 0.000 0.403 109 L N 2.111 123.459 121.223 0.207 0.000 2.316 109 L HA 0.303 4.646 4.340 0.004 0.000 0.280 109 L C -1.131 175.750 176.870 0.018 0.000 1.006 109 L CA -0.056 54.807 54.840 0.038 0.000 0.836 109 L CB 0.509 42.469 42.059 -0.165 0.000 1.221 109 L HN 0.308 nan 8.230 nan 0.000 0.418 110 K N 3.998 124.397 120.400 -0.001 0.000 2.521 110 K HA 0.564 4.886 4.320 0.004 0.000 0.248 110 K C 0.360 176.951 176.600 -0.015 0.000 0.978 110 K CA -0.260 56.028 56.287 0.002 0.000 0.947 110 K CB 1.521 34.031 32.500 0.016 0.000 1.165 110 K HN 0.757 nan 8.250 nan 0.000 0.445 111 G N 2.107 110.895 108.800 -0.019 0.000 2.272 111 G HA2 -0.306 3.656 3.960 0.004 0.000 0.280 111 G HA3 -0.306 3.656 3.960 0.004 0.000 0.280 111 G C 0.185 175.062 174.900 -0.037 0.000 1.067 111 G CA 0.356 45.442 45.100 -0.023 0.000 0.902 111 G HN 0.588 nan 8.290 nan 0.000 0.500 112 S N -3.613 112.054 115.700 -0.055 0.000 3.521 112 S HA -0.222 4.250 4.470 0.004 0.000 0.328 112 S C 0.542 175.093 174.600 -0.080 0.000 1.165 112 S CA 1.017 59.173 58.200 -0.074 0.000 0.941 112 S CB -1.243 61.927 63.200 -0.050 0.000 0.951 112 S HN 1.675 nan 8.310 nan 0.000 0.539 113 V N 0.885 120.755 119.914 -0.073 0.000 2.444 113 V HA 0.738 4.861 4.120 0.004 0.000 0.294 113 V C 0.335 176.386 176.094 -0.072 0.000 1.022 113 V CA -0.452 61.806 62.300 -0.071 0.000 0.850 113 V CB 1.649 33.443 31.823 -0.049 0.000 0.992 113 V HN 0.518 nan 8.190 nan 0.000 0.426 114 A N 6.452 129.218 122.820 -0.089 0.000 2.395 114 A HA 0.708 5.031 4.320 0.004 0.000 0.286 114 A C -0.497 177.011 177.584 -0.127 0.000 1.193 114 A CA 0.172 52.148 52.037 -0.102 0.000 0.852 114 A CB -0.183 18.751 19.000 -0.111 0.000 1.118 114 A HN 0.860 nan 8.150 nan 0.000 0.524 115 I N 1.714 122.211 120.570 -0.123 0.000 2.686 115 I HA 0.527 4.700 4.170 0.004 0.000 0.295 115 I C -0.967 175.093 176.117 -0.094 0.000 1.114 115 I CA -1.120 60.127 61.300 -0.089 0.000 1.038 115 I CB 1.457 39.463 38.000 0.010 0.000 1.238 115 I HN 0.820 nan 8.210 nan 0.000 0.420 116 W N 4.580 125.926 121.300 0.076 0.000 2.150 116 W HA 0.143 4.805 4.660 0.004 0.000 0.341 116 W C 1.781 178.348 176.519 0.080 0.000 1.276 116 W CA 0.154 57.549 57.345 0.083 0.000 1.238 116 W CB 0.739 30.240 29.460 0.069 0.000 1.128 116 W HN 0.637 nan 8.180 nan 0.000 0.581 117 S N 0.983 116.916 115.700 0.388 0.000 2.400 117 S HA 0.099 4.572 4.470 0.004 0.000 0.232 117 S C 0.773 175.483 174.600 0.184 0.000 1.025 117 S CA 0.806 59.163 58.200 0.261 0.000 0.993 117 S CB -0.407 62.987 63.200 0.322 0.000 0.808 117 S HN 0.695 nan 8.310 nan 0.000 0.478 118 G N -0.303 108.600 108.800 0.173 0.000 2.606 118 G HA2 0.503 4.466 3.960 0.004 0.000 0.300 118 G HA3 0.503 4.466 3.960 0.004 0.000 0.300 118 G C -1.718 173.197 174.900 0.025 0.000 1.360 118 G CA -1.108 44.039 45.100 0.077 0.000 0.783 118 G HN 0.139 nan 8.290 nan 0.000 0.484 119 K N 0.741 121.118 120.400 -0.039 0.000 2.295 119 K HA 0.360 4.682 4.320 0.004 0.000 0.270 119 K C -2.158 174.304 176.600 -0.229 0.000 1.011 119 K CA -0.982 55.246 56.287 -0.098 0.000 0.953 119 K CB 0.893 33.342 32.500 -0.086 0.000 0.956 119 K HN 0.164 nan 8.250 nan 0.000 0.477 120 P HA 0.111 nan 4.420 nan 0.000 0.271 120 P C -2.395 174.571 177.300 -0.557 0.000 1.218 120 P CA -1.046 61.698 63.100 -0.594 0.000 0.780 120 P CB 0.028 31.469 31.700 -0.432 0.000 0.901 121 P HA 0.234 nan 4.420 nan 0.000 0.275 121 P C -0.665 176.437 177.300 -0.330 0.000 1.266 121 P CA 0.057 62.882 63.100 -0.458 0.000 0.793 121 P CB 0.636 32.062 31.700 -0.456 0.000 1.074 122 I N 0.255 120.683 120.570 -0.237 0.000 2.433 122 I HA 0.173 4.346 4.170 0.004 0.000 0.292 122 I C -0.041 175.953 176.117 -0.204 0.000 1.001 122 I CA -0.826 60.356 61.300 -0.196 0.000 1.119 122 I CB 1.123 39.025 38.000 -0.164 0.000 1.289 122 I HN 0.277 nan 8.210 nan 0.000 0.438 123 c N 5.087 123.574 118.600 -0.188 0.000 2.227 123 c HA 0.350 4.922 4.570 0.004 0.000 0.333 123 c C 0.797 174.808 174.090 -0.132 0.000 1.145 123 c CA -0.460 55.764 56.329 -0.176 0.000 1.643 123 c CB -0.605 41.797 42.510 -0.181 0.000 2.185 123 c HN 0.649 nan 8.230 nan 0.000 0.497 124 E N 2.317 122.334 120.200 -0.305 0.000 2.277 124 E HA 0.241 4.594 4.350 0.004 0.000 0.274 124 E C 0.018 176.542 176.600 -0.128 0.000 1.022 124 E CA -0.299 55.920 56.400 -0.303 0.000 0.853 124 E CB 0.606 29.916 29.700 -0.650 0.000 1.086 124 E HN 0.508 nan 8.360 nan 0.000 0.397 125 K N 2.279 122.676 120.400 -0.006 0.000 2.412 125 K HA 0.114 4.436 4.320 0.004 0.000 0.281 125 K C -0.823 175.768 176.600 -0.016 0.000 1.027 125 K CA -0.347 55.798 56.287 -0.237 0.000 0.989 125 K CB 0.520 32.915 32.500 -0.174 0.000 0.935 125 K HN 0.340 nan 8.250 nan 0.000 0.475 126 V N 6.660 126.503 119.914 -0.119 0.000 2.479 126 V HA 0.087 4.209 4.120 0.004 0.000 0.281 126 V C 0.113 176.190 176.094 -0.027 0.000 1.031 126 V CA 0.030 62.333 62.300 0.005 0.000 1.038 126 V CB 0.259 32.034 31.823 -0.079 0.000 0.981 126 V HN 0.581 nan 8.190 nan 0.000 0.478 127 L N 5.319 126.525 121.223 -0.027 0.000 2.362 127 L HA 0.549 4.892 4.340 0.004 0.000 0.275 127 L C -0.459 176.368 176.870 -0.071 0.000 0.998 127 L CA -0.244 54.578 54.840 -0.031 0.000 0.820 127 L CB 1.938 44.001 42.059 0.007 0.000 1.270 127 L HN 0.563 nan 8.230 nan 0.000 0.415 128 c N 0.817 119.374 118.600 -0.073 0.000 2.366 128 c HA 0.658 5.230 4.570 0.004 0.000 0.345 128 c C 0.922 175.105 174.090 0.154 0.000 1.209 128 c CA -0.600 55.665 56.329 -0.106 0.000 2.050 128 c CB 1.469 43.652 42.510 -0.545 0.000 2.359 128 c HN 0.860 nan 8.230 nan 0.000 0.527 129 T N 0.929 115.618 114.554 0.225 0.000 2.849 129 T HA 0.400 4.752 4.350 0.004 0.000 0.284 129 T C -2.740 172.263 174.700 0.505 0.000 1.004 129 T CA -1.271 61.010 62.100 0.302 0.000 1.021 129 T CB 0.222 69.208 68.868 0.196 0.000 1.013 129 T HN 0.429 nan 8.240 nan 0.000 0.527 130 P HA 0.192 nan 4.420 nan 0.000 0.267 130 P C -2.175 175.104 177.300 -0.036 0.000 1.200 130 P CA -0.948 62.350 63.100 0.330 0.000 0.772 130 P CB -0.492 31.379 31.700 0.285 0.000 0.855 131 P HA 0.213 nan 4.420 nan 0.000 0.272 131 P C -2.490 174.543 177.300 -0.445 0.000 1.240 131 P CA -1.419 61.069 63.100 -1.020 0.000 0.791 131 P CB -0.909 29.798 31.700 -1.656 0.000 0.978 132 P HA 0.152 nan 4.420 nan 0.000 0.268 132 P C -0.128 177.188 177.300 0.027 0.000 1.205 132 P CA 0.112 63.142 63.100 -0.116 0.000 0.771 132 P CB 0.308 31.926 31.700 -0.138 0.000 0.858 133 K N 3.707 124.139 120.400 0.052 0.000 2.312 133 K HA 0.290 4.613 4.320 0.004 0.000 0.287 133 K C 0.043 176.668 176.600 0.042 0.000 1.062 133 K CA -0.515 55.829 56.287 0.095 0.000 0.934 133 K CB -0.093 32.436 32.500 0.049 0.000 1.027 133 K HN 0.444 nan 8.250 nan 0.000 0.478 134 I N 0.557 121.168 120.570 0.068 0.000 2.577 134 I HA 0.394 4.567 4.170 0.004 0.000 0.305 134 I C -0.542 175.541 176.117 -0.058 0.000 0.986 134 I CA -0.976 60.311 61.300 -0.023 0.000 1.189 134 I CB 1.464 39.420 38.000 -0.074 0.000 1.355 134 I HN 0.317 nan 8.210 nan 0.000 0.476 135 K N 3.475 123.817 120.400 -0.097 0.000 2.322 135 K HA 0.240 4.562 4.320 0.004 0.000 0.283 135 K C -0.158 176.307 176.600 -0.226 0.000 1.042 135 K CA 0.129 56.339 56.287 -0.128 0.000 0.958 135 K CB 0.184 32.621 32.500 -0.105 0.000 0.984 135 K HN 0.824 nan 8.250 nan 0.000 0.473 136 N N -0.176 118.350 118.700 -0.289 0.000 2.741 136 N HA -0.199 4.544 4.740 0.004 0.000 0.251 136 N C -0.452 174.776 175.510 -0.470 0.000 1.112 136 N CA 0.887 53.610 53.050 -0.546 0.000 0.750 136 N CB -0.729 37.073 38.487 -1.143 0.000 1.119 136 N HN 0.780 nan 8.380 nan 0.000 0.561 137 G N -0.848 107.813 108.800 -0.231 0.000 2.720 137 G HA2 0.654 4.617 3.960 0.004 0.000 0.295 137 G HA3 0.654 4.617 3.960 0.004 0.000 0.295 137 G C -1.363 173.518 174.900 -0.030 0.000 1.437 137 G CA -0.772 44.261 45.100 -0.111 0.000 0.886 137 G HN 0.056 nan 8.290 nan 0.000 0.509 138 K N -0.291 120.092 120.400 -0.029 0.000 2.443 138 K HA 0.597 4.919 4.320 0.004 0.000 0.251 138 K C -0.882 175.612 176.600 -0.178 0.000 0.972 138 K CA -0.975 55.234 56.287 -0.131 0.000 0.833 138 K CB 2.253 34.644 32.500 -0.183 0.000 1.317 138 K HN 0.884 nan 8.250 nan 0.000 0.441 139 H N -2.333 116.532 119.070 -0.342 0.000 2.651 139 H HA 0.452 5.010 4.556 0.004 0.000 0.353 139 H C -0.300 174.866 175.328 -0.270 0.000 1.178 139 H CA -0.986 54.728 56.048 -0.556 0.000 1.224 139 H CB 0.874 29.881 29.762 -1.258 0.000 1.702 139 H HN 0.562 nan 8.280 nan 0.000 0.550 140 T N -1.926 112.618 114.554 -0.017 0.000 2.766 140 T HA 0.177 4.529 4.350 0.004 0.000 0.295 140 T C -0.052 174.821 174.700 0.289 0.000 1.024 140 T CA -0.371 61.754 62.100 0.041 0.000 1.018 140 T CB -0.164 68.739 68.868 0.058 0.000 1.002 140 T HN 0.687 nan 8.240 nan 0.000 0.532 141 F N -0.538 119.491 119.950 0.131 0.000 3.074 141 F HA -0.197 4.332 4.527 0.004 0.000 0.287 141 F C 0.985 176.949 175.800 0.274 0.000 0.932 141 F CA 0.249 58.383 58.000 0.223 0.000 0.995 141 F CB -2.555 36.680 39.000 0.392 0.000 0.966 141 F HN 0.646 nan 8.300 nan 0.000 0.721 142 S N -0.094 115.718 115.700 0.187 0.000 2.584 142 S HA 0.303 4.776 4.470 0.004 0.000 0.270 142 S C 1.137 175.804 174.600 0.112 0.000 1.346 142 S CA 0.141 58.400 58.200 0.098 0.000 1.018 142 S CB 1.114 64.251 63.200 -0.105 0.000 0.899 142 S HN 0.483 nan 8.310 nan 0.000 0.542 143 E N -1.598 118.663 120.200 0.100 0.000 3.870 143 E HA -0.166 4.186 4.350 0.004 0.000 0.329 143 E C -0.401 176.238 176.600 0.066 0.000 0.702 143 E CA 0.930 57.371 56.400 0.068 0.000 1.174 143 E CB -1.671 28.044 29.700 0.025 0.000 1.619 143 E HN 0.347 nan 8.360 nan 0.000 0.441 144 V N 1.313 121.278 119.914 0.085 0.000 2.470 144 V HA 0.019 4.141 4.120 0.004 0.000 0.276 144 V C 1.521 177.566 176.094 -0.082 0.000 1.040 144 V CA 0.684 62.932 62.300 -0.087 0.000 1.008 144 V CB 1.286 32.930 31.823 -0.299 0.000 0.990 144 V HN 0.171 nan 8.190 nan 0.000 0.477 145 E N 3.155 123.308 120.200 -0.079 0.000 2.051 145 E HA -0.001 4.351 4.350 0.004 0.000 0.189 145 E C 0.151 176.755 176.600 0.007 0.000 0.979 145 E CA 0.705 57.109 56.400 0.005 0.000 0.803 145 E CB 0.215 29.919 29.700 0.008 0.000 0.761 145 E HN 0.590 nan 8.360 nan 0.000 0.451 146 V N 1.129 120.969 119.914 -0.124 0.000 2.495 146 V HA 0.341 4.463 4.120 0.004 0.000 0.298 146 V C -0.916 175.035 176.094 -0.239 0.000 1.031 146 V CA -0.663 61.596 62.300 -0.068 0.000 0.871 146 V CB 1.109 32.911 31.823 -0.035 0.000 0.988 146 V HN 0.013 nan 8.190 nan 0.000 0.432 147 F N 3.011 122.981 119.950 0.034 0.000 2.449 147 F HA 0.486 5.016 4.527 0.004 0.000 0.342 147 F C 0.772 176.512 175.800 -0.100 0.000 1.127 147 F CA -0.636 57.355 58.000 -0.015 0.000 0.975 147 F CB 1.556 40.598 39.000 0.070 0.000 1.146 147 F HN 0.678 nan 8.300 nan 0.000 0.444 148 E N 1.973 122.201 120.200 0.048 0.000 2.622 148 E HA 0.164 4.516 4.350 0.004 0.000 0.255 148 E C -0.968 175.628 176.600 -0.006 0.000 1.313 148 E CA -0.767 55.635 56.400 0.003 0.000 1.011 148 E CB 0.593 30.287 29.700 -0.010 0.000 1.173 148 E HN 0.549 nan 8.360 nan 0.000 0.601 149 Y N 0.428 120.648 120.300 -0.133 0.000 2.610 149 Y HA 0.027 4.580 4.550 0.004 0.000 0.332 149 Y C 0.838 176.684 175.900 -0.090 0.000 1.201 149 Y CA 0.790 58.810 58.100 -0.133 0.000 1.465 149 Y CB 0.098 38.464 38.460 -0.157 0.000 1.283 149 Y HN 0.687 nan 8.280 nan 0.000 0.563 150 L N 2.169 123.020 121.223 -0.620 0.000 5.081 150 L HA -0.339 4.004 4.340 0.004 0.000 0.423 150 L C -0.543 176.203 176.870 -0.206 0.000 1.019 150 L CA 0.809 55.365 54.840 -0.473 0.000 1.223 150 L CB -1.187 40.594 42.059 -0.463 0.000 1.940 150 L HN 0.598 nan 8.230 nan 0.000 0.675 151 D N 1.257 121.579 120.400 -0.130 0.000 2.358 151 D HA 0.497 5.140 4.640 0.004 0.000 0.258 151 D C 0.495 176.815 176.300 0.034 0.000 1.223 151 D CA 1.011 54.978 54.000 -0.055 0.000 0.886 151 D CB 0.940 41.758 40.800 0.031 0.000 1.120 151 D HN 0.311 nan 8.370 nan 0.000 0.482 152 A N 2.189 125.034 122.820 0.041 0.000 2.324 152 A HA 0.674 4.996 4.320 0.004 0.000 0.330 152 A C -0.247 177.414 177.584 0.128 0.000 1.165 152 A CA -0.722 51.405 52.037 0.150 0.000 0.813 152 A CB 1.069 20.160 19.000 0.151 0.000 1.197 152 A HN 0.423 nan 8.150 nan 0.000 0.484 153 V N -0.320 119.661 119.914 0.112 0.000 2.628 153 V HA 0.845 4.968 4.120 0.004 0.000 0.306 153 V C -0.313 175.801 176.094 0.034 0.000 1.045 153 V CA -0.398 61.928 62.300 0.042 0.000 0.905 153 V CB 1.426 33.091 31.823 -0.264 0.000 0.997 153 V HN 0.742 nan 8.190 nan 0.000 0.436 154 T N 4.485 119.069 114.554 0.050 0.000 2.772 154 T HA 0.570 4.922 4.350 0.004 0.000 0.288 154 T C -0.799 173.907 174.700 0.010 0.000 0.994 154 T CA 0.001 62.144 62.100 0.072 0.000 0.951 154 T CB 0.499 69.424 68.868 0.096 0.000 0.933 154 T HN 0.607 nan 8.240 nan 0.000 0.447 155 Y N 2.296 122.617 120.300 0.034 0.000 2.309 155 Y HA 0.441 4.993 4.550 0.004 0.000 0.327 155 Y C 1.119 177.022 175.900 0.005 0.000 1.172 155 Y CA -0.191 57.922 58.100 0.022 0.000 1.280 155 Y CB 1.010 39.461 38.460 -0.016 0.000 1.234 155 Y HN 0.674 nan 8.280 nan 0.000 0.512 156 S N 1.240 117.017 115.700 0.129 0.000 2.575 156 S HA 0.507 4.979 4.470 0.004 0.000 0.278 156 S C -0.983 173.637 174.600 0.033 0.000 1.139 156 S CA -1.081 57.158 58.200 0.065 0.000 0.954 156 S CB 0.272 63.489 63.200 0.029 0.000 1.054 156 S HN 0.663 nan 8.310 nan 0.000 0.483 157 c N 2.912 121.526 118.600 0.023 0.000 2.689 157 c HA 0.353 4.925 4.570 0.004 0.000 0.409 157 c C 0.819 174.911 174.090 0.004 0.000 1.293 157 c CA -0.142 56.177 56.329 -0.017 0.000 2.136 157 c CB -0.663 41.866 42.510 0.032 0.000 2.719 157 c HN 0.835 nan 8.230 nan 0.000 0.644 158 D N 2.311 122.681 120.400 -0.050 0.000 2.368 158 D HA 0.241 4.884 4.640 0.004 0.000 0.240 158 D C -2.006 174.417 176.300 0.205 0.000 1.169 158 D CA -0.693 53.328 54.000 0.035 0.000 0.906 158 D CB -0.060 40.717 40.800 -0.040 0.000 1.187 158 D HN 0.352 nan 8.370 nan 0.000 0.435 159 P HA 0.137 nan 4.420 nan 0.000 0.269 159 P C -0.889 176.484 177.300 0.122 0.000 1.215 159 P CA -0.303 62.861 63.100 0.107 0.000 0.780 159 P CB 0.324 32.054 31.700 0.051 0.000 0.898 160 A N 4.605 127.425 122.820 0.001 0.000 2.592 160 A HA 0.001 4.323 4.320 0.004 0.000 0.250 160 A C -0.729 176.767 177.584 -0.146 0.000 1.017 160 A CA -0.245 51.707 52.037 -0.142 0.000 0.794 160 A CB -1.046 17.878 19.000 -0.127 0.000 0.917 160 A HN 0.502 nan 8.150 nan 0.000 0.515 161 P HA 0.071 nan 4.420 nan 0.000 0.225 161 P C 0.892 178.123 177.300 -0.114 0.000 1.156 161 P CA 1.697 64.698 63.100 -0.165 0.000 0.787 161 P CB 0.368 31.915 31.700 -0.256 0.000 0.802 162 G N 0.307 109.023 108.800 -0.140 0.000 3.111 162 G HA2 0.298 4.260 3.960 0.004 0.000 0.158 162 G HA3 0.298 4.260 3.960 0.004 0.000 0.158 162 G C -2.020 172.839 174.900 -0.069 0.000 1.161 162 G CA -0.237 44.814 45.100 -0.081 0.000 1.025 162 G HN -0.107 nan 8.290 nan 0.000 0.619 163 P HA 0.209 nan 4.420 nan 0.000 0.231 163 P C -0.636 176.670 177.300 0.009 0.000 1.168 163 P CA 0.770 63.865 63.100 -0.008 0.000 0.779 163 P CB 0.393 32.102 31.700 0.015 0.000 0.844 164 D N 1.525 121.910 120.400 -0.026 0.000 2.278 164 D HA 0.299 4.941 4.640 0.004 0.000 0.245 164 D C -2.439 173.710 176.300 -0.251 0.000 1.052 164 D CA -1.467 52.517 54.000 -0.026 0.000 0.834 164 D CB 2.432 43.310 40.800 0.131 0.000 1.194 164 D HN 0.136 nan 8.370 nan 0.000 0.481 165 P HA 0.309 nan 4.420 nan 0.000 0.280 165 P C -0.520 176.582 177.300 -0.330 0.000 1.272 165 P CA -0.586 62.298 63.100 -0.359 0.000 0.819 165 P CB 0.785 32.312 31.700 -0.288 0.000 1.122 166 F N -0.012 119.867 119.950 -0.117 0.000 2.504 166 F HA 0.130 4.659 4.527 0.004 0.000 0.369 166 F C 1.266 177.011 175.800 -0.091 0.000 1.082 166 F CA 0.452 58.400 58.000 -0.087 0.000 1.216 166 F CB 0.355 39.318 39.000 -0.061 0.000 1.108 166 F HN 0.086 nan 8.300 nan 0.000 0.554 167 S N 4.277 120.042 115.700 0.108 0.000 2.508 167 S HA 0.399 4.872 4.470 0.004 0.000 0.284 167 S C -0.689 173.913 174.600 0.002 0.000 1.192 167 S CA -0.623 57.611 58.200 0.057 0.000 1.070 167 S CB 1.237 64.483 63.200 0.077 0.000 1.004 167 S HN 0.438 nan 8.310 nan 0.000 0.493 168 L N 4.692 125.932 121.223 0.028 0.000 2.260 168 L HA 0.518 4.861 4.340 0.004 0.000 0.289 168 L C -1.260 175.573 176.870 -0.062 0.000 1.057 168 L CA 0.002 54.833 54.840 -0.015 0.000 0.811 168 L CB 0.142 42.223 42.059 0.037 0.000 1.184 168 L HN 0.516 nan 8.230 nan 0.000 0.429 169 I N 6.219 126.662 120.570 -0.212 0.000 2.328 169 I HA 0.779 4.951 4.170 0.004 0.000 0.287 169 I C 0.693 176.744 176.117 -0.110 0.000 1.012 169 I CA 0.173 61.297 61.300 -0.294 0.000 1.195 169 I CB 0.809 38.492 38.000 -0.529 0.000 1.350 169 I HN 0.795 nan 8.210 nan 0.000 0.464 170 G N 4.543 113.348 108.800 0.009 0.000 2.422 170 G HA2 -0.107 3.855 3.960 0.004 0.000 0.607 170 G HA3 -0.107 3.855 3.960 0.004 0.000 0.607 170 G C -0.802 174.106 174.900 0.014 0.000 1.270 170 G CA -0.996 44.104 45.100 -0.001 0.000 0.992 170 G HN 0.517 nan 8.290 nan 0.000 0.499 171 E N 0.387 120.585 120.200 -0.003 0.000 2.290 171 E HA 0.360 4.712 4.350 0.004 0.000 0.277 171 E C 1.680 178.291 176.600 0.017 0.000 1.035 171 E CA 0.335 56.747 56.400 0.020 0.000 0.873 171 E CB 0.927 30.641 29.700 0.024 0.000 1.029 171 E HN 0.688 nan 8.360 nan 0.000 0.419 172 S N 1.913 117.650 115.700 0.062 0.000 2.387 172 S HA -0.077 4.396 4.470 0.004 0.000 0.226 172 S C 0.964 175.666 174.600 0.170 0.000 1.026 172 S CA 0.497 58.764 58.200 0.111 0.000 0.972 172 S CB 0.125 63.390 63.200 0.108 0.000 0.814 172 S HN 0.352 nan 8.310 nan 0.000 0.477 173 T N 3.831 118.466 114.554 0.135 0.000 2.749 173 T HA 0.663 5.016 4.350 0.004 0.000 0.287 173 T C -0.266 174.528 174.700 0.156 0.000 0.970 173 T CA -0.607 61.586 62.100 0.155 0.000 0.980 173 T CB 0.854 69.808 68.868 0.143 0.000 0.924 173 T HN 0.493 nan 8.240 nan 0.000 0.456 174 I N 1.025 121.693 120.570 0.163 0.000 2.498 174 I HA 0.755 4.928 4.170 0.004 0.000 0.290 174 I C -0.846 175.437 176.117 0.276 0.000 1.032 174 I CA -1.554 59.823 61.300 0.128 0.000 1.073 174 I CB 1.395 39.425 38.000 0.050 0.000 1.251 174 I HN 0.612 nan 8.210 nan 0.000 0.426 175 Y N 3.323 123.742 120.300 0.198 0.000 2.509 175 Y HA 0.684 5.236 4.550 0.004 0.000 0.341 175 Y C -0.029 175.818 175.900 -0.089 0.000 1.038 175 Y CA -1.879 56.275 58.100 0.090 0.000 1.089 175 Y CB 0.864 39.281 38.460 -0.070 0.000 1.241 175 Y HN 0.859 nan 8.280 nan 0.000 0.468 176 c N 4.159 122.540 118.600 -0.366 0.000 2.540 176 c HA 0.712 5.285 4.570 0.004 0.000 0.377 176 c C 1.016 174.913 174.090 -0.321 0.000 1.274 176 c CA 0.481 56.340 56.329 -0.783 0.000 1.718 176 c CB -1.833 40.125 42.510 -0.919 0.000 2.391 176 c HN 1.095 nan 8.230 nan 0.000 0.565 177 G N 4.831 113.491 108.800 -0.234 0.000 2.606 177 G HA2 0.339 4.301 3.960 0.004 0.000 0.262 177 G HA3 0.339 4.301 3.960 0.004 0.000 0.262 177 G C -0.474 174.546 174.900 0.200 0.000 1.394 177 G CA -0.341 44.782 45.100 0.039 0.000 1.044 177 G HN 0.789 nan 8.290 nan 0.000 0.553 178 D N -0.426 120.117 120.400 0.239 0.000 2.357 178 D HA 0.067 4.710 4.640 0.004 0.000 0.242 178 D C 0.398 176.705 176.300 0.011 0.000 1.153 178 D CA 0.426 54.494 54.000 0.114 0.000 0.918 178 D CB 0.893 41.749 40.800 0.093 0.000 1.181 178 D HN 0.450 nan 8.370 nan 0.000 0.435 179 N N 0.223 118.908 118.700 -0.026 0.000 2.741 179 N HA -0.271 4.471 4.740 0.004 0.000 0.250 179 N C -0.064 175.373 175.510 -0.121 0.000 1.115 179 N CA 1.120 54.128 53.050 -0.069 0.000 0.724 179 N CB -0.988 37.477 38.487 -0.036 0.000 1.090 179 N HN 0.420 nan 8.380 nan 0.000 0.558 180 S N -2.426 113.185 115.700 -0.147 0.000 3.587 180 S HA -0.203 4.269 4.470 0.004 0.000 0.337 180 S C -0.271 174.221 174.600 -0.180 0.000 1.119 180 S CA 0.938 59.026 58.200 -0.187 0.000 0.976 180 S CB -1.324 61.750 63.200 -0.209 0.000 0.922 180 S HN 0.476 nan 8.310 nan 0.000 0.503 181 V N 1.567 121.384 119.914 -0.163 0.000 2.495 181 V HA 0.533 4.656 4.120 0.004 0.000 0.298 181 V C 0.310 176.301 176.094 -0.172 0.000 1.031 181 V CA -0.911 61.326 62.300 -0.105 0.000 0.871 181 V CB 1.365 33.164 31.823 -0.040 0.000 0.988 181 V HN 0.500 nan 8.190 nan 0.000 0.432 182 W N 3.197 124.425 121.300 -0.120 0.000 2.251 182 W HA 0.224 4.886 4.660 0.004 0.000 0.327 182 W C 1.935 178.307 176.519 -0.244 0.000 1.361 182 W CA 0.650 57.882 57.345 -0.188 0.000 1.234 182 W CB 0.644 29.996 29.460 -0.181 0.000 1.212 182 W HN 0.874 nan 8.180 nan 0.000 0.557 183 S N 2.520 118.084 115.700 -0.226 0.000 2.393 183 S HA -0.249 4.223 4.470 0.004 0.000 0.234 183 S C 0.778 175.257 174.600 -0.201 0.000 1.064 183 S CA 1.159 59.106 58.200 -0.422 0.000 1.088 183 S CB -0.160 62.357 63.200 -1.138 0.000 0.939 183 S HN 0.612 nan 8.310 nan 0.000 0.448 184 R N -0.320 120.104 120.500 -0.127 0.000 2.817 184 R HA 0.712 5.055 4.340 0.004 0.000 0.268 184 R C -0.945 175.307 176.300 -0.080 0.000 1.027 184 R CA -0.403 55.646 56.100 -0.085 0.000 0.928 184 R CB 1.763 32.013 30.300 -0.083 0.000 1.228 184 R HN 0.321 nan 8.270 nan 0.000 0.469 185 A N 0.950 123.714 122.820 -0.093 0.000 2.407 185 A HA 0.539 4.861 4.320 0.004 0.000 0.248 185 A C -0.014 177.445 177.584 -0.210 0.000 1.082 185 A CA -0.097 51.863 52.037 -0.128 0.000 0.785 185 A CB 0.374 19.310 19.000 -0.106 0.000 1.020 185 A HN 0.738 nan 8.150 nan 0.000 0.489 186 A N 3.697 126.338 122.820 -0.298 0.000 2.511 186 A HA 0.510 4.833 4.320 0.004 0.000 0.242 186 A C -1.591 175.710 177.584 -0.472 0.000 1.069 186 A CA -0.806 50.908 52.037 -0.538 0.000 0.763 186 A CB -0.630 18.023 19.000 -0.578 0.000 1.001 186 A HN 0.733 nan 8.150 nan 0.000 0.498 187 P HA 0.230 nan 4.420 nan 0.000 0.274 187 P C -0.418 176.707 177.300 -0.292 0.000 1.256 187 P CA -0.268 62.633 63.100 -0.332 0.000 0.795 187 P CB 0.682 32.229 31.700 -0.255 0.000 1.038 188 E N -0.574 119.500 120.200 -0.210 0.000 2.242 188 E HA 0.352 4.705 4.350 0.004 0.000 0.275 188 E C -0.880 175.626 176.600 -0.158 0.000 1.002 188 E CA -0.527 55.765 56.400 -0.180 0.000 0.841 188 E CB 1.003 30.604 29.700 -0.166 0.000 1.109 188 E HN 0.341 nan 8.360 nan 0.000 0.394 189 c N 3.639 122.147 118.600 -0.153 0.000 2.521 189 c HA 0.314 4.886 4.570 0.004 0.000 0.291 189 c C -0.612 173.417 174.090 -0.102 0.000 1.074 189 c CA -0.717 55.520 56.329 -0.153 0.000 1.495 189 c CB -0.866 41.487 42.510 -0.262 0.000 1.862 189 c HN 0.606 nan 8.230 nan 0.000 0.418 190 K N 0.912 121.348 120.400 0.061 0.000 2.477 190 K HA 0.757 5.079 4.320 0.004 0.000 0.255 190 K C -1.199 175.534 176.600 0.221 0.000 0.952 190 K CA -0.731 55.668 56.287 0.188 0.000 0.826 190 K CB 1.172 33.697 32.500 0.041 0.000 1.331 190 K HN 0.026 nan 8.250 nan 0.000 0.437 191 V N 2.325 122.349 119.914 0.184 0.000 2.421 191 V HA 0.097 4.220 4.120 0.004 0.000 0.271 191 V C -0.437 175.687 176.094 0.049 0.000 1.031 191 V CA -0.415 61.902 62.300 0.028 0.000 1.032 191 V CB 0.618 32.389 31.823 -0.087 0.000 1.009 191 V HN 0.491 nan 8.190 nan 0.000 0.477 192 V N 6.081 126.041 119.914 0.078 0.000 2.334 192 V HA 0.469 4.591 4.120 0.004 0.000 0.281 192 V C 0.049 176.252 176.094 0.181 0.000 1.016 192 V CA -0.664 61.691 62.300 0.091 0.000 0.832 192 V CB 1.418 33.283 31.823 0.070 0.000 0.999 192 V HN 0.839 nan 8.190 nan 0.000 0.439 193 K N 4.215 124.674 120.400 0.099 0.000 2.613 193 K HA 0.487 4.809 4.320 0.004 0.000 0.248 193 K C -1.011 175.580 176.600 -0.015 0.000 0.959 193 K CA -0.381 55.947 56.287 0.068 0.000 0.855 193 K CB 1.519 34.075 32.500 0.093 0.000 1.143 193 K HN 0.711 nan 8.250 nan 0.000 0.437 194 c N 3.238 121.782 118.600 -0.094 0.000 2.534 194 c HA 0.354 4.926 4.570 0.004 0.000 0.385 194 c C 0.569 174.717 174.090 0.097 0.000 1.264 194 c CA -0.671 55.535 56.329 -0.205 0.000 2.342 194 c CB 0.169 42.193 42.510 -0.810 0.000 2.564 194 c HN 0.891 nan 8.230 nan 0.000 0.603 195 R N 1.183 121.806 120.500 0.206 0.000 2.738 195 R HA 0.248 4.591 4.340 0.004 0.000 0.268 195 R C -0.605 175.982 176.300 0.479 0.000 1.062 195 R CA -0.216 56.088 56.100 0.340 0.000 1.158 195 R CB 0.247 30.718 30.300 0.284 0.000 1.046 195 R HN 0.566 nan 8.270 nan 0.000 0.493 196 F N 3.138 123.248 119.950 0.268 0.000 2.502 196 F HA 0.186 4.715 4.527 0.004 0.000 0.371 196 F C -1.690 174.124 175.800 0.024 0.000 1.083 196 F CA -2.027 56.105 58.000 0.220 0.000 1.174 196 F CB 0.599 39.731 39.000 0.220 0.000 1.096 196 F HN 0.470 nan 8.300 nan 0.000 0.545 197 P HA 0.158 nan 4.420 nan 0.000 0.281 197 P C -1.049 176.239 177.300 -0.020 0.000 1.286 197 P CA -0.057 62.848 63.100 -0.326 0.000 0.772 197 P CB 1.576 32.798 31.700 -0.795 0.000 0.862 198 V N 5.418 125.289 119.914 -0.071 0.000 2.487 198 V HA 0.366 4.489 4.120 0.004 0.000 0.298 198 V C -0.752 175.168 176.094 -0.290 0.000 1.028 198 V CA -0.811 61.454 62.300 -0.059 0.000 0.860 198 V CB 2.151 34.011 31.823 0.061 0.000 0.991 198 V HN 0.214 nan 8.190 nan 0.000 0.427 199 V N 5.624 125.295 119.914 -0.405 0.000 2.417 199 V HA 0.444 4.567 4.120 0.004 0.000 0.291 199 V C 0.035 175.956 176.094 -0.289 0.000 1.024 199 V CA -0.743 61.272 62.300 -0.475 0.000 0.861 199 V CB 1.724 33.068 31.823 -0.797 0.000 0.985 199 V HN 0.997 nan 8.190 nan 0.000 0.436 200 E N 4.974 125.021 120.200 -0.255 0.000 2.351 200 E HA 0.136 4.489 4.350 0.004 0.000 0.266 200 E C 0.589 176.997 176.600 -0.321 0.000 1.031 200 E CA 0.384 56.648 56.400 -0.227 0.000 0.911 200 E CB 0.004 29.597 29.700 -0.179 0.000 0.986 200 E HN 0.640 nan 8.360 nan 0.000 0.446 201 N N 2.399 120.879 118.700 -0.368 0.000 2.747 201 N HA -0.164 4.578 4.740 0.004 0.000 0.249 201 N C -0.562 174.679 175.510 -0.450 0.000 1.107 201 N CA 1.251 53.943 53.050 -0.596 0.000 0.707 201 N CB -1.376 36.321 38.487 -1.316 0.000 1.054 201 N HN 0.498 nan 8.380 nan 0.000 0.555 202 G N -0.567 108.077 108.800 -0.260 0.000 2.612 202 G HA2 0.627 4.590 3.960 0.004 0.000 0.298 202 G HA3 0.627 4.590 3.960 0.004 0.000 0.298 202 G C -0.771 174.124 174.900 -0.008 0.000 1.336 202 G CA -0.547 44.469 45.100 -0.139 0.000 0.953 202 G HN -0.039 nan 8.290 nan 0.000 0.482 203 K N 0.976 121.434 120.400 0.096 0.000 2.259 203 K HA 0.332 4.654 4.320 0.004 0.000 0.252 203 K C -0.515 176.212 176.600 0.211 0.000 0.936 203 K CA -0.733 55.644 56.287 0.151 0.000 0.810 203 K CB 2.843 35.401 32.500 0.097 0.000 1.143 203 K HN 0.647 nan 8.250 nan 0.000 0.427 204 Q N 2.421 122.301 119.800 0.133 0.000 2.304 204 Q HA 0.139 4.481 4.340 0.004 0.000 0.260 204 Q C 0.756 176.644 176.000 -0.186 0.000 0.965 204 Q CA 0.038 55.667 55.803 -0.291 0.000 0.898 204 Q CB 0.519 29.010 28.738 -0.413 0.000 1.196 204 Q HN 0.712 nan 8.270 nan 0.000 0.402 205 I N -0.456 119.908 120.570 -0.343 0.000 4.032 205 I HA 0.279 4.451 4.170 0.004 0.000 0.313 205 I C 0.289 176.336 176.117 -0.117 0.000 1.272 205 I CA -0.349 60.899 61.300 -0.087 0.000 1.307 205 I CB 0.807 38.787 38.000 -0.032 0.000 1.155 205 I HN 0.381 nan 8.210 nan 0.000 0.431 206 S N 0.282 115.713 115.700 -0.447 0.000 2.588 206 S HA 0.697 5.169 4.470 0.004 0.000 0.275 206 S C 0.349 174.643 174.600 -0.511 0.000 1.130 206 S CA -0.060 57.946 58.200 -0.324 0.000 0.855 206 S CB 1.491 64.600 63.200 -0.152 0.000 1.116 206 S HN 1.182 nan 8.310 nan 0.000 0.472 207 G N 0.986 109.644 108.800 -0.236 0.000 2.368 207 G HA2 -0.176 3.786 3.960 0.004 0.000 0.290 207 G HA3 -0.176 3.786 3.960 0.004 0.000 0.290 207 G C -0.450 174.379 174.900 -0.119 0.000 1.098 207 G CA -0.259 44.770 45.100 -0.119 0.000 1.073 207 G HN 0.712 nan 8.290 nan 0.000 0.511 208 F N 0.133 120.098 119.950 0.025 0.000 2.389 208 F HA 0.613 5.142 4.527 0.004 0.000 0.337 208 F C 1.227 177.012 175.800 -0.026 0.000 1.112 208 F CA 1.133 59.152 58.000 0.031 0.000 1.192 208 F CB 1.764 40.774 39.000 0.016 0.000 1.185 208 F HN 0.713 nan 8.300 nan 0.000 0.552 209 G N 1.863 110.734 108.800 0.118 0.000 2.339 209 G HA2 0.177 4.140 3.960 0.004 0.000 0.302 209 G HA3 0.177 4.140 3.960 0.004 0.000 0.302 209 G C -0.652 174.139 174.900 -0.181 0.000 1.425 209 G CA -0.654 44.382 45.100 -0.107 0.000 0.899 209 G HN 0.656 nan 8.290 nan 0.000 0.619 210 K N -0.964 119.364 120.400 -0.120 0.000 2.353 210 K HA 0.365 4.688 4.320 0.004 0.000 0.195 210 K C 0.435 176.969 176.600 -0.110 0.000 1.031 210 K CA 0.236 56.583 56.287 0.100 0.000 1.079 210 K CB 0.642 33.218 32.500 0.127 0.000 0.857 210 K HN 0.230 nan 8.250 nan 0.000 0.535 211 K N 1.013 121.113 120.400 -0.500 0.000 2.471 211 K HA 0.343 4.665 4.320 0.004 0.000 0.252 211 K C -1.662 174.368 176.600 -0.951 0.000 0.938 211 K CA -0.650 55.297 56.287 -0.566 0.000 0.796 211 K CB 1.492 33.747 32.500 -0.409 0.000 1.161 211 K HN -0.095 nan 8.250 nan 0.000 0.425 212 F N 2.846 122.538 119.950 -0.430 0.000 2.449 212 F HA 0.418 4.947 4.527 0.004 0.000 0.342 212 F C -0.097 175.428 175.800 -0.460 0.000 1.127 212 F CA -0.712 57.084 58.000 -0.340 0.000 0.975 212 F CB 0.756 39.731 39.000 -0.041 0.000 1.146 212 F HN 0.442 nan 8.300 nan 0.000 0.444 213 Y N 0.263 120.628 120.300 0.108 0.000 2.719 213 Y HA 0.348 4.900 4.550 0.004 0.000 0.335 213 Y C -0.208 175.724 175.900 0.052 0.000 1.198 213 Y CA -1.345 56.792 58.100 0.061 0.000 1.274 213 Y CB 0.345 38.840 38.460 0.059 0.000 1.500 213 Y HN 0.439 nan 8.280 nan 0.000 0.616 214 Y N 1.963 122.346 120.300 0.138 0.000 2.610 214 Y HA 0.059 4.611 4.550 0.004 0.000 0.332 214 Y C 0.578 176.504 175.900 0.043 0.000 1.201 214 Y CA -0.154 57.966 58.100 0.032 0.000 1.465 214 Y CB 0.136 38.612 38.460 0.028 0.000 1.283 214 Y HN 0.629 nan 8.280 nan 0.000 0.563 215 K N 1.663 121.754 120.400 -0.515 0.000 3.446 215 K HA -0.206 4.117 4.320 0.004 0.000 0.312 215 K C -0.127 176.396 176.600 -0.128 0.000 1.329 215 K CA 0.547 56.581 56.287 -0.423 0.000 0.935 215 K CB -1.789 30.419 32.500 -0.487 0.000 1.281 215 K HN 0.712 nan 8.250 nan 0.000 0.457 216 A N 1.566 124.369 122.820 -0.028 0.000 2.454 216 A HA 0.338 4.661 4.320 0.004 0.000 0.260 216 A C 0.370 178.045 177.584 0.153 0.000 1.106 216 A CA 0.489 52.590 52.037 0.107 0.000 0.780 216 A CB 0.316 19.456 19.000 0.234 0.000 1.044 216 A HN 0.160 nan 8.150 nan 0.000 0.498 217 T N 2.535 117.154 114.554 0.108 0.000 2.771 217 T HA 0.534 4.886 4.350 0.004 0.000 0.281 217 T C -0.427 174.253 174.700 -0.032 0.000 0.982 217 T CA -0.314 61.819 62.100 0.055 0.000 0.978 217 T CB 1.054 69.926 68.868 0.007 0.000 0.930 217 T HN 0.445 nan 8.240 nan 0.000 0.447 218 V N 4.519 124.343 119.914 -0.150 0.000 2.638 218 V HA 0.529 4.651 4.120 0.004 0.000 0.306 218 V C -0.387 175.427 176.094 -0.468 0.000 1.052 218 V CA -0.820 61.220 62.300 -0.433 0.000 0.885 218 V CB 1.950 33.331 31.823 -0.737 0.000 0.999 218 V HN 0.858 nan 8.190 nan 0.000 0.424 219 M N 4.155 123.420 119.600 -0.559 0.000 2.436 219 M HA 0.674 5.157 4.480 0.004 0.000 0.331 219 M C -1.547 174.367 176.300 -0.643 0.000 1.135 219 M CA -0.282 54.765 55.300 -0.421 0.000 0.987 219 M CB 2.192 34.653 32.600 -0.231 0.000 1.687 219 M HN 0.512 nan 8.290 nan 0.000 0.445 220 F N 0.524 120.373 119.950 -0.168 0.000 2.546 220 F HA 0.507 5.037 4.527 0.004 0.000 0.320 220 F C -0.188 175.558 175.800 -0.089 0.000 1.076 220 F CA -0.693 57.218 58.000 -0.148 0.000 0.928 220 F CB 1.767 40.661 39.000 -0.178 0.000 1.189 220 F HN 0.425 nan 8.300 nan 0.000 0.465 221 E N 1.624 121.913 120.200 0.148 0.000 2.241 221 E HA 0.442 4.795 4.350 0.004 0.000 0.263 221 E C -1.449 175.193 176.600 0.070 0.000 0.882 221 E CA -0.561 55.889 56.400 0.084 0.000 0.769 221 E CB 1.347 31.081 29.700 0.057 0.000 1.185 221 E HN 0.702 nan 8.360 nan 0.000 0.415 222 c N 3.353 121.985 118.600 0.053 0.000 2.657 222 c HA 0.210 4.782 4.570 0.004 0.000 0.404 222 c C 0.572 174.699 174.090 0.061 0.000 1.291 222 c CA -0.601 55.746 56.329 0.030 0.000 2.218 222 c CB -0.004 42.544 42.510 0.065 0.000 2.687 222 c HN 0.718 nan 8.230 nan 0.000 0.634 223 D N 0.832 121.249 120.400 0.029 0.000 2.371 223 D HA 0.066 4.709 4.640 0.004 0.000 0.242 223 D C 0.099 176.554 176.300 0.258 0.000 1.218 223 D CA 0.036 54.094 54.000 0.097 0.000 0.945 223 D CB 0.464 41.263 40.800 -0.000 0.000 1.137 223 D HN 0.464 nan 8.370 nan 0.000 0.464 224 K N -0.054 120.471 120.400 0.207 0.000 2.453 224 K HA 0.151 4.474 4.320 0.004 0.000 0.280 224 K C 0.607 177.317 176.600 0.183 0.000 1.045 224 K CA 0.587 56.974 56.287 0.166 0.000 1.059 224 K CB -0.026 32.536 32.500 0.103 0.000 0.901 224 K HN 0.662 nan 8.250 nan 0.000 0.475 225 G N 3.733 112.581 108.800 0.081 0.000 2.132 225 G HA2 -0.233 3.729 3.960 0.004 0.000 0.228 225 G HA3 -0.233 3.729 3.960 0.004 0.000 0.228 225 G C -0.581 174.118 174.900 -0.335 0.000 1.000 225 G CA -0.390 44.642 45.100 -0.112 0.000 0.693 225 G HN 0.513 nan 8.290 nan 0.000 0.515 226 F N 0.049 120.026 119.950 0.046 0.000 2.561 226 F HA 0.621 5.151 4.527 0.004 0.000 0.313 226 F C 0.217 176.054 175.800 0.061 0.000 1.126 226 F CA -1.516 56.496 58.000 0.020 0.000 0.918 226 F CB 1.550 40.526 39.000 -0.041 0.000 1.199 226 F HN 0.269 nan 8.300 nan 0.000 0.444 227 Y N 1.772 122.159 120.300 0.144 0.000 2.361 227 Y HA 0.753 5.305 4.550 0.004 0.000 0.332 227 Y C -0.975 174.968 175.900 0.073 0.000 1.101 227 Y CA -1.644 56.504 58.100 0.080 0.000 1.137 227 Y CB 0.977 39.458 38.460 0.035 0.000 1.207 227 Y HN 0.562 nan 8.280 nan 0.000 0.463 228 L N 3.461 124.765 121.223 0.135 0.000 2.367 228 L HA 0.239 4.582 4.340 0.004 0.000 0.275 228 L C -0.789 176.125 176.870 0.073 0.000 1.129 228 L CA 0.349 55.211 54.840 0.037 0.000 0.839 228 L CB 0.556 42.648 42.059 0.055 0.000 1.133 228 L HN 0.908 nan 8.230 nan 0.000 0.453 229 D N 4.290 124.672 120.400 -0.029 0.000 2.485 229 D HA 0.601 5.243 4.640 0.004 0.000 0.229 229 D C 0.241 176.541 176.300 -0.000 0.000 1.101 229 D CA 0.819 54.828 54.000 0.014 0.000 0.906 229 D CB 0.370 41.142 40.800 -0.048 0.000 1.019 229 D HN 0.844 nan 8.370 nan 0.000 0.516 230 G N 1.799 110.616 108.800 0.028 0.000 2.358 230 G HA2 -0.056 3.906 3.960 0.004 0.000 0.198 230 G HA3 -0.056 3.906 3.960 0.004 0.000 0.198 230 G C -0.765 174.147 174.900 0.019 0.000 1.220 230 G CA -0.323 44.787 45.100 0.016 0.000 1.187 230 G HN 0.530 nan 8.290 nan 0.000 0.544 231 S N 0.800 116.507 115.700 0.011 0.000 2.509 231 S HA 0.511 4.983 4.470 0.004 0.000 0.297 231 S C 1.284 175.895 174.600 0.019 0.000 1.118 231 S CA 0.611 58.822 58.200 0.017 0.000 1.074 231 S CB 1.286 64.498 63.200 0.020 0.000 1.038 231 S HN 0.793 nan 8.310 nan 0.000 0.498 232 D N 2.741 123.157 120.400 0.026 0.000 2.162 232 D HA -0.058 4.585 4.640 0.004 0.000 0.203 232 D C 0.115 176.429 176.300 0.024 0.000 0.967 232 D CA 0.659 54.684 54.000 0.042 0.000 0.840 232 D CB -0.574 40.246 40.800 0.032 0.000 0.972 232 D HN 0.453 nan 8.370 nan 0.000 0.482 233 T N 2.300 116.854 114.554 0.000 0.000 2.729 233 T HA 0.478 4.831 4.350 0.004 0.000 0.296 233 T C 0.337 175.038 174.700 0.003 0.000 0.928 233 T CA -0.593 61.494 62.100 -0.021 0.000 1.045 233 T CB 0.861 69.719 68.868 -0.016 0.000 0.902 233 T HN 0.194 nan 8.240 nan 0.000 0.500 234 I N 0.493 121.056 120.570 -0.010 0.000 2.465 234 I HA 0.818 4.991 4.170 0.004 0.000 0.291 234 I C -0.860 175.387 176.117 0.218 0.000 1.014 234 I CA -1.268 60.073 61.300 0.069 0.000 1.093 234 I CB 1.714 39.700 38.000 -0.023 0.000 1.267 234 I HN 0.198 nan 8.210 nan 0.000 0.431 235 V N 5.124 125.205 119.914 0.277 0.000 2.555 235 V HA 0.263 4.385 4.120 0.004 0.000 0.302 235 V C 0.059 176.237 176.094 0.140 0.000 1.038 235 V CA -0.711 61.718 62.300 0.214 0.000 0.887 235 V CB 1.636 33.493 31.823 0.056 0.000 0.991 235 V HN 1.030 nan 8.190 nan 0.000 0.434 236 c N 4.307 122.806 118.600 -0.168 0.000 2.627 236 c HA 0.296 4.868 4.570 0.004 0.000 0.404 236 c C 0.600 174.573 174.090 -0.195 0.000 1.340 236 c CA -0.212 55.787 56.329 -0.550 0.000 1.758 236 c CB -0.956 41.093 42.510 -0.769 0.000 2.501 236 c HN 1.030 nan 8.230 nan 0.000 0.588 237 D N 2.496 122.818 120.400 -0.131 0.000 2.377 237 D HA 0.164 4.806 4.640 0.004 0.000 0.245 237 D C 1.436 177.813 176.300 0.128 0.000 1.196 237 D CA 0.562 54.581 54.000 0.031 0.000 0.962 237 D CB 1.195 41.996 40.800 0.003 0.000 1.127 237 D HN 0.732 nan 8.370 nan 0.000 0.471 238 S N 0.504 116.299 115.700 0.159 0.000 2.447 238 S HA -0.145 4.328 4.470 0.004 0.000 0.233 238 S C 0.856 175.422 174.600 -0.056 0.000 1.006 238 S CA 0.694 58.881 58.200 -0.022 0.000 0.957 238 S CB -0.283 62.837 63.200 -0.133 0.000 0.773 238 S HN 0.456 nan 8.310 nan 0.000 0.507 239 N N 1.262 119.945 118.700 -0.029 0.000 2.320 239 N HA 0.343 5.085 4.740 0.004 0.000 0.237 239 N C -0.510 174.974 175.510 -0.043 0.000 1.129 239 N CA 0.150 53.179 53.050 -0.035 0.000 0.854 239 N CB 0.378 38.850 38.487 -0.024 0.000 1.083 239 N HN 0.176 nan 8.380 nan 0.000 0.504 240 S N -0.472 115.191 115.700 -0.062 0.000 3.631 240 S HA -0.153 4.319 4.470 0.004 0.000 0.366 240 S C -0.192 174.314 174.600 -0.157 0.000 0.993 240 S CA 0.880 59.016 58.200 -0.106 0.000 1.167 240 S CB -1.677 61.492 63.200 -0.053 0.000 0.909 240 S HN 0.474 nan 8.310 nan 0.000 0.478 241 T N -0.231 114.209 114.554 -0.189 0.000 2.906 241 T HA 0.550 4.902 4.350 0.004 0.000 0.295 241 T C -0.434 174.122 174.700 -0.240 0.000 1.075 241 T CA -0.724 61.285 62.100 -0.152 0.000 1.005 241 T CB 0.907 69.756 68.868 -0.033 0.000 1.136 241 T HN 0.336 nan 8.240 nan 0.000 0.498 242 W N 1.770 123.063 121.300 -0.012 0.000 2.335 242 W HA 0.479 5.141 4.660 0.004 0.000 0.306 242 W C -0.005 176.503 176.519 -0.018 0.000 1.216 242 W CA -0.098 57.230 57.345 -0.029 0.000 1.237 242 W CB 0.580 30.006 29.460 -0.056 0.000 1.243 242 W HN 0.598 nan 8.180 nan 0.000 0.493 243 D N 4.840 125.365 120.400 0.209 0.000 2.462 243 D HA 0.377 5.019 4.640 0.004 0.000 0.245 243 D C -2.455 173.919 176.300 0.124 0.000 1.122 243 D CA -2.086 51.989 54.000 0.126 0.000 0.864 243 D CB 1.620 42.462 40.800 0.069 0.000 1.098 243 D HN -0.071 nan 8.370 nan 0.000 0.541 244 P HA 0.257 nan 4.420 nan 0.000 0.272 244 P C -2.602 174.757 177.300 0.098 0.000 1.240 244 P CA -1.213 61.933 63.100 0.077 0.000 0.791 244 P CB -0.008 31.720 31.700 0.047 0.000 0.978 245 P HA -0.022 nan 4.420 nan 0.000 0.270 245 P C -0.557 176.737 177.300 -0.009 0.000 1.223 245 P CA -0.031 63.107 63.100 0.064 0.000 0.785 245 P CB 0.131 31.851 31.700 0.034 0.000 0.923 246 V N 4.257 124.130 119.914 -0.068 0.000 2.583 246 V HA -0.034 4.088 4.120 0.004 0.000 0.302 246 V C -1.293 174.664 176.094 -0.229 0.000 1.033 246 V CA -0.394 61.765 62.300 -0.234 0.000 1.194 246 V CB -1.022 30.614 31.823 -0.310 0.000 0.879 246 V HN 0.656 nan 8.190 nan 0.000 0.482 247 P HA 0.321 nan 4.420 nan 0.000 0.273 247 P C -0.785 176.348 177.300 -0.278 0.000 1.250 247 P CA -0.487 62.479 63.100 -0.223 0.000 0.793 247 P CB 0.943 32.538 31.700 -0.175 0.000 1.011 248 K N 0.051 120.326 120.400 -0.208 0.000 2.443 248 K HA 0.419 4.741 4.320 0.004 0.000 0.252 248 K C -1.158 175.315 176.600 -0.212 0.000 0.933 248 K CA -0.581 55.579 56.287 -0.213 0.000 0.792 248 K CB 1.592 33.995 32.500 -0.163 0.000 1.185 248 K HN 0.396 nan 8.250 nan 0.000 0.425 249 c N 4.212 122.678 118.600 -0.223 0.000 2.303 249 c HA 0.424 4.997 4.570 0.004 0.000 0.341 249 c C 0.047 174.069 174.090 -0.113 0.000 1.244 249 c CA -0.888 55.329 56.329 -0.187 0.000 1.765 249 c CB -1.153 41.233 42.510 -0.208 0.000 2.379 249 c HN 0.604 nan 8.230 nan 0.000 0.530 250 L N 3.098 124.161 121.223 -0.266 0.000 2.325 250 L HA 0.485 4.828 4.340 0.004 0.000 0.278 250 L C 0.177 176.998 176.870 -0.081 0.000 1.023 250 L CA -0.598 54.105 54.840 -0.229 0.000 0.811 250 L CB 0.874 42.628 42.059 -0.509 0.000 1.249 250 L HN 0.465 nan 8.230 nan 0.000 0.431 251 K N 1.707 122.115 120.400 0.012 0.000 2.350 251 K HA 0.381 4.704 4.320 0.004 0.000 0.279 251 K C -0.669 175.903 176.600 -0.048 0.000 1.027 251 K CA -0.225 55.897 56.287 -0.276 0.000 0.969 251 K CB 0.804 33.155 32.500 -0.247 0.000 0.954 251 K HN 0.359 nan 8.250 nan 0.000 0.474 252 V N 0.000 119.858 119.914 -0.093 0.000 2.409 252 V HA 0.000 4.122 4.120 0.004 0.000 0.244 252 V CA 0.000 62.307 62.300 0.012 0.000 1.235 252 V CB 0.000 31.845 31.823 0.036 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556