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 2dn1_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.311 175.328 -0.029 0.000 0.993 2 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 2 H CB 0.000 nan 29.762 nan 0.000 1.292 3 L N 2.872 124.072 121.223 -0.039 0.000 2.349 3 L HA 0.517 4.856 4.340 -0.002 0.000 0.275 3 L C 1.512 178.356 176.870 -0.043 0.000 1.115 3 L CA 0.336 55.145 54.840 -0.051 0.000 0.820 3 L CB 1.652 43.666 42.059 -0.075 0.000 1.135 3 L HN 0.815 nan 8.230 nan 0.000 0.445 4 T N 0.425 114.954 114.554 -0.041 0.000 2.766 4 T HA 0.235 4.584 4.350 -0.002 0.000 0.295 4 T C -1.822 172.854 174.700 -0.040 0.000 1.024 4 T CA -1.389 60.690 62.100 -0.035 0.000 1.018 4 T CB 0.625 69.474 68.868 -0.031 0.000 1.002 4 T HN 0.418 nan 8.240 nan 0.000 0.532 5 P HA -0.093 nan 4.420 nan 0.000 0.216 5 P C 1.596 178.874 177.300 -0.037 0.000 1.153 5 P CA 1.060 64.140 63.100 -0.034 0.000 0.858 5 P CB 0.060 31.745 31.700 -0.025 0.000 0.789 6 E N -0.329 119.851 120.200 -0.034 0.000 2.150 6 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 6 E C 1.906 178.477 176.600 -0.049 0.000 0.985 6 E CA 1.044 57.423 56.400 -0.036 0.000 0.814 6 E CB -0.253 29.428 29.700 -0.030 0.000 0.752 6 E HN 0.465 nan 8.360 nan 0.000 0.466 7 E N 0.774 120.940 120.200 -0.057 0.000 2.106 7 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 7 E C 2.011 178.547 176.600 -0.107 0.000 0.984 7 E CA 0.866 57.218 56.400 -0.081 0.000 0.806 7 E CB 0.079 29.731 29.700 -0.079 0.000 0.750 7 E HN 0.104 nan 8.360 nan 0.000 0.458 8 K N 0.353 120.700 120.400 -0.088 0.000 2.057 8 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 8 K C 2.390 178.943 176.600 -0.078 0.000 1.049 8 K CA 1.206 57.436 56.287 -0.095 0.000 0.931 8 K CB -0.201 32.256 32.500 -0.072 0.000 0.714 8 K HN -0.059 nan 8.250 nan 0.000 0.440 9 S N 0.681 116.348 115.700 -0.054 0.000 2.368 9 S HA -0.173 4.295 4.470 -0.002 0.000 0.225 9 S C 2.082 176.664 174.600 -0.030 0.000 1.030 9 S CA 1.290 59.470 58.200 -0.034 0.000 0.999 9 S CB -0.239 62.945 63.200 -0.025 0.000 0.844 9 S HN 0.368 nan 8.310 nan 0.000 0.459 10 A N 0.761 123.553 122.820 -0.046 0.000 1.883 10 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 10 A C 2.379 179.961 177.584 -0.004 0.000 1.186 10 A CA 1.991 54.011 52.037 -0.029 0.000 0.624 10 A CB -1.132 17.838 19.000 -0.050 0.000 0.822 10 A HN 0.468 nan 8.150 nan 0.000 0.444 11 V N 0.369 120.205 119.914 -0.130 0.000 2.307 11 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 11 V C 3.005 179.110 176.094 0.019 0.000 1.045 11 V CA 2.447 64.593 62.300 -0.256 0.000 1.024 11 V CB -1.180 30.325 31.823 -0.530 0.000 0.651 11 V HN 0.857 nan 8.190 nan 0.000 0.449 12 T N -1.613 112.940 114.554 -0.001 0.000 2.942 12 T HA 0.024 4.373 4.350 -0.002 0.000 0.265 12 T C 1.879 176.657 174.700 0.131 0.000 1.062 12 T CA 1.155 63.305 62.100 0.084 0.000 1.139 12 T CB -0.241 68.645 68.868 0.029 0.000 0.883 12 T HN 0.406 nan 8.240 nan 0.000 0.468 13 A N 1.226 124.093 122.820 0.078 0.000 1.930 13 A HA 0.208 4.527 4.320 -0.002 0.000 0.217 13 A C 2.265 179.883 177.584 0.057 0.000 1.175 13 A CA 1.227 53.299 52.037 0.059 0.000 0.627 13 A CB -0.829 18.186 19.000 0.026 0.000 0.815 13 A HN 0.453 nan 8.150 nan 0.000 0.443 14 L N -1.507 119.761 121.223 0.075 0.000 2.072 14 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 14 L C 2.269 179.191 176.870 0.088 0.000 1.079 14 L CA 1.448 56.250 54.840 -0.063 0.000 0.752 14 L CB -0.428 41.597 42.059 -0.057 0.000 0.906 14 L HN 0.689 nan 8.230 nan 0.000 0.436 15 W N 0.174 121.531 121.300 0.095 0.000 2.392 15 W HA -0.124 4.536 4.660 -0.000 0.000 0.279 15 W C 1.913 178.495 176.519 0.105 0.000 1.225 15 W CA 1.125 58.553 57.345 0.140 0.000 1.233 15 W CB -0.248 29.315 29.460 0.171 0.000 1.122 15 W HN 0.371 nan 8.180 nan 0.000 0.561 16 G N 0.781 109.698 108.800 0.195 0.000 2.462 16 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 16 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 16 G C 1.466 176.389 174.900 0.039 0.000 1.121 16 G CA 0.772 45.932 45.100 0.099 0.000 0.758 16 G HN 0.281 nan 8.290 nan 0.000 0.559 17 K N -0.285 120.153 120.400 0.063 0.000 2.393 17 K HA 0.234 4.553 4.320 -0.002 0.000 0.193 17 K C 0.292 176.968 176.600 0.128 0.000 1.026 17 K CA -0.338 56.027 56.287 0.129 0.000 1.064 17 K CB 0.875 33.535 32.500 0.267 0.000 0.833 17 K HN 0.123 nan 8.250 nan 0.000 0.521 18 V N 3.009 122.901 119.914 -0.036 0.000 2.715 18 V HA -0.037 4.082 4.120 -0.002 0.000 0.299 18 V C 0.390 176.347 176.094 -0.229 0.000 1.054 18 V CA -0.517 61.663 62.300 -0.200 0.000 1.077 18 V CB 0.820 32.216 31.823 -0.713 0.000 0.972 18 V HN 0.274 nan 8.190 nan 0.000 0.484 19 N N 3.969 122.559 118.700 -0.184 0.000 2.415 19 N HA 0.052 4.791 4.740 -0.002 0.000 0.250 19 N C 0.719 176.133 175.510 -0.159 0.000 1.127 19 N CA -0.141 52.826 53.050 -0.139 0.000 0.945 19 N CB 1.509 39.938 38.487 -0.096 0.000 1.196 19 N HN 0.549 nan 8.380 nan 0.000 0.499 20 V N 0.194 120.021 119.914 -0.144 0.000 3.380 20 V HA 0.049 4.168 4.120 -0.002 0.000 0.268 20 V C 0.883 176.949 176.094 -0.046 0.000 1.168 20 V CA 0.979 63.214 62.300 -0.109 0.000 1.156 20 V CB -0.139 31.649 31.823 -0.059 0.000 0.785 20 V HN 0.332 nan 8.190 nan 0.000 0.487 21 D N 0.262 120.634 120.400 -0.046 0.000 2.333 21 D HA 0.030 4.669 4.640 -0.002 0.000 0.208 21 D C 1.969 178.252 176.300 -0.030 0.000 0.984 21 D CA 0.690 54.675 54.000 -0.026 0.000 0.873 21 D CB 0.405 41.191 40.800 -0.024 0.000 0.935 21 D HN 0.515 nan 8.370 nan 0.000 0.521 22 E N -0.374 119.796 120.200 -0.050 0.000 2.367 22 E HA 0.075 4.424 4.350 -0.002 0.000 0.204 22 E C 2.238 178.803 176.600 -0.059 0.000 0.840 22 E CA 0.082 56.456 56.400 -0.043 0.000 1.051 22 E CB 0.132 29.810 29.700 -0.037 0.000 1.051 22 E HN 0.005 nan 8.360 nan 0.000 0.509 23 V N 1.301 121.148 119.914 -0.112 0.000 2.515 23 V HA -0.135 3.984 4.120 -0.002 0.000 0.250 23 V C 2.250 178.280 176.094 -0.107 0.000 1.058 23 V CA 2.115 64.309 62.300 -0.177 0.000 1.064 23 V CB -0.783 30.871 31.823 -0.281 0.000 0.675 23 V HN 0.311 nan 8.190 nan 0.000 0.461 24 G N 0.003 108.779 108.800 -0.040 0.000 2.402 24 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.216 24 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.216 24 G C 1.634 176.547 174.900 0.023 0.000 1.162 24 G CA 0.818 45.929 45.100 0.019 0.000 0.777 24 G HN 0.565 nan 8.290 nan 0.000 0.539 25 G N 0.600 109.408 108.800 0.012 0.000 2.422 25 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 25 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 25 G C 1.590 176.491 174.900 0.001 0.000 1.146 25 G CA 1.336 46.446 45.100 0.017 0.000 0.769 25 G HN 0.497 nan 8.290 nan 0.000 0.547 26 E N 0.887 121.075 120.200 -0.019 0.000 2.077 26 E HA 0.040 4.389 4.350 -0.002 0.000 0.193 26 E C 2.671 179.253 176.600 -0.031 0.000 0.989 26 E CA 1.475 57.860 56.400 -0.024 0.000 0.800 26 E CB -0.487 29.187 29.700 -0.043 0.000 0.746 26 E HN 0.285 nan 8.360 nan 0.000 0.452 27 A N 0.291 123.086 122.820 -0.043 0.000 1.898 27 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 27 A C 2.173 179.767 177.584 0.017 0.000 1.181 27 A CA 1.354 53.376 52.037 -0.025 0.000 0.620 27 A CB -0.743 18.230 19.000 -0.045 0.000 0.819 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.187 121.428 121.223 0.031 0.000 2.046 28 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 28 L C 2.361 179.218 176.870 -0.021 0.000 1.077 28 L CA 2.303 57.160 54.840 0.028 0.000 0.747 28 L CB -1.058 41.032 42.059 0.050 0.000 0.896 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 G N -0.734 108.056 108.800 -0.017 0.000 2.446 29 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 29 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 29 G C 1.758 176.636 174.900 -0.036 0.000 1.168 29 G CA 0.821 45.905 45.100 -0.027 0.000 0.771 29 G HN 0.397 nan 8.290 nan 0.000 0.551 30 R N -0.558 119.924 120.500 -0.030 0.000 2.096 30 R HA 0.031 4.370 4.340 -0.002 0.000 0.235 30 R C 2.500 178.772 176.300 -0.046 0.000 1.127 30 R CA 0.942 57.013 56.100 -0.049 0.000 0.968 30 R CB -0.480 29.793 30.300 -0.044 0.000 0.861 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 L N 1.128 122.363 121.223 0.020 0.000 2.012 31 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 31 L C 1.906 178.773 176.870 -0.006 0.000 1.073 31 L CA 1.725 56.620 54.840 0.092 0.000 0.748 31 L CB -0.234 41.897 42.059 0.119 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 L N -1.986 119.211 121.223 -0.043 0.000 2.201 32 L HA -0.148 4.190 4.340 -0.002 0.000 0.212 32 L C 2.285 179.100 176.870 -0.092 0.000 1.105 32 L CA 0.535 55.338 54.840 -0.062 0.000 0.775 32 L CB -0.497 41.525 42.059 -0.062 0.000 0.913 32 L HN 0.132 nan 8.230 nan 0.000 0.440 33 V N -1.103 118.748 119.914 -0.105 0.000 2.379 33 V HA -0.143 3.976 4.120 -0.002 0.000 0.243 33 V C 2.238 178.213 176.094 -0.199 0.000 1.035 33 V CA 1.106 63.336 62.300 -0.118 0.000 1.035 33 V CB 0.320 32.085 31.823 -0.095 0.000 0.673 33 V HN 0.154 nan 8.190 nan 0.000 0.457 34 V N -1.541 118.186 119.914 -0.312 0.000 2.591 34 V HA -0.060 4.059 4.120 -0.002 0.000 0.249 34 V C 0.680 176.288 176.094 -0.810 0.000 1.053 34 V CA 1.153 63.105 62.300 -0.580 0.000 1.068 34 V CB -0.469 30.892 31.823 -0.770 0.000 0.689 34 V HN 0.596 nan 8.190 nan 0.000 0.462 35 Y N 0.452 120.520 120.300 -0.386 0.000 2.658 35 Y HA 0.387 4.936 4.550 -0.001 0.000 0.362 35 Y C -1.734 173.580 175.900 -0.978 0.000 1.017 35 Y CA -2.989 54.537 58.100 -0.957 0.000 1.134 35 Y CB 0.465 38.306 38.460 -1.031 0.000 1.144 35 Y HN 0.152 nan 8.280 nan 0.000 0.655 36 P HA -0.161 nan 4.420 nan 0.000 0.225 36 P C 1.231 178.515 177.300 -0.026 0.000 1.148 36 P CA 1.234 64.253 63.100 -0.135 0.000 0.779 36 P CB -0.043 31.655 31.700 -0.004 0.000 0.780 37 W N 1.474 122.859 121.300 0.141 0.000 2.364 37 W HA -0.140 4.519 4.660 -0.003 0.000 0.281 37 W C 1.575 178.196 176.519 0.169 0.000 1.219 37 W CA 1.779 59.195 57.345 0.118 0.000 1.220 37 W CB -2.564 26.958 29.460 0.104 0.000 1.127 37 W HN -0.050 nan 8.180 nan 0.000 0.556 38 T N -1.560 112.918 114.554 -0.126 0.000 3.007 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.270 38 T C 1.517 176.434 174.700 0.361 0.000 1.107 38 T CA 1.480 63.714 62.100 0.224 0.000 1.118 38 T CB -0.602 68.340 68.868 0.124 0.000 0.889 38 T HN 0.492 nan 8.240 nan 0.000 0.506 39 Q N 0.527 120.448 119.800 0.201 0.000 2.364 39 Q HA -0.052 4.287 4.340 -0.002 0.000 0.209 39 Q C 2.410 178.489 176.000 0.131 0.000 0.977 39 Q CA 0.835 56.762 55.803 0.207 0.000 0.885 39 Q CB -0.291 28.510 28.738 0.105 0.000 0.941 39 Q HN 0.598 nan 8.270 nan 0.000 0.464 40 R N 0.257 120.776 120.500 0.033 0.000 2.139 40 R HA -0.159 4.180 4.340 -0.002 0.000 0.243 40 R C 1.024 177.087 176.300 -0.394 0.000 1.145 40 R CA 1.294 57.272 56.100 -0.204 0.000 0.976 40 R CB -0.049 30.035 30.300 -0.360 0.000 0.866 40 R HN 0.209 nan 8.270 nan 0.000 0.449 41 F N -1.364 118.479 119.950 -0.179 0.000 2.797 41 F HA 0.149 4.675 4.527 -0.001 0.000 0.302 41 F C 0.251 175.514 175.800 -0.895 0.000 1.130 41 F CA 0.222 57.893 58.000 -0.547 0.000 1.387 41 F CB 0.533 39.073 39.000 -0.767 0.000 1.107 41 F HN -0.070 nan 8.300 nan 0.000 0.577 42 F N -0.885 118.978 119.950 -0.146 0.000 2.810 42 F HA 0.201 4.726 4.527 -0.002 0.000 0.353 42 F C 1.088 176.760 175.800 -0.213 0.000 1.227 42 F CA -0.531 57.210 58.000 -0.431 0.000 1.210 42 F CB -0.113 38.519 39.000 -0.613 0.000 1.039 42 F HN -0.154 nan 8.300 nan 0.000 0.509 43 E N 0.145 120.346 120.200 0.002 0.000 2.118 43 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 43 E C 2.168 178.835 176.600 0.112 0.000 0.992 43 E CA 1.733 58.160 56.400 0.046 0.000 0.804 43 E CB -0.296 29.402 29.700 -0.002 0.000 0.741 43 E HN 0.357 nan 8.360 nan 0.000 0.458 44 S N -0.205 115.582 115.700 0.144 0.000 2.555 44 S HA -0.014 4.455 4.470 -0.002 0.000 0.230 44 S C 1.494 176.320 174.600 0.377 0.000 0.978 44 S CA 0.208 58.541 58.200 0.222 0.000 0.934 44 S CB -0.470 62.858 63.200 0.215 0.000 0.766 44 S HN 0.270 nan 8.310 nan 0.000 0.533 45 F N 2.162 122.168 119.950 0.094 0.000 2.780 45 F HA 0.269 4.795 4.527 -0.002 0.000 0.299 45 F C 2.066 177.897 175.800 0.051 0.000 1.146 45 F CA -0.047 58.000 58.000 0.079 0.000 1.428 45 F CB -0.044 39.014 39.000 0.096 0.000 1.115 45 F HN 0.548 nan 8.300 nan 0.000 0.583 46 G N 0.616 109.545 108.800 0.216 0.000 2.527 46 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.262 46 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.262 46 G C -0.550 174.412 174.900 0.103 0.000 1.153 46 G CA -0.047 45.125 45.100 0.120 0.000 0.954 46 G HN 0.211 nan 8.290 nan 0.000 0.552 47 D N 1.760 122.203 120.400 0.072 0.000 2.338 47 D HA 0.455 5.094 4.640 -0.002 0.000 0.255 47 D C 1.123 177.461 176.300 0.062 0.000 1.237 47 D CA 0.038 54.072 54.000 0.056 0.000 0.883 47 D CB 0.065 40.886 40.800 0.034 0.000 1.087 47 D HN 0.419 nan 8.370 nan 0.000 0.485 48 L N 2.994 124.255 121.223 0.063 0.000 3.110 48 L HA 0.093 4.432 4.340 -0.002 0.000 0.266 48 L C 1.828 178.718 176.870 0.033 0.000 1.257 48 L CA -0.190 54.683 54.840 0.054 0.000 1.038 48 L CB 0.209 42.311 42.059 0.072 0.000 1.395 48 L HN 0.309 nan 8.230 nan 0.000 0.566 49 S N -1.550 114.167 115.700 0.028 0.000 2.461 49 S HA -0.000 4.469 4.470 -0.002 0.000 0.228 49 S C 0.996 175.603 174.600 0.011 0.000 1.005 49 S CA 0.642 58.854 58.200 0.021 0.000 0.942 49 S CB -0.273 62.938 63.200 0.019 0.000 0.776 49 S HN 0.476 nan 8.310 nan 0.000 0.514 50 T N -3.065 111.493 114.554 0.008 0.000 2.883 50 T HA 0.601 4.950 4.350 -0.002 0.000 0.296 50 T C -2.821 171.875 174.700 -0.006 0.000 1.117 50 T CA -1.723 60.377 62.100 -0.001 0.000 1.006 50 T CB 1.532 70.400 68.868 -0.001 0.000 1.191 50 T HN -0.220 nan 8.240 nan 0.000 0.508 51 P HA -0.004 nan 4.420 nan 0.000 0.216 51 P C 0.902 178.194 177.300 -0.014 0.000 1.153 51 P CA 0.935 64.023 63.100 -0.021 0.000 0.848 51 P CB -0.004 31.678 31.700 -0.030 0.000 0.787 52 D N -0.599 119.794 120.400 -0.011 0.000 2.149 52 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 52 D C 1.974 178.272 176.300 -0.004 0.000 0.990 52 D CA 1.597 55.592 54.000 -0.008 0.000 0.839 52 D CB -0.751 40.044 40.800 -0.008 0.000 0.948 52 D HN 0.083 nan 8.370 nan 0.000 0.460 53 A N 0.347 123.167 122.820 -0.000 0.000 1.929 53 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 53 A C 2.502 180.092 177.584 0.010 0.000 1.176 53 A CA 0.920 52.960 52.037 0.006 0.000 0.628 53 A CB -0.586 18.420 19.000 0.011 0.000 0.816 53 A HN 0.133 nan 8.150 nan 0.000 0.444 54 V N 0.137 120.056 119.914 0.009 0.000 2.261 54 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 54 V C 2.651 178.748 176.094 0.005 0.000 1.047 54 V CA 2.073 64.380 62.300 0.012 0.000 1.015 54 V CB -0.682 31.140 31.823 -0.001 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.508 120.106 119.600 -0.003 0.000 2.296 55 M HA 0.009 4.488 4.480 -0.002 0.000 0.265 55 M C 2.099 178.396 176.300 -0.004 0.000 1.064 55 M CA 1.770 57.067 55.300 -0.004 0.000 1.109 55 M CB -1.600 30.996 32.600 -0.007 0.000 1.396 55 M HN 0.441 nan 8.290 nan 0.000 0.430 56 G N 0.118 108.915 108.800 -0.005 0.000 2.985 56 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.209 56 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.209 56 G C 0.592 175.486 174.900 -0.011 0.000 1.165 56 G CA -0.227 44.868 45.100 -0.009 0.000 0.776 56 G HN 0.370 nan 8.290 nan 0.000 0.541 57 N N 1.227 119.923 118.700 -0.008 0.000 2.452 57 N HA 0.140 4.878 4.740 -0.002 0.000 0.266 57 N C -1.512 173.970 175.510 -0.045 0.000 1.175 57 N CA -1.656 51.383 53.050 -0.017 0.000 0.945 57 N CB 2.026 40.518 38.487 0.008 0.000 1.063 57 N HN -0.109 nan 8.380 nan 0.000 0.472 58 P HA -0.075 nan 4.420 nan 0.000 0.220 58 P C 0.712 177.933 177.300 -0.131 0.000 1.148 58 P CA 1.366 64.422 63.100 -0.074 0.000 0.803 58 P CB 0.393 32.055 31.700 -0.065 0.000 0.782 59 K N -0.701 119.556 120.400 -0.239 0.000 2.155 59 K HA -0.027 4.292 4.320 -0.002 0.000 0.203 59 K C 1.919 178.258 176.600 -0.435 0.000 1.052 59 K CA 0.868 56.849 56.287 -0.511 0.000 0.948 59 K CB -0.618 31.301 32.500 -0.968 0.000 0.728 59 K HN -0.002 nan 8.250 nan 0.000 0.448 60 V N 1.903 121.721 119.914 -0.160 0.000 2.295 60 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 60 V C 2.338 178.467 176.094 0.059 0.000 1.049 60 V CA 1.696 64.037 62.300 0.070 0.000 1.024 60 V CB -0.355 31.508 31.823 0.067 0.000 0.648 60 V HN 0.307 nan 8.190 nan 0.000 0.447 61 K N 0.049 120.451 120.400 0.004 0.000 2.057 61 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 61 K C 2.199 178.812 176.600 0.022 0.000 1.049 61 K CA 1.575 57.868 56.287 0.009 0.000 0.931 61 K CB -0.319 32.174 32.500 -0.011 0.000 0.714 61 K HN 0.435 nan 8.250 nan 0.000 0.440 62 A N 0.113 122.935 122.820 0.005 0.000 1.898 62 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 62 A C 1.937 179.571 177.584 0.084 0.000 1.181 62 A CA 1.860 53.910 52.037 0.022 0.000 0.620 62 A CB -0.838 18.155 19.000 -0.012 0.000 0.819 62 A HN 0.534 nan 8.150 nan 0.000 0.442 63 H N -0.451 118.652 119.070 0.055 0.000 2.357 63 H HA 0.010 4.565 4.556 -0.002 0.000 0.301 63 H C 2.158 177.584 175.328 0.163 0.000 1.082 63 H CA 1.733 57.891 56.048 0.182 0.000 1.342 63 H CB -0.455 29.553 29.762 0.409 0.000 1.389 63 H HN 0.360 nan 8.280 nan 0.000 0.511 64 G N 0.257 109.138 108.800 0.136 0.000 2.432 64 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.219 64 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.219 64 G C 1.674 176.602 174.900 0.047 0.000 1.135 64 G CA 0.774 45.922 45.100 0.079 0.000 0.767 64 G HN 0.436 nan 8.290 nan 0.000 0.550 65 K N 0.564 120.984 120.400 0.033 0.000 2.057 65 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 65 K C 2.432 179.054 176.600 0.037 0.000 1.049 65 K CA 1.256 57.564 56.287 0.035 0.000 0.931 65 K CB -0.143 32.372 32.500 0.025 0.000 0.714 65 K HN 0.231 nan 8.250 nan 0.000 0.440 66 K N 0.176 120.568 120.400 -0.014 0.000 2.026 66 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 66 K C 2.038 178.642 176.600 0.005 0.000 1.048 66 K CA 1.522 57.792 56.287 -0.029 0.000 0.929 66 K CB -0.146 32.290 32.500 -0.107 0.000 0.713 66 K HN -0.035 nan 8.250 nan 0.000 0.439 67 V N 1.686 121.588 119.914 -0.021 0.000 2.287 67 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 67 V C 2.224 178.495 176.094 0.295 0.000 1.053 67 V CA 1.605 63.977 62.300 0.119 0.000 1.027 67 V CB -0.408 31.516 31.823 0.168 0.000 0.646 67 V HN 0.240 nan 8.190 nan 0.000 0.447 68 L N 0.991 122.383 121.223 0.282 0.000 2.141 68 L HA -0.004 4.335 4.340 -0.002 0.000 0.209 68 L C 2.372 179.472 176.870 0.383 0.000 1.094 68 L CA 2.067 57.145 54.840 0.398 0.000 0.763 68 L CB -1.144 41.071 42.059 0.261 0.000 0.908 68 L HN 0.312 nan 8.230 nan 0.000 0.437 69 G N -1.141 107.799 108.800 0.232 0.000 2.440 69 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 69 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 69 G C 1.617 176.612 174.900 0.157 0.000 1.154 69 G CA 0.793 46.002 45.100 0.182 0.000 0.767 69 G HN 0.571 nan 8.290 nan 0.000 0.552 70 A N 0.204 123.101 122.820 0.129 0.000 1.930 70 A HA 0.181 4.500 4.320 -0.002 0.000 0.217 70 A C 2.163 179.842 177.584 0.157 0.000 1.175 70 A CA 1.188 53.254 52.037 0.047 0.000 0.627 70 A CB -0.495 18.526 19.000 0.036 0.000 0.815 70 A HN 0.296 nan 8.150 nan 0.000 0.443 71 F N 0.731 120.804 119.950 0.205 0.000 2.134 71 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 71 F C 2.865 178.682 175.800 0.029 0.000 1.097 71 F CA 1.837 59.926 58.000 0.148 0.000 1.264 71 F CB -0.329 38.737 39.000 0.109 0.000 1.001 71 F HN 0.144 nan 8.300 nan 0.000 0.479 72 S N -0.565 115.318 115.700 0.306 0.000 2.382 72 S HA -0.241 4.227 4.470 -0.002 0.000 0.228 72 S C 1.730 176.385 174.600 0.093 0.000 1.027 72 S CA 1.527 59.851 58.200 0.207 0.000 0.991 72 S CB -0.431 63.023 63.200 0.423 0.000 0.823 72 S HN 0.388 nan 8.310 nan 0.000 0.469 73 D N 1.109 121.566 120.400 0.095 0.000 2.144 73 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 73 D C 2.050 178.418 176.300 0.113 0.000 0.984 73 D CA 1.337 55.380 54.000 0.071 0.000 0.834 73 D CB -0.711 40.063 40.800 -0.044 0.000 0.955 73 D HN 0.378 nan 8.370 nan 0.000 0.465 74 G N 0.263 109.124 108.800 0.101 0.000 2.432 74 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.219 74 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.219 74 G C 1.806 176.747 174.900 0.068 0.000 1.135 74 G CA 0.312 45.537 45.100 0.207 0.000 0.767 74 G HN 0.360 nan 8.290 nan 0.000 0.550 75 L N 0.439 121.631 121.223 -0.053 0.000 2.275 75 L HA 0.047 4.386 4.340 -0.002 0.000 0.215 75 L C 3.006 179.782 176.870 -0.155 0.000 1.119 75 L CA 0.685 55.419 54.840 -0.176 0.000 0.790 75 L CB -0.078 41.743 42.059 -0.396 0.000 0.919 75 L HN 0.333 nan 8.230 nan 0.000 0.443 76 A N -1.737 120.986 122.820 -0.161 0.000 2.238 76 A HA -0.003 4.316 4.320 -0.002 0.000 0.210 76 A C 0.447 177.677 177.584 -0.590 0.000 1.179 76 A CA 0.341 52.177 52.037 -0.335 0.000 0.827 76 A CB -0.374 18.410 19.000 -0.360 0.000 0.856 76 A HN 0.518 nan 8.150 nan 0.000 0.488 77 H N -1.184 117.859 119.070 -0.045 0.000 2.901 77 H HA 0.334 4.888 4.556 -0.003 0.000 0.227 77 H C 0.665 175.978 175.328 -0.026 0.000 1.390 77 H CA -0.367 55.657 56.048 -0.040 0.000 1.120 77 H CB 0.144 29.874 29.762 -0.055 0.000 2.131 77 H HN 0.200 nan 8.280 nan 0.000 0.549 78 L N -0.030 121.207 121.223 0.023 0.000 2.353 78 L HA -0.119 4.220 4.340 -0.002 0.000 0.220 78 L C 0.868 177.748 176.870 0.018 0.000 1.133 78 L CA 1.178 56.024 54.840 0.009 0.000 0.798 78 L CB 0.123 42.157 42.059 -0.041 0.000 0.922 78 L HN 0.458 nan 8.230 nan 0.000 0.445 79 D N -0.967 119.449 120.400 0.026 0.000 2.369 79 D HA 0.022 4.661 4.640 -0.002 0.000 0.211 79 D C 0.334 176.647 176.300 0.023 0.000 1.077 79 D CA 0.388 54.398 54.000 0.017 0.000 0.842 79 D CB 0.262 41.066 40.800 0.008 0.000 0.947 79 D HN 0.098 nan 8.370 nan 0.000 0.509 80 N N 0.714 119.440 118.700 0.043 0.000 2.687 80 N HA 0.157 4.896 4.740 -0.002 0.000 0.275 80 N C 0.755 176.279 175.510 0.023 0.000 1.789 80 N CA -0.067 52.992 53.050 0.014 0.000 0.806 80 N CB 0.221 38.700 38.487 -0.013 0.000 1.256 80 N HN -0.067 nan 8.380 nan 0.000 0.500 81 L N 0.007 121.266 121.223 0.059 0.000 2.217 81 L HA -0.002 4.337 4.340 -0.002 0.000 0.211 81 L C 2.375 179.338 176.870 0.154 0.000 1.107 81 L CA 0.847 55.781 54.840 0.156 0.000 0.783 81 L CB -0.020 42.113 42.059 0.123 0.000 0.919 81 L HN 0.362 nan 8.230 nan 0.000 0.442 82 K N 0.650 121.062 120.400 0.021 0.000 2.026 82 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 82 K C 2.005 178.563 176.600 -0.070 0.000 1.048 82 K CA 1.615 57.871 56.287 -0.053 0.000 0.929 82 K CB -0.324 32.070 32.500 -0.178 0.000 0.713 82 K HN 0.267 nan 8.250 nan 0.000 0.439 83 G N 0.215 108.958 108.800 -0.095 0.000 2.408 83 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 83 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 83 G C 1.386 176.183 174.900 -0.171 0.000 1.150 83 G CA 1.212 46.239 45.100 -0.122 0.000 0.776 83 G HN 0.378 nan 8.290 nan 0.000 0.542 84 T N 0.770 115.197 114.554 -0.213 0.000 2.699 84 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 84 T C 1.617 175.990 174.700 -0.544 0.000 1.036 84 T CA 0.987 62.837 62.100 -0.417 0.000 1.147 84 T CB -0.288 68.314 68.868 -0.443 0.000 0.862 84 T HN 0.284 nan 8.240 nan 0.000 0.446 85 F N 0.369 120.224 119.950 -0.158 0.000 2.664 85 F HA 0.510 5.035 4.527 -0.003 0.000 0.303 85 F C 2.020 177.738 175.800 -0.138 0.000 1.092 85 F CA -0.498 57.400 58.000 -0.169 0.000 1.305 85 F CB -0.227 38.647 39.000 -0.210 0.000 1.054 85 F HN 0.080 nan 8.300 nan 0.000 0.565 86 A N 0.441 123.242 122.820 -0.031 0.000 1.865 86 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 86 A C 2.422 179.993 177.584 -0.021 0.000 1.191 86 A CA 2.626 54.651 52.037 -0.021 0.000 0.623 86 A CB -1.303 17.669 19.000 -0.046 0.000 0.826 86 A HN 0.393 nan 8.150 nan 0.000 0.444 87 T N -1.648 112.878 114.554 -0.046 0.000 2.867 87 T HA -0.017 4.332 4.350 -0.002 0.000 0.268 87 T C 1.795 176.493 174.700 -0.003 0.000 1.057 87 T CA 1.392 63.473 62.100 -0.032 0.000 1.136 87 T CB -0.537 68.305 68.868 -0.042 0.000 0.874 87 T HN 0.278 nan 8.240 nan 0.000 0.466 88 L N 1.060 122.292 121.223 0.015 0.000 2.141 88 L HA -0.005 4.334 4.340 -0.002 0.000 0.209 88 L C 3.178 180.110 176.870 0.103 0.000 1.094 88 L CA 1.123 56.025 54.840 0.104 0.000 0.763 88 L CB -0.614 41.500 42.059 0.092 0.000 0.908 88 L HN 0.352 nan 8.230 nan 0.000 0.437 89 S N -0.135 115.572 115.700 0.011 0.000 2.368 89 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 89 S C 1.827 176.387 174.600 -0.066 0.000 1.029 89 S CA 1.287 59.458 58.200 -0.048 0.000 0.988 89 S CB -0.055 63.127 63.200 -0.031 0.000 0.838 89 S HN 0.444 nan 8.310 nan 0.000 0.462 90 E N 0.485 120.655 120.200 -0.049 0.000 2.085 90 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 90 E C 2.085 178.630 176.600 -0.093 0.000 0.994 90 E CA 1.411 57.764 56.400 -0.077 0.000 0.801 90 E CB -0.328 29.341 29.700 -0.050 0.000 0.743 90 E HN 0.431 nan 8.360 nan 0.000 0.453 91 L N 0.608 121.799 121.223 -0.054 0.000 1.994 91 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 91 L C 1.968 178.729 176.870 -0.182 0.000 1.071 91 L CA 2.062 56.835 54.840 -0.112 0.000 0.745 91 L CB -0.472 41.529 42.059 -0.097 0.000 0.892 91 L HN 0.057 nan 8.230 nan 0.000 0.431 92 H N -1.921 117.082 119.070 -0.112 0.000 2.462 92 H HA -0.013 4.542 4.556 -0.002 0.000 0.292 92 H C 2.097 177.397 175.328 -0.047 0.000 1.049 92 H CA 1.584 57.599 56.048 -0.056 0.000 1.334 92 H CB -0.213 29.527 29.762 -0.036 0.000 1.404 92 H HN 0.418 nan 8.280 nan 0.000 0.544 93 C N -0.493 118.735 119.300 -0.121 0.000 2.587 93 C HA 0.029 4.488 4.460 -0.002 0.000 0.287 93 C C 2.172 176.947 174.990 -0.358 0.000 1.374 93 C CA 0.169 58.911 59.018 -0.459 0.000 1.770 93 C CB 0.046 27.166 27.740 -1.033 0.000 2.137 93 C HN 0.561 nan 8.230 nan 0.000 0.550 94 D N 0.937 121.151 120.400 -0.309 0.000 2.162 94 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 94 D C 2.015 178.059 176.300 -0.427 0.000 0.967 94 D CA 1.215 55.061 54.000 -0.256 0.000 0.840 94 D CB -0.188 40.531 40.800 -0.135 0.000 0.972 94 D HN 0.351 nan 8.370 nan 0.000 0.482 95 K N 0.424 120.605 120.400 -0.365 0.000 2.141 95 K HA 0.143 4.462 4.320 -0.002 0.000 0.202 95 K C 2.009 178.389 176.600 -0.366 0.000 1.045 95 K CA 0.485 56.589 56.287 -0.304 0.000 0.971 95 K CB -0.055 32.348 32.500 -0.162 0.000 0.795 95 K HN 0.015 nan 8.250 nan 0.000 0.459 96 L N -0.234 120.801 121.223 -0.314 0.000 2.416 96 L HA 0.096 4.435 4.340 -0.002 0.000 0.216 96 L C -0.102 176.818 176.870 0.084 0.000 1.098 96 L CA 0.107 54.889 54.840 -0.097 0.000 0.840 96 L CB -0.281 41.682 42.059 -0.160 0.000 0.981 96 L HN 0.378 nan 8.230 nan 0.000 0.462 97 H N -1.086 118.082 119.070 0.163 0.000 2.770 97 H HA -0.110 4.445 4.556 -0.002 0.000 0.309 97 H C -0.005 175.494 175.328 0.285 0.000 1.206 97 H CA 0.101 56.306 56.048 0.262 0.000 1.147 97 H CB -2.225 27.664 29.762 0.211 0.000 1.422 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.390 121.437 119.914 0.222 0.000 2.572 98 V HA -0.028 4.091 4.120 -0.002 0.000 0.291 98 V C 1.339 177.458 176.094 0.043 0.000 1.039 98 V CA -0.009 62.306 62.300 0.025 0.000 1.055 98 V CB 1.504 33.254 31.823 -0.121 0.000 0.969 98 V HN 0.336 nan 8.190 nan 0.000 0.482 99 D N 7.547 127.935 120.400 -0.019 0.000 2.424 99 D HA 0.063 4.702 4.640 -0.002 0.000 0.244 99 D C -1.405 174.588 176.300 -0.512 0.000 1.134 99 D CA -1.261 52.606 54.000 -0.222 0.000 0.881 99 D CB 1.952 42.667 40.800 -0.141 0.000 1.191 99 D HN 0.310 nan 8.370 nan 0.000 0.445 100 P HA -0.102 nan 4.420 nan 0.000 0.230 100 P C 0.937 177.887 177.300 -0.583 0.000 1.158 100 P CA 0.560 63.019 63.100 -1.069 0.000 0.769 100 P CB 0.415 31.885 31.700 -0.384 0.000 0.807 101 E N 1.230 121.240 120.200 -0.316 0.000 2.171 101 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 101 E C 1.747 178.283 176.600 -0.106 0.000 0.997 101 E CA 1.317 57.626 56.400 -0.151 0.000 0.810 101 E CB -0.847 28.792 29.700 -0.103 0.000 0.738 101 E HN 0.161 nan 8.360 nan 0.000 0.467 102 N N -0.398 118.219 118.700 -0.138 0.000 2.396 102 N HA -0.109 4.630 4.740 -0.002 0.000 0.180 102 N C 1.187 176.772 175.510 0.125 0.000 1.028 102 N CA 0.757 53.816 53.050 0.015 0.000 0.893 102 N CB -0.190 38.363 38.487 0.109 0.000 0.967 102 N HN 0.236 nan 8.380 nan 0.000 0.440 103 F N 1.637 121.606 119.950 0.032 0.000 2.146 103 F HA 0.007 4.533 4.527 -0.002 0.000 0.298 103 F C 2.536 178.356 175.800 0.032 0.000 1.096 103 F CA 0.385 58.389 58.000 0.007 0.000 1.275 103 F CB -1.012 37.961 39.000 -0.046 0.000 1.008 103 F HN 0.018 nan 8.300 nan 0.000 0.480 104 R N 0.833 121.442 120.500 0.181 0.000 2.073 104 R HA -0.127 4.211 4.340 -0.002 0.000 0.234 104 R C 2.185 178.537 176.300 0.087 0.000 1.134 104 R CA 1.269 57.439 56.100 0.116 0.000 0.952 104 R CB -0.464 29.875 30.300 0.064 0.000 0.850 104 R HN 0.291 nan 8.270 nan 0.000 0.433 105 L N 0.658 121.892 121.223 0.019 0.000 2.046 105 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 105 L C 2.514 179.415 176.870 0.051 0.000 1.077 105 L CA 0.712 55.504 54.840 -0.080 0.000 0.747 105 L CB -0.510 41.314 42.059 -0.392 0.000 0.896 105 L HN 0.275 nan 8.230 nan 0.000 0.432 106 L N 0.358 121.657 121.223 0.127 0.000 2.093 106 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 106 L C 2.364 179.347 176.870 0.189 0.000 1.085 106 L CA 2.021 56.973 54.840 0.187 0.000 0.755 106 L CB -1.114 41.099 42.059 0.256 0.000 0.904 106 L HN 0.128 nan 8.230 nan 0.000 0.435 107 G N -0.641 108.299 108.800 0.234 0.000 2.440 107 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.218 107 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.218 107 G C 1.446 176.419 174.900 0.121 0.000 1.154 107 G CA 0.905 46.132 45.100 0.211 0.000 0.767 107 G HN 0.452 nan 8.290 nan 0.000 0.552 108 N N 0.157 118.931 118.700 0.123 0.000 2.270 108 N HA -0.058 4.681 4.740 -0.002 0.000 0.181 108 N C 2.331 177.898 175.510 0.095 0.000 1.016 108 N CA 0.787 53.906 53.050 0.114 0.000 0.870 108 N CB -0.343 38.217 38.487 0.121 0.000 0.979 108 N HN 0.197 nan 8.380 nan 0.000 0.431 109 V N 1.349 121.328 119.914 0.108 0.000 2.295 109 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 109 V C 2.362 178.449 176.094 -0.012 0.000 1.049 109 V CA 1.083 63.429 62.300 0.076 0.000 1.024 109 V CB -0.569 31.326 31.823 0.119 0.000 0.648 109 V HN 0.209 nan 8.190 nan 0.000 0.447 110 L N 0.123 121.319 121.223 -0.045 0.000 2.043 110 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 110 L C 2.369 179.150 176.870 -0.148 0.000 1.075 110 L CA 1.915 56.669 54.840 -0.142 0.000 0.752 110 L CB -0.618 41.271 42.059 -0.283 0.000 0.891 110 L HN 0.138 nan 8.230 nan 0.000 0.432 111 V N -1.092 118.784 119.914 -0.063 0.000 2.332 111 V HA -0.384 3.735 4.120 -0.002 0.000 0.248 111 V C 2.651 178.631 176.094 -0.190 0.000 1.055 111 V CA 1.980 64.243 62.300 -0.061 0.000 1.038 111 V CB -0.928 30.982 31.823 0.144 0.000 0.651 111 V HN 0.666 nan 8.190 nan 0.000 0.450 112 C N -0.756 118.492 119.300 -0.087 0.000 2.425 112 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 112 C C 2.747 177.652 174.990 -0.142 0.000 1.280 112 C CA 0.828 59.791 59.018 -0.092 0.000 1.744 112 C CB -0.890 26.829 27.740 -0.036 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 0.946 120.757 119.914 -0.172 0.000 2.358 113 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 113 V C 2.337 178.219 176.094 -0.354 0.000 1.047 113 V CA 1.802 63.967 62.300 -0.224 0.000 1.035 113 V CB -0.591 31.064 31.823 -0.280 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.111 121.072 121.223 -0.436 0.000 2.046 114 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 114 L C 2.746 179.258 176.870 -0.596 0.000 1.077 114 L CA 1.589 56.140 54.840 -0.482 0.000 0.747 114 L CB -0.855 40.796 42.059 -0.680 0.000 0.896 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -0.995 121.305 122.820 -0.867 0.000 1.902 115 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 115 A C 2.259 179.826 177.584 -0.029 0.000 1.181 115 A CA 1.780 53.546 52.037 -0.452 0.000 0.623 115 A CB -0.965 17.922 19.000 -0.188 0.000 0.818 115 A HN 0.543 nan 8.150 nan 0.000 0.443 116 H N -2.057 116.951 119.070 -0.102 0.000 2.389 116 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 116 H C 2.033 177.375 175.328 0.024 0.000 1.081 116 H CA 1.684 57.734 56.048 0.004 0.000 1.345 116 H CB 0.079 29.866 29.762 0.042 0.000 1.393 116 H HN 0.613 nan 8.280 nan 0.000 0.520 117 H N -1.012 117.849 119.070 -0.348 0.000 2.436 117 H HA -0.008 4.547 4.556 -0.002 0.000 0.294 117 H C 1.368 176.337 175.328 -0.597 0.000 1.048 117 H CA 1.252 56.953 56.048 -0.580 0.000 1.353 117 H CB -0.106 29.202 29.762 -0.757 0.000 1.414 117 H HN 0.341 nan 8.280 nan 0.000 0.536 118 F N -0.732 119.216 119.950 -0.003 0.000 2.731 118 F HA 0.246 4.772 4.527 -0.002 0.000 0.298 118 F C 1.898 177.733 175.800 0.058 0.000 1.106 118 F CA 0.275 58.292 58.000 0.030 0.000 1.329 118 F CB 0.375 39.425 39.000 0.084 0.000 1.100 118 F HN 0.315 nan 8.300 nan 0.000 0.592 119 G N 1.361 110.273 108.800 0.186 0.000 2.611 119 G HA2 -0.482 3.476 3.960 -0.002 0.000 0.301 119 G HA3 -0.482 3.476 3.960 -0.002 0.000 0.301 119 G C 1.142 176.165 174.900 0.205 0.000 1.233 119 G CA 0.706 45.897 45.100 0.151 0.000 0.993 119 G HN 0.320 nan 8.290 nan 0.000 0.553 120 K N 0.919 121.407 120.400 0.147 0.000 2.280 120 K HA -0.081 4.238 4.320 -0.002 0.000 0.202 120 K C 2.342 179.029 176.600 0.145 0.000 1.047 120 K CA 1.996 58.361 56.287 0.129 0.000 0.942 120 K CB -0.195 32.357 32.500 0.086 0.000 0.739 120 K HN 0.596 nan 8.250 nan 0.000 0.457 121 E N -0.349 119.960 120.200 0.181 0.000 2.268 121 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 121 E C -0.126 176.577 176.600 0.172 0.000 0.995 121 E CA 0.330 56.825 56.400 0.158 0.000 0.836 121 E CB -0.002 29.810 29.700 0.186 0.000 0.763 121 E HN 0.230 nan 8.360 nan 0.000 0.491 122 F N 2.750 122.754 119.950 0.089 0.000 2.661 122 F HA 0.089 4.615 4.527 -0.002 0.000 0.356 122 F C 0.183 176.021 175.800 0.064 0.000 1.244 122 F CA -0.205 57.836 58.000 0.069 0.000 1.290 122 F CB -0.439 38.626 39.000 0.108 0.000 1.677 122 F HN -0.150 nan 8.300 nan 0.000 0.649 123 T N 1.352 115.844 114.554 -0.104 0.000 2.766 123 T HA 0.217 4.566 4.350 -0.002 0.000 0.295 123 T C -1.595 173.010 174.700 -0.159 0.000 1.024 123 T CA -1.473 60.582 62.100 -0.075 0.000 1.018 123 T CB 1.103 69.941 68.868 -0.051 0.000 1.002 123 T HN 0.139 nan 8.240 nan 0.000 0.532 124 P HA -0.003 nan 4.420 nan 0.000 0.215 124 P C -1.485 175.754 177.300 -0.101 0.000 1.153 124 P CA 1.170 64.228 63.100 -0.071 0.000 0.853 124 P CB -1.119 30.569 31.700 -0.020 0.000 0.788 125 P HA -0.089 nan 4.420 nan 0.000 0.217 125 P C 1.573 178.800 177.300 -0.122 0.000 1.150 125 P CA 0.980 64.030 63.100 -0.084 0.000 0.832 125 P CB -0.411 31.253 31.700 -0.059 0.000 0.787 126 V N 0.065 119.867 119.914 -0.188 0.000 2.358 126 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 126 V C 2.717 178.621 176.094 -0.316 0.000 1.047 126 V CA 1.901 64.067 62.300 -0.222 0.000 1.035 126 V CB -1.224 30.435 31.823 -0.273 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.452 127 Q N 0.112 119.559 119.800 -0.589 0.000 2.096 127 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 127 Q C 2.246 178.220 176.000 -0.044 0.000 0.982 127 Q CA 2.100 57.648 55.803 -0.426 0.000 0.850 127 Q CB -0.290 28.299 28.738 -0.250 0.000 0.901 127 Q HN 0.619 nan 8.270 nan 0.000 0.422 128 A N 0.796 123.581 122.820 -0.058 0.000 1.908 128 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 128 A C 2.290 179.872 177.584 -0.003 0.000 1.181 128 A CA 1.762 53.794 52.037 -0.008 0.000 0.627 128 A CB -0.981 18.006 19.000 -0.022 0.000 0.818 128 A HN 0.584 nan 8.150 nan 0.000 0.445 129 A N -1.590 121.208 122.820 -0.036 0.000 1.902 129 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 129 A C 2.088 179.611 177.584 -0.101 0.000 1.181 129 A CA 1.552 53.538 52.037 -0.085 0.000 0.623 129 A CB -0.812 18.105 19.000 -0.139 0.000 0.818 129 A HN 0.569 nan 8.150 nan 0.000 0.443 130 Y N 0.318 120.616 120.300 -0.004 0.000 2.274 130 Y HA -0.205 4.345 4.550 -0.001 0.000 0.290 130 Y C 2.832 178.777 175.900 0.075 0.000 1.145 130 Y CA 1.755 59.896 58.100 0.068 0.000 1.203 130 Y CB -0.037 38.547 38.460 0.205 0.000 0.984 130 Y HN 0.338 nan 8.280 nan 0.000 0.533 131 Q N 0.386 120.304 119.800 0.196 0.000 2.124 131 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 131 Q C 2.033 178.084 176.000 0.084 0.000 0.977 131 Q CA 1.310 57.197 55.803 0.141 0.000 0.850 131 Q CB -0.273 28.531 28.738 0.109 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.096 120.519 120.400 0.038 0.000 2.057 132 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 132 K C 2.225 178.826 176.600 0.003 0.000 1.049 132 K CA 1.252 57.545 56.287 0.009 0.000 0.931 132 K CB -0.095 32.392 32.500 -0.022 0.000 0.714 132 K HN 0.004 nan 8.250 nan 0.000 0.440 133 V N 1.469 121.373 119.914 -0.016 0.000 2.295 133 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 133 V C 2.426 178.555 176.094 0.058 0.000 1.049 133 V CA 1.952 64.240 62.300 -0.021 0.000 1.024 133 V CB -0.538 31.223 31.823 -0.104 0.000 0.648 133 V HN 0.244 nan 8.190 nan 0.000 0.447 134 V N -0.878 119.119 119.914 0.139 0.000 2.548 134 V HA -0.049 4.070 4.120 -0.002 0.000 0.249 134 V C 2.450 178.611 176.094 0.112 0.000 1.055 134 V CA 1.692 64.118 62.300 0.211 0.000 1.065 134 V CB -1.223 30.760 31.823 0.266 0.000 0.681 134 V HN 0.370 nan 8.190 nan 0.000 0.462 135 A N 1.501 124.369 122.820 0.081 0.000 1.902 135 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 135 A C 2.388 179.983 177.584 0.018 0.000 1.181 135 A CA 1.950 54.021 52.037 0.057 0.000 0.623 135 A CB -1.478 17.554 19.000 0.053 0.000 0.818 135 A HN 0.692 nan 8.150 nan 0.000 0.443 136 G N -0.648 108.149 108.800 -0.005 0.000 2.402 136 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.216 136 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.216 136 G C 1.501 176.324 174.900 -0.129 0.000 1.162 136 G CA 1.186 46.265 45.100 -0.035 0.000 0.777 136 G HN 0.305 nan 8.290 nan 0.000 0.539 137 V N 1.567 121.352 119.914 -0.214 0.000 2.295 137 V HA -0.129 3.989 4.120 -0.002 0.000 0.246 137 V C 3.336 179.093 176.094 -0.561 0.000 1.049 137 V CA 2.035 63.985 62.300 -0.583 0.000 1.024 137 V CB -0.880 30.557 31.823 -0.643 0.000 0.648 137 V HN 0.469 nan 8.190 nan 0.000 0.447 138 A N 0.535 123.211 122.820 -0.239 0.000 1.883 138 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 138 A C 2.069 179.672 177.584 0.032 0.000 1.186 138 A CA 2.480 54.484 52.037 -0.055 0.000 0.624 138 A CB -0.929 18.142 19.000 0.119 0.000 0.822 138 A HN 0.650 nan 8.150 nan 0.000 0.444 139 N N -0.030 118.693 118.700 0.039 0.000 2.166 139 N HA -0.053 4.685 4.740 -0.002 0.000 0.186 139 N C 1.684 177.245 175.510 0.085 0.000 1.019 139 N CA 1.818 54.957 53.050 0.148 0.000 0.856 139 N CB -0.316 38.252 38.487 0.137 0.000 0.993 139 N HN 0.357 nan 8.380 nan 0.000 0.426 140 A N 0.190 122.967 122.820 -0.072 0.000 1.898 140 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 140 A C 2.083 179.592 177.584 -0.125 0.000 1.181 140 A CA 1.058 53.047 52.037 -0.081 0.000 0.620 140 A CB -0.876 18.061 19.000 -0.104 0.000 0.819 140 A HN 0.381 nan 8.150 nan 0.000 0.442 141 L N -0.472 120.545 121.223 -0.342 0.000 2.191 141 L HA 0.023 4.361 4.340 -0.002 0.000 0.212 141 L C 2.316 179.087 176.870 -0.164 0.000 1.103 141 L CA 1.740 56.324 54.840 -0.426 0.000 0.769 141 L CB -0.440 41.023 42.059 -0.993 0.000 0.908 141 L HN 0.326 nan 8.230 nan 0.000 0.438 142 A N -2.421 120.425 122.820 0.044 0.000 2.302 142 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 142 A C 1.997 179.341 177.584 -0.400 0.000 1.243 142 A CA 0.207 52.305 52.037 0.103 0.000 0.856 142 A CB -1.152 18.000 19.000 0.253 0.000 0.893 142 A HN 0.631 nan 8.150 nan 0.000 0.491 143 H N 0.383 119.252 119.070 -0.336 0.000 2.387 143 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 143 H C 0.969 176.148 175.328 -0.248 0.000 1.090 143 H CA 1.440 57.295 56.048 -0.322 0.000 1.332 143 H CB 0.241 29.948 29.762 -0.092 0.000 1.386 143 H HN 0.202 nan 8.280 nan 0.000 0.516 144 K N 0.584 120.791 120.400 -0.320 0.000 2.504 144 K HA -0.088 4.231 4.320 -0.002 0.000 0.195 144 K C 1.167 177.583 176.600 -0.308 0.000 1.036 144 K CA 0.398 56.488 56.287 -0.329 0.000 0.984 144 K CB -0.304 32.040 32.500 -0.259 0.000 0.788 144 K HN 0.460 nan 8.250 nan 0.000 0.488 145 Y N -0.313 119.873 120.300 -0.190 0.000 2.511 145 Y HA 0.038 4.587 4.550 -0.002 0.000 0.279 145 Y C 0.937 176.844 175.900 0.013 0.000 1.157 145 Y CA -0.190 57.866 58.100 -0.072 0.000 1.300 145 Y CB -0.048 38.395 38.460 -0.028 0.000 1.052 145 Y HN 0.035 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.065 119.070 -0.009 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 146 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496