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 3e1c_1_V DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 0.988 120.585 119.600 -0.004 0.000 2.446 2 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 2 M C 2.124 178.421 176.300 -0.005 0.000 1.066 2 M CA 1.542 56.840 55.300 -0.004 0.000 1.087 2 M CB -0.520 32.079 32.600 -0.002 0.000 1.406 2 M HN 0.380 nan 8.290 nan 0.000 0.459 3 Q N 0.931 120.728 119.800 -0.005 0.000 2.291 3 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 3 Q C 0.193 176.188 176.000 -0.008 0.000 0.976 3 Q CA 1.115 56.915 55.803 -0.006 0.000 0.875 3 Q CB 0.190 28.924 28.738 -0.005 0.000 0.927 3 Q HN 0.247 nan 8.270 nan 0.000 0.450 4 D N -0.475 119.919 120.400 -0.010 0.000 2.849 4 D HA 0.189 4.829 4.640 -0.000 0.000 0.314 4 D C -2.700 173.592 176.300 -0.014 0.000 1.210 4 D CA -2.000 51.992 54.000 -0.013 0.000 0.756 4 D CB 0.626 41.417 40.800 -0.015 0.000 1.222 4 D HN -0.039 nan 8.370 nan 0.000 0.521 5 P HA 0.108 nan 4.420 nan 0.000 0.267 5 P C 0.836 178.126 177.300 -0.017 0.000 1.209 5 P CA -0.348 62.744 63.100 -0.012 0.000 0.763 5 P CB 0.476 32.171 31.700 -0.008 0.000 0.816 6 I N -0.066 120.492 120.570 -0.021 0.000 3.891 6 I HA 0.351 4.521 4.170 -0.000 0.000 0.331 6 I C 1.671 177.773 176.117 -0.024 0.000 1.406 6 I CA -0.420 60.867 61.300 -0.022 0.000 1.139 6 I CB -1.142 36.843 38.000 -0.026 0.000 1.056 6 I HN 0.208 nan 8.210 nan 0.000 0.399 7 A N 2.113 124.919 122.820 -0.023 0.000 1.997 7 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 7 A C 1.895 179.467 177.584 -0.020 0.000 1.172 7 A CA 2.307 54.330 52.037 -0.023 0.000 0.645 7 A CB -1.311 17.677 19.000 -0.021 0.000 0.813 7 A HN 0.733 nan 8.150 nan 0.000 0.454 8 D N -1.630 118.761 120.400 -0.016 0.000 2.351 8 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 8 D C 1.519 177.810 176.300 -0.015 0.000 0.968 8 D CA 1.304 55.296 54.000 -0.013 0.000 0.899 8 D CB -0.292 40.502 40.800 -0.010 0.000 0.907 8 D HN 0.379 nan 8.370 nan 0.000 0.514 9 M N 0.423 120.010 119.600 -0.021 0.000 2.180 9 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 9 M C 1.593 177.880 176.300 -0.023 0.000 1.071 9 M CA 1.571 56.855 55.300 -0.026 0.000 1.096 9 M CB -0.494 32.083 32.600 -0.038 0.000 1.276 9 M HN 0.094 nan 8.290 nan 0.000 0.426 10 L N 0.019 121.226 121.223 -0.025 0.000 2.083 10 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 10 L C 2.650 179.511 176.870 -0.016 0.000 1.083 10 L CA 2.295 57.121 54.840 -0.023 0.000 0.752 10 L CB -2.701 39.341 42.059 -0.027 0.000 0.899 10 L HN 0.656 nan 8.230 nan 0.000 0.433 11 T N -1.835 112.711 114.554 -0.013 0.000 2.652 11 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 11 T C 2.113 176.810 174.700 -0.005 0.000 1.039 11 T CA 1.452 63.547 62.100 -0.009 0.000 1.153 11 T CB -0.306 68.557 68.868 -0.008 0.000 0.863 11 T HN 0.058 nan 8.240 nan 0.000 0.428 12 R N 1.992 122.489 120.500 -0.005 0.000 2.075 12 R HA 0.103 4.443 4.340 -0.000 0.000 0.232 12 R C 2.548 178.850 176.300 0.004 0.000 1.126 12 R CA 1.606 57.705 56.100 -0.001 0.000 0.963 12 R CB -1.105 29.194 30.300 -0.001 0.000 0.858 12 R HN 0.788 nan 8.270 nan 0.000 0.435 13 I N -1.338 119.233 120.570 0.003 0.000 2.394 13 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 13 I C 2.377 178.504 176.117 0.016 0.000 1.136 13 I CA 1.435 62.742 61.300 0.011 0.000 1.425 13 I CB -0.279 37.726 38.000 0.009 0.000 1.079 13 I HN 0.073 nan 8.210 nan 0.000 0.425 14 R N 1.241 121.745 120.500 0.007 0.000 2.062 14 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 14 R C 2.068 178.374 176.300 0.010 0.000 1.125 14 R CA 1.264 57.369 56.100 0.007 0.000 0.966 14 R CB -0.311 29.988 30.300 -0.002 0.000 0.861 14 R HN 0.485 nan 8.270 nan 0.000 0.433 15 N N 0.404 119.108 118.700 0.006 0.000 2.011 15 N HA -0.183 4.556 4.740 -0.000 0.000 0.199 15 N C 1.820 177.337 175.510 0.012 0.000 1.047 15 N CA 1.722 54.776 53.050 0.007 0.000 0.863 15 N CB -0.954 37.535 38.487 0.003 0.000 1.056 15 N HN 0.361 nan 8.380 nan 0.000 0.427 16 G N 1.048 109.856 108.800 0.014 0.000 2.859 16 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.236 16 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.236 16 G C 1.319 176.238 174.900 0.032 0.000 1.207 16 G CA 1.677 46.789 45.100 0.021 0.000 0.769 16 G HN 0.488 nan 8.290 nan 0.000 0.674 17 Q N 0.317 120.144 119.800 0.046 0.000 2.472 17 Q HA 0.344 4.684 4.340 -0.000 0.000 0.208 17 Q C 2.626 178.663 176.000 0.061 0.000 0.958 17 Q CA 1.042 56.888 55.803 0.071 0.000 0.932 17 Q CB -0.175 28.609 28.738 0.076 0.000 1.007 17 Q HN 0.525 nan 8.270 nan 0.000 0.508 18 A N 0.268 123.110 122.820 0.037 0.000 1.935 18 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 18 A C 1.921 179.517 177.584 0.020 0.000 1.178 18 A CA 0.858 52.910 52.037 0.026 0.000 0.640 18 A CB -0.483 18.524 19.000 0.013 0.000 0.825 18 A HN 0.398 nan 8.150 nan 0.000 0.447 19 A N 0.444 123.272 122.820 0.013 0.000 2.150 19 A HA 0.173 4.493 4.320 -0.000 0.000 0.220 19 A C 0.734 178.310 177.584 -0.013 0.000 1.356 19 A CA 0.791 52.828 52.037 -0.001 0.000 1.145 19 A CB -1.692 17.307 19.000 -0.001 0.000 0.826 19 A HN 0.833 nan 8.150 nan 0.000 0.524 20 N N -1.878 116.816 118.700 -0.010 0.000 2.853 20 N HA -0.276 4.464 4.740 -0.000 0.000 0.239 20 N C -0.063 175.375 175.510 -0.121 0.000 0.967 20 N CA 1.670 54.696 53.050 -0.040 0.000 0.973 20 N CB -1.477 36.980 38.487 -0.051 0.000 1.104 20 N HN 0.658 nan 8.380 nan 0.000 0.602 21 K N 0.588 120.939 120.400 -0.082 0.000 2.489 21 K HA 0.325 4.645 4.320 -0.000 0.000 0.278 21 K C 1.215 177.765 176.600 -0.082 0.000 1.000 21 K CA 0.478 56.710 56.287 -0.092 0.000 1.012 21 K CB 0.483 32.961 32.500 -0.037 0.000 0.903 21 K HN 0.327 nan 8.250 nan 0.000 0.485 22 A N 2.198 124.943 122.820 -0.125 0.000 2.119 22 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 22 A C 0.644 178.262 177.584 0.057 0.000 1.152 22 A CA 1.167 53.204 52.037 0.001 0.000 0.708 22 A CB 0.052 19.027 19.000 -0.041 0.000 0.805 22 A HN 0.688 nan 8.150 nan 0.000 0.460 23 A N -1.461 121.375 122.820 0.026 0.000 2.454 23 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 23 A C -1.125 176.477 177.584 0.030 0.000 1.079 23 A CA -0.437 51.621 52.037 0.036 0.000 0.731 23 A CB 1.704 20.718 19.000 0.024 0.000 1.299 23 A HN 0.993 nan 8.150 nan 0.000 0.413 24 V N 0.420 120.357 119.914 0.038 0.000 2.852 24 V HA 0.698 4.818 4.120 -0.000 0.000 0.300 24 V C -0.905 175.211 176.094 0.035 0.000 1.205 24 V CA 0.155 62.473 62.300 0.030 0.000 0.940 24 V CB 2.180 34.020 31.823 0.029 0.000 1.047 24 V HN 1.258 nan 8.190 nan 0.000 0.429 25 T N 8.100 122.671 114.554 0.027 0.000 2.876 25 T HA 0.870 5.220 4.350 -0.000 0.000 0.289 25 T C -0.618 174.095 174.700 0.021 0.000 1.014 25 T CA -0.288 61.830 62.100 0.029 0.000 0.986 25 T CB 1.092 69.976 68.868 0.027 0.000 1.021 25 T HN 0.989 nan 8.240 nan 0.000 0.458 26 M N 2.785 122.399 119.600 0.023 0.000 3.008 26 M HA 0.689 5.169 4.480 -0.000 0.000 0.271 26 M C -3.107 173.205 176.300 0.020 0.000 1.265 26 M CA -2.276 53.034 55.300 0.016 0.000 0.817 26 M CB 1.274 33.880 32.600 0.009 0.000 1.638 26 M HN 0.202 nan 8.290 nan 0.000 0.479 27 P HA 0.275 nan 4.420 nan 0.000 0.274 27 P C -0.681 176.629 177.300 0.016 0.000 1.237 27 P CA -0.177 62.934 63.100 0.017 0.000 0.793 27 P CB 1.157 32.864 31.700 0.012 0.000 0.977 28 S N 0.743 116.456 115.700 0.022 0.000 2.641 28 S HA 0.587 5.057 4.470 -0.000 0.000 0.261 28 S C -0.130 174.474 174.600 0.008 0.000 1.257 28 S CA 0.074 58.284 58.200 0.018 0.000 0.983 28 S CB -0.098 63.124 63.200 0.036 0.000 0.990 28 S HN 0.577 nan 8.310 nan 0.000 0.572 29 S N -0.243 115.459 115.700 0.002 0.000 2.614 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.280 29 S C -0.044 174.553 174.600 -0.006 0.000 1.111 29 S CA -0.490 57.709 58.200 -0.002 0.000 0.847 29 S CB 0.953 64.148 63.200 -0.008 0.000 1.079 29 S HN 0.734 nan 8.310 nan 0.000 0.452 30 K N 1.415 121.813 120.400 -0.003 0.000 2.242 30 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 30 K C 1.273 177.869 176.600 -0.006 0.000 1.045 30 K CA 2.427 58.713 56.287 -0.001 0.000 0.930 30 K CB -0.283 32.217 32.500 0.001 0.000 0.726 30 K HN 0.520 nan 8.250 nan 0.000 0.462 31 L N -1.449 119.765 121.223 -0.015 0.000 3.128 31 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 31 L C 1.192 178.035 176.870 -0.044 0.000 1.171 31 L CA 0.181 55.007 54.840 -0.024 0.000 1.008 31 L CB 0.296 42.344 42.059 -0.019 0.000 1.442 31 L HN -0.084 nan 8.230 nan 0.000 0.584 32 K N -1.079 119.291 120.400 -0.050 0.000 2.076 32 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 32 K C 1.768 178.286 176.600 -0.136 0.000 1.051 32 K CA 1.402 57.643 56.287 -0.077 0.000 0.949 32 K CB -0.126 32.339 32.500 -0.058 0.000 0.726 32 K HN 0.148 nan 8.250 nan 0.000 0.443 33 V N 1.227 121.067 119.914 -0.122 0.000 2.970 33 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 33 V C 1.952 177.928 176.094 -0.198 0.000 1.100 33 V CA 1.399 63.567 62.300 -0.220 0.000 1.122 33 V CB -0.240 31.552 31.823 -0.051 0.000 0.721 33 V HN 0.303 nan 8.190 nan 0.000 0.483 34 A N 0.615 123.376 122.820 -0.099 0.000 1.851 34 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 34 A C 2.049 179.577 177.584 -0.095 0.000 1.195 34 A CA 2.311 54.310 52.037 -0.064 0.000 0.622 34 A CB -0.665 18.317 19.000 -0.030 0.000 0.831 34 A HN 0.545 nan 8.150 nan 0.000 0.444 35 I N 0.078 120.584 120.570 -0.107 0.000 2.151 35 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 35 I C 2.974 178.997 176.117 -0.156 0.000 1.080 35 I CA 1.317 62.555 61.300 -0.104 0.000 1.339 35 I CB -0.458 37.490 38.000 -0.085 0.000 1.039 35 I HN 0.370 nan 8.210 nan 0.000 0.409 36 A N 0.702 123.332 122.820 -0.316 0.000 1.892 36 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 36 A C 2.093 179.428 177.584 -0.415 0.000 1.188 36 A CA 2.685 54.373 52.037 -0.581 0.000 0.631 36 A CB -1.168 17.098 19.000 -1.223 0.000 0.822 36 A HN 0.526 nan 8.150 nan 0.000 0.447 37 N N -0.538 118.016 118.700 -0.243 0.000 2.104 37 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 37 N C 1.498 177.063 175.510 0.093 0.000 1.024 37 N CA 1.808 54.928 53.050 0.116 0.000 0.853 37 N CB -0.242 38.319 38.487 0.124 0.000 1.008 37 N HN 0.203 nan 8.380 nan 0.000 0.424 38 V N 0.678 120.612 119.914 0.033 0.000 2.295 38 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 38 V C 2.211 178.358 176.094 0.088 0.000 1.049 38 V CA 1.435 63.768 62.300 0.054 0.000 1.024 38 V CB -0.613 31.232 31.823 0.037 0.000 0.648 38 V HN 0.347 nan 8.190 nan 0.000 0.447 39 L N -0.391 120.883 121.223 0.085 0.000 2.083 39 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 39 L C 2.601 179.552 176.870 0.136 0.000 1.083 39 L CA 1.768 56.695 54.840 0.144 0.000 0.752 39 L CB -0.547 41.572 42.059 0.101 0.000 0.899 39 L HN 0.288 nan 8.230 nan 0.000 0.433 40 K N 0.071 120.557 120.400 0.143 0.000 2.057 40 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 40 K C 2.093 178.738 176.600 0.075 0.000 1.050 40 K CA 1.399 57.773 56.287 0.145 0.000 0.935 40 K CB 0.058 32.712 32.500 0.256 0.000 0.715 40 K HN 0.255 nan 8.250 nan 0.000 0.439 41 E N 0.324 120.569 120.200 0.075 0.000 2.106 41 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 41 E C 1.193 177.790 176.600 -0.004 0.000 0.984 41 E CA 0.911 57.332 56.400 0.035 0.000 0.806 41 E CB 0.276 30.004 29.700 0.047 0.000 0.750 41 E HN 0.204 nan 8.360 nan 0.000 0.458 42 E N -0.468 119.739 120.200 0.013 0.000 2.511 42 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 42 E C 1.179 177.592 176.600 -0.313 0.000 1.066 42 E CA 0.654 57.012 56.400 -0.071 0.000 0.871 42 E CB 0.211 30.000 29.700 0.148 0.000 0.863 42 E HN 0.472 nan 8.360 nan 0.000 0.520 43 G N 1.377 110.081 108.800 -0.160 0.000 2.256 43 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.279 43 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.279 43 G C 0.746 175.531 174.900 -0.191 0.000 0.998 43 G CA 0.756 45.763 45.100 -0.156 0.000 0.720 43 G HN 0.305 nan 8.290 nan 0.000 0.521 44 F N 0.442 120.406 119.950 0.023 0.000 2.449 44 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 44 F C 2.005 177.829 175.800 0.041 0.000 1.092 44 F CA 1.027 59.044 58.000 0.027 0.000 1.446 44 F CB -0.300 38.716 39.000 0.027 0.000 1.084 44 F HN 0.566 nan 8.300 nan 0.000 0.567 45 I N -4.116 116.554 120.570 0.166 0.000 2.982 45 I HA 0.387 4.557 4.170 -0.000 0.000 0.312 45 I C 1.103 177.273 176.117 0.090 0.000 1.041 45 I CA -0.877 60.503 61.300 0.133 0.000 1.053 45 I CB 1.311 39.396 38.000 0.142 0.000 1.248 45 I HN -0.336 nan 8.210 nan 0.000 0.471 46 E N 0.854 121.109 120.200 0.092 0.000 2.051 46 E HA 0.026 4.376 4.350 -0.000 0.000 0.189 46 E C -0.372 176.271 176.600 0.072 0.000 0.979 46 E CA 1.203 57.643 56.400 0.067 0.000 0.803 46 E CB 0.053 29.797 29.700 0.073 0.000 0.761 46 E HN 0.751 nan 8.360 nan 0.000 0.451 47 D N -1.721 118.742 120.400 0.106 0.000 2.653 47 D HA 0.251 4.891 4.640 -0.000 0.000 0.258 47 D C -1.619 174.810 176.300 0.216 0.000 1.252 47 D CA -0.683 53.383 54.000 0.110 0.000 0.777 47 D CB 0.962 41.792 40.800 0.050 0.000 1.339 47 D HN -0.099 nan 8.370 nan 0.000 0.422 48 F N 0.144 120.111 119.950 0.028 0.000 2.611 48 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 48 F C -1.085 174.727 175.800 0.021 0.000 1.061 48 F CA -0.946 57.070 58.000 0.027 0.000 0.954 48 F CB 1.594 40.611 39.000 0.028 0.000 1.301 48 F HN 0.191 nan 8.300 nan 0.000 0.482 49 K N 2.600 123.035 120.400 0.059 0.000 2.413 49 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 49 K C -1.842 174.813 176.600 0.092 0.000 0.946 49 K CA -0.964 55.283 56.287 -0.068 0.000 0.823 49 K CB 1.992 34.485 32.500 -0.012 0.000 1.109 49 K HN 0.804 nan 8.250 nan 0.000 0.427 50 V N 4.195 124.115 119.914 0.010 0.000 2.405 50 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 50 V C -0.847 175.274 176.094 0.046 0.000 1.048 50 V CA -0.011 62.364 62.300 0.125 0.000 0.966 50 V CB 0.910 32.840 31.823 0.177 0.000 1.015 50 V HN 0.784 nan 8.190 nan 0.000 0.477 51 E N 5.375 125.607 120.200 0.053 0.000 2.158 51 E HA 0.672 5.022 4.350 -0.000 0.000 0.271 51 E C 0.294 176.912 176.600 0.029 0.000 0.911 51 E CA 0.235 56.653 56.400 0.031 0.000 0.767 51 E CB 1.240 30.959 29.700 0.032 0.000 1.120 51 E HN 1.087 nan 8.360 nan 0.000 0.405 52 G N 4.555 113.367 108.800 0.020 0.000 2.309 52 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.183 52 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.183 52 G C 0.539 175.450 174.900 0.018 0.000 1.063 52 G CA 0.415 45.525 45.100 0.017 0.000 0.768 52 G HN 0.757 nan 8.290 nan 0.000 0.490 53 D N -0.832 119.578 120.400 0.017 0.000 2.360 53 D HA -0.288 4.352 4.640 -0.000 0.000 0.192 53 D C 1.852 178.161 176.300 0.016 0.000 1.025 53 D CA 2.578 56.588 54.000 0.017 0.000 0.903 53 D CB -0.525 40.282 40.800 0.012 0.000 0.900 53 D HN 0.556 nan 8.370 nan 0.000 0.452 54 T N -1.295 113.267 114.554 0.013 0.000 2.759 54 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 54 T C 0.911 175.619 174.700 0.013 0.000 1.042 54 T CA 1.626 63.733 62.100 0.012 0.000 1.140 54 T CB -0.245 68.629 68.868 0.009 0.000 0.864 54 T HN 0.336 nan 8.240 nan 0.000 0.455 55 K N 1.104 121.513 120.400 0.016 0.000 3.302 55 K HA 0.220 4.540 4.320 -0.000 0.000 0.186 55 K C -2.911 173.701 176.600 0.020 0.000 1.232 55 K CA -1.029 55.267 56.287 0.016 0.000 0.756 55 K CB 1.079 33.587 32.500 0.013 0.000 1.076 55 K HN 0.221 nan 8.250 nan 0.000 0.544 56 P HA 0.138 nan 4.420 nan 0.000 0.275 56 P C -0.574 176.747 177.300 0.036 0.000 1.266 56 P CA -0.151 62.969 63.100 0.033 0.000 0.793 56 P CB 1.056 32.782 31.700 0.043 0.000 1.074 57 E N -0.839 119.386 120.200 0.042 0.000 2.281 57 E HA 0.546 4.896 4.350 -0.000 0.000 0.257 57 E C -1.019 175.623 176.600 0.071 0.000 0.971 57 E CA -0.956 55.471 56.400 0.046 0.000 0.839 57 E CB 1.158 30.881 29.700 0.038 0.000 1.238 57 E HN 0.183 nan 8.360 nan 0.000 0.412 58 L N 1.354 122.618 121.223 0.069 0.000 2.377 58 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 58 L C -1.461 175.464 176.870 0.091 0.000 0.991 58 L CA -0.008 54.885 54.840 0.089 0.000 0.851 58 L CB 1.052 43.134 42.059 0.039 0.000 1.218 58 L HN 0.438 nan 8.230 nan 0.000 0.420 59 E N 5.420 125.707 120.200 0.146 0.000 2.218 59 E HA 0.543 4.893 4.350 -0.000 0.000 0.263 59 E C -1.444 175.259 176.600 0.171 0.000 0.879 59 E CA -0.782 55.691 56.400 0.122 0.000 0.762 59 E CB 2.222 31.980 29.700 0.096 0.000 1.166 59 E HN 0.353 nan 8.360 nan 0.000 0.415 60 L N 1.972 123.270 121.223 0.126 0.000 2.329 60 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 60 L C 0.159 177.101 176.870 0.121 0.000 1.014 60 L CA -0.431 54.495 54.840 0.144 0.000 0.814 60 L CB 1.779 43.896 42.059 0.096 0.000 1.257 60 L HN 0.422 nan 8.230 nan 0.000 0.424 61 T N 4.156 118.790 114.554 0.133 0.000 2.747 61 T HA 0.458 4.808 4.350 -0.000 0.000 0.301 61 T C -0.084 174.695 174.700 0.131 0.000 0.952 61 T CA -0.366 61.804 62.100 0.118 0.000 0.983 61 T CB -0.002 68.930 68.868 0.106 0.000 0.930 61 T HN 0.072 nan 8.240 nan 0.000 0.494 62 L N 3.409 124.716 121.223 0.140 0.000 2.350 62 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 62 L C 0.876 177.873 176.870 0.211 0.000 1.099 62 L CA -0.160 54.773 54.840 0.155 0.000 0.808 62 L CB 0.726 42.864 42.059 0.133 0.000 1.149 62 L HN 0.494 nan 8.230 nan 0.000 0.442 63 K N 2.942 123.450 120.400 0.180 0.000 2.751 63 K HA 0.031 4.351 4.320 -0.000 0.000 0.252 63 K C 0.078 176.773 176.600 0.158 0.000 1.277 63 K CA -0.269 56.105 56.287 0.144 0.000 1.226 63 K CB -0.394 32.181 32.500 0.125 0.000 1.658 63 K HN 0.560 nan 8.250 nan 0.000 0.303 64 Y N 0.806 121.175 120.300 0.115 0.000 2.769 64 Y HA -0.000 4.550 4.550 -0.000 0.000 0.368 64 Y C -0.243 175.737 175.900 0.132 0.000 1.130 64 Y CA -1.101 57.059 58.100 0.100 0.000 1.435 64 Y CB -1.129 37.366 38.460 0.059 0.000 1.474 64 Y HN 0.220 nan 8.280 nan 0.000 0.464 65 F N 4.150 124.030 119.950 -0.117 0.000 2.612 65 F HA -0.016 4.511 4.527 -0.000 0.000 0.389 65 F C 1.476 177.272 175.800 -0.008 0.000 1.055 65 F CA 0.449 58.395 58.000 -0.090 0.000 1.232 65 F CB 0.391 39.355 39.000 -0.060 0.000 1.044 65 F HN 0.691 nan 8.300 nan 0.000 0.560 66 Q N 3.312 122.716 119.800 -0.659 0.000 2.243 66 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 66 Q C 0.920 176.778 176.000 -0.235 0.000 0.722 66 Q CA 1.383 56.838 55.803 -0.580 0.000 1.420 66 Q CB -2.530 25.603 28.738 -1.008 0.000 1.787 66 Q HN 2.157 nan 8.270 nan 0.000 0.653 67 G N 0.499 109.257 108.800 -0.070 0.000 2.198 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 67 G C -0.152 174.731 174.900 -0.028 0.000 1.025 67 G CA 0.777 45.887 45.100 0.016 0.000 0.769 67 G HN 0.665 nan 8.290 nan 0.000 0.507 68 K N -0.190 120.169 120.400 -0.069 0.000 2.375 68 K HA 0.742 5.061 4.320 -0.000 0.000 0.249 68 K C 0.554 177.167 176.600 0.021 0.000 0.942 68 K CA -0.358 55.908 56.287 -0.034 0.000 0.806 68 K CB 1.502 33.960 32.500 -0.070 0.000 1.227 68 K HN 0.624 nan 8.250 nan 0.000 0.430 69 A N 2.500 125.343 122.820 0.037 0.000 2.548 69 A HA 0.066 4.386 4.320 -0.000 0.000 0.247 69 A C 1.060 178.696 177.584 0.087 0.000 1.067 69 A CA -0.137 51.937 52.037 0.062 0.000 0.757 69 A CB 0.282 19.304 19.000 0.038 0.000 0.996 69 A HN 0.582 nan 8.150 nan 0.000 0.504 70 V N 3.043 123.033 119.914 0.126 0.000 2.913 70 V HA -0.169 3.951 4.120 -0.000 0.000 0.260 70 V C 1.859 178.000 176.094 0.079 0.000 1.098 70 V CA 2.149 64.545 62.300 0.160 0.000 1.121 70 V CB -0.379 31.582 31.823 0.230 0.000 0.714 70 V HN 1.033 nan 8.190 nan 0.000 0.487 71 V N -1.120 118.810 119.914 0.027 0.000 3.271 71 V HA 0.225 4.345 4.120 -0.000 0.000 0.327 71 V C 1.824 177.900 176.094 -0.030 0.000 1.389 71 V CA 0.593 62.864 62.300 -0.049 0.000 1.156 71 V CB 0.043 31.830 31.823 -0.059 0.000 1.103 71 V HN 0.631 nan 8.190 nan 0.000 0.453 72 E N 2.294 122.494 120.200 -0.001 0.000 2.267 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 72 E C 1.780 178.372 176.600 -0.014 0.000 0.998 72 E CA 1.879 58.278 56.400 -0.003 0.000 0.830 72 E CB -0.846 28.858 29.700 0.007 0.000 0.751 72 E HN 0.810 nan 8.360 nan 0.000 0.491 73 S N 0.102 115.788 115.700 -0.024 0.000 2.575 73 S HA 0.118 4.588 4.470 -0.000 0.000 0.215 73 S C 0.918 175.497 174.600 -0.034 0.000 0.966 73 S CA -0.492 57.691 58.200 -0.029 0.000 0.911 73 S CB -0.584 62.597 63.200 -0.031 0.000 0.780 73 S HN 0.392 nan 8.310 nan 0.000 0.514 74 I N 1.895 122.441 120.570 -0.040 0.000 3.058 74 I HA -0.026 4.144 4.170 -0.000 0.000 0.299 74 I C -0.080 176.040 176.117 0.005 0.000 1.238 74 I CA 0.691 61.974 61.300 -0.029 0.000 1.423 74 I CB 0.469 38.439 38.000 -0.051 0.000 1.330 74 I HN 0.232 nan 8.210 nan 0.000 0.589 75 Q N 6.874 126.703 119.800 0.049 0.000 2.483 75 Q HA 0.208 4.548 4.340 -0.000 0.000 0.245 75 Q C -1.124 174.936 176.000 0.100 0.000 0.902 75 Q CA -0.707 55.147 55.803 0.084 0.000 0.767 75 Q CB 1.088 29.889 28.738 0.104 0.000 1.341 75 Q HN 0.567 nan 8.270 nan 0.000 0.453 76 R N 3.642 124.162 120.500 0.034 0.000 2.609 76 R HA 0.075 4.415 4.340 -0.000 0.000 0.271 76 R C 0.750 177.054 176.300 0.007 0.000 1.403 76 R CA 0.166 56.267 56.100 0.001 0.000 1.138 76 R CB -0.485 29.803 30.300 -0.020 0.000 1.142 76 R HN 0.524 nan 8.270 nan 0.000 0.559 77 V N 2.491 122.413 119.914 0.013 0.000 2.283 77 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 77 V C 0.953 177.022 176.094 -0.042 0.000 1.039 77 V CA 1.530 63.839 62.300 0.015 0.000 1.016 77 V CB 0.085 31.952 31.823 0.072 0.000 0.650 77 V HN 0.694 nan 8.190 nan 0.000 0.449 78 S N 1.887 117.531 115.700 -0.092 0.000 2.549 78 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 78 S C -0.011 174.537 174.600 -0.086 0.000 1.320 78 S CA -0.551 57.580 58.200 -0.115 0.000 1.058 78 S CB 0.013 63.110 63.200 -0.172 0.000 0.882 78 S HN 0.729 nan 8.310 nan 0.000 0.498 79 R N 3.126 123.578 120.500 -0.081 0.000 2.810 79 R HA 0.586 4.926 4.340 -0.000 0.000 0.266 79 R C -3.563 172.709 176.300 -0.047 0.000 1.061 79 R CA -2.208 53.859 56.100 -0.054 0.000 0.943 79 R CB -0.467 29.809 30.300 -0.040 0.000 1.237 79 R HN 0.329 nan 8.270 nan 0.000 0.459 80 P HA 0.181 nan 4.420 nan 0.000 0.276 80 P C 0.611 177.901 177.300 -0.017 0.000 1.230 80 P CA 1.487 64.575 63.100 -0.021 0.000 0.776 80 P CB 0.816 32.507 31.700 -0.014 0.000 0.888 81 G N 2.846 111.640 108.800 -0.009 0.000 2.779 81 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.230 81 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.230 81 G C 0.142 175.040 174.900 -0.002 0.000 1.243 81 G CA 0.200 45.300 45.100 0.001 0.000 0.769 81 G HN 0.576 nan 8.290 nan 0.000 0.516 82 L N 3.092 124.303 121.223 -0.020 0.000 2.536 82 L HA 0.581 4.921 4.340 -0.000 0.000 0.242 82 L C 0.993 177.812 176.870 -0.086 0.000 1.280 82 L CA -0.939 53.882 54.840 -0.033 0.000 1.221 82 L CB -0.199 41.844 42.059 -0.026 0.000 1.449 82 L HN 0.235 nan 8.230 nan 0.000 0.405 83 R N 2.302 122.726 120.500 -0.126 0.000 2.861 83 R HA 0.244 4.584 4.340 -0.000 0.000 0.268 83 R C -0.322 175.702 176.300 -0.461 0.000 1.027 83 R CA 0.131 56.031 56.100 -0.334 0.000 1.163 83 R CB 0.071 30.146 30.300 -0.375 0.000 1.060 83 R HN 0.495 nan 8.270 nan 0.000 0.483 84 I N 2.146 122.330 120.570 -0.644 0.000 2.563 84 I HA 0.261 4.431 4.170 -0.000 0.000 0.276 84 I C -0.806 175.034 176.117 -0.461 0.000 1.074 84 I CA -0.515 60.513 61.300 -0.452 0.000 1.124 84 I CB 0.579 38.445 38.000 -0.222 0.000 1.225 84 I HN 0.320 nan 8.210 nan 0.000 0.482 85 Y N 4.654 124.940 120.300 -0.023 0.000 2.342 85 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 85 Y C 0.287 176.177 175.900 -0.017 0.000 1.067 85 Y CA -0.802 57.285 58.100 -0.022 0.000 1.128 85 Y CB 1.631 40.082 38.460 -0.015 0.000 1.200 85 Y HN 0.294 nan 8.280 nan 0.000 0.464 86 K N 3.322 123.809 120.400 0.146 0.000 2.513 86 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 86 K C -0.788 175.848 176.600 0.060 0.000 0.939 86 K CA -0.920 55.411 56.287 0.074 0.000 0.793 86 K CB 2.408 34.930 32.500 0.037 0.000 1.241 86 K HN 0.738 nan 8.250 nan 0.000 0.431 87 R N 1.109 121.636 120.500 0.045 0.000 2.827 87 R HA 0.029 4.369 4.340 -0.000 0.000 0.269 87 R C 1.642 177.957 176.300 0.026 0.000 1.048 87 R CA -0.026 56.092 56.100 0.030 0.000 1.173 87 R CB 0.456 30.770 30.300 0.023 0.000 1.070 87 R HN 0.613 nan 8.270 nan 0.000 0.498 88 K N 0.812 121.224 120.400 0.020 0.000 2.286 88 K HA -0.227 4.093 4.320 -0.000 0.000 0.203 88 K C 0.461 177.072 176.600 0.018 0.000 1.045 88 K CA 2.369 58.666 56.287 0.017 0.000 0.935 88 K CB -0.036 32.471 32.500 0.013 0.000 0.737 88 K HN 0.741 nan 8.250 nan 0.000 0.460 89 D N -0.268 120.143 120.400 0.019 0.000 2.392 89 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 89 D C 1.244 177.558 176.300 0.024 0.000 1.046 89 D CA 0.039 54.051 54.000 0.020 0.000 0.865 89 D CB 0.278 41.088 40.800 0.016 0.000 0.969 89 D HN 0.392 nan 8.370 nan 0.000 0.509 90 E N 0.234 120.450 120.200 0.027 0.000 2.250 90 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 90 E C 0.597 177.219 176.600 0.038 0.000 0.986 90 E CA -0.165 56.254 56.400 0.033 0.000 0.849 90 E CB 0.417 30.138 29.700 0.035 0.000 0.797 90 E HN 0.327 nan 8.360 nan 0.000 0.482 91 L N 2.860 124.103 121.223 0.032 0.000 2.554 91 L HA -0.018 4.322 4.340 -0.000 0.000 0.293 91 L C -1.985 174.913 176.870 0.046 0.000 1.252 91 L CA -1.086 53.772 54.840 0.030 0.000 0.862 91 L CB -0.383 41.689 42.059 0.022 0.000 1.113 91 L HN -0.159 nan 8.230 nan 0.000 0.510 92 P HA 0.023 nan 4.420 nan 0.000 0.269 92 P C -0.629 176.717 177.300 0.078 0.000 1.217 92 P CA 0.248 63.410 63.100 0.104 0.000 0.783 92 P CB 0.387 32.179 31.700 0.153 0.000 0.898 93 K N 0.286 120.734 120.400 0.081 0.000 3.054 93 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 93 K C 0.002 176.631 176.600 0.048 0.000 1.126 93 K CA -0.218 56.102 56.287 0.054 0.000 1.023 93 K CB 0.471 32.996 32.500 0.042 0.000 0.722 93 K HN 0.265 nan 8.250 nan 0.000 0.441 94 V N -2.085 117.865 119.914 0.060 0.000 3.441 94 V HA 0.225 4.345 4.120 -0.000 0.000 0.300 94 V C 0.943 177.053 176.094 0.027 0.000 1.091 94 V CA -0.881 61.446 62.300 0.044 0.000 1.099 94 V CB 0.159 32.024 31.823 0.069 0.000 1.138 94 V HN 0.405 nan 8.190 nan 0.000 0.471 95 M N 0.645 120.250 119.600 0.009 0.000 2.983 95 M HA -0.271 4.209 4.480 -0.000 0.000 0.168 95 M C 1.178 177.485 176.300 0.012 0.000 1.270 95 M CA 1.253 56.557 55.300 0.007 0.000 0.758 95 M CB -2.807 29.803 32.600 0.017 0.000 1.227 95 M HN 2.173 nan 8.290 nan 0.000 0.722 96 A N -0.863 121.961 122.820 0.007 0.000 3.052 96 A HA -0.085 4.235 4.320 -0.000 0.000 0.271 96 A C 1.769 179.362 177.584 0.014 0.000 1.246 96 A CA 2.280 54.322 52.037 0.008 0.000 0.966 96 A CB -1.971 17.032 19.000 0.006 0.000 1.024 96 A HN 2.428 nan 8.150 nan 0.000 0.736 97 G N -3.699 105.113 108.800 0.021 0.000 2.227 97 G HA2 0.001 3.961 3.960 -0.000 0.000 0.168 97 G HA3 0.001 3.961 3.960 -0.000 0.000 0.168 97 G C 0.602 175.520 174.900 0.031 0.000 1.006 97 G CA 0.628 45.743 45.100 0.025 0.000 0.684 97 G HN 1.421 nan 8.290 nan 0.000 0.489 98 L N 1.198 122.441 121.223 0.034 0.000 2.131 98 L HA 0.548 4.888 4.340 -0.000 0.000 0.206 98 L C 1.627 178.535 176.870 0.063 0.000 1.087 98 L CA 2.811 57.678 54.840 0.044 0.000 0.767 98 L CB -0.249 41.835 42.059 0.042 0.000 0.917 98 L HN 1.762 nan 8.230 nan 0.000 0.441 99 G N -0.364 108.474 108.800 0.064 0.000 2.733 99 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 99 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 99 G C -0.576 174.387 174.900 0.104 0.000 1.373 99 G CA -0.161 44.987 45.100 0.080 0.000 0.838 99 G HN 0.833 nan 8.290 nan 0.000 0.588 100 I N -1.878 118.748 120.570 0.093 0.000 3.191 100 I HA 1.004 5.174 4.170 -0.000 0.000 0.313 100 I C 0.079 176.230 176.117 0.056 0.000 1.193 100 I CA -0.997 60.356 61.300 0.087 0.000 0.968 100 I CB 1.905 39.990 38.000 0.143 0.000 1.262 100 I HN 1.894 nan 8.210 nan 0.000 0.456 101 A N 2.100 124.952 122.820 0.054 0.000 2.485 101 A HA 0.902 5.222 4.320 -0.000 0.000 0.292 101 A C -1.356 176.222 177.584 -0.010 0.000 1.147 101 A CA -0.750 51.299 52.037 0.020 0.000 0.750 101 A CB 1.938 20.949 19.000 0.018 0.000 1.331 101 A HN 0.593 nan 8.150 nan 0.000 0.419 102 V N 0.949 120.833 119.914 -0.050 0.000 2.531 102 V HA 0.607 4.727 4.120 -0.000 0.000 0.301 102 V C -0.099 175.950 176.094 -0.075 0.000 1.034 102 V CA -0.321 61.953 62.300 -0.043 0.000 0.865 102 V CB 1.300 33.102 31.823 -0.034 0.000 0.995 102 V HN 1.208 nan 8.190 nan 0.000 0.424 103 V N 2.163 122.047 119.914 -0.051 0.000 3.158 103 V HA 0.892 5.012 4.120 -0.000 0.000 0.315 103 V C -0.263 175.817 176.094 -0.024 0.000 1.148 103 V CA -0.631 61.639 62.300 -0.050 0.000 1.042 103 V CB 2.448 34.248 31.823 -0.039 0.000 1.101 103 V HN 0.725 nan 8.190 nan 0.000 0.448 104 S N 0.739 116.433 115.700 -0.010 0.000 2.707 104 S HA 0.753 5.223 4.470 -0.000 0.000 0.303 104 S C -0.347 174.275 174.600 0.036 0.000 1.132 104 S CA -0.298 57.909 58.200 0.011 0.000 1.046 104 S CB 1.428 64.635 63.200 0.011 0.000 1.004 104 S HN 1.221 nan 8.310 nan 0.000 0.483 105 T N 0.327 114.898 114.554 0.028 0.000 2.626 105 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 105 T C 0.950 175.659 174.700 0.016 0.000 0.983 105 T CA -0.349 61.767 62.100 0.028 0.000 1.059 105 T CB 1.357 70.239 68.868 0.023 0.000 1.396 105 T HN 0.323 nan 8.240 nan 0.000 0.519 106 S N 0.132 115.836 115.700 0.007 0.000 2.641 106 S HA 0.066 4.536 4.470 -0.000 0.000 0.239 106 S C 0.675 175.277 174.600 0.004 0.000 0.972 106 S CA 0.821 59.022 58.200 0.001 0.000 0.954 106 S CB -0.441 62.755 63.200 -0.007 0.000 0.767 106 S HN 0.400 nan 8.310 nan 0.000 0.539 107 K N 0.215 120.619 120.400 0.007 0.000 2.609 107 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 107 K C 0.500 177.106 176.600 0.011 0.000 1.144 107 K CA 0.481 56.773 56.287 0.008 0.000 1.084 107 K CB 0.683 33.188 32.500 0.008 0.000 0.877 107 K HN 0.341 nan 8.250 nan 0.000 0.540 108 G N 0.257 109.063 108.800 0.011 0.000 2.396 108 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 108 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 108 G C -1.125 173.780 174.900 0.009 0.000 1.248 108 G CA -0.686 44.420 45.100 0.011 0.000 1.033 108 G HN -0.106 nan 8.290 nan 0.000 0.502 109 V N 2.337 122.254 119.914 0.006 0.000 2.607 109 V HA 0.779 4.899 4.120 -0.000 0.000 0.289 109 V C 0.881 176.979 176.094 0.007 0.000 1.053 109 V CA 0.758 63.059 62.300 0.001 0.000 0.996 109 V CB 1.077 32.895 31.823 -0.008 0.000 0.995 109 V HN 1.402 nan 8.190 nan 0.000 0.476 110 M N 2.607 122.211 119.600 0.007 0.000 2.949 110 M HA 0.463 4.943 4.480 -0.000 0.000 0.270 110 M C -0.557 175.750 176.300 0.013 0.000 1.221 110 M CA -0.571 54.738 55.300 0.015 0.000 0.818 110 M CB 1.523 34.134 32.600 0.017 0.000 1.635 110 M HN 0.632 nan 8.290 nan 0.000 0.492 111 T N -0.686 113.883 114.554 0.026 0.000 2.899 111 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 111 T C 1.058 175.770 174.700 0.020 0.000 1.033 111 T CA 0.381 62.498 62.100 0.028 0.000 1.084 111 T CB 0.481 69.380 68.868 0.053 0.000 0.979 111 T HN 0.731 nan 8.240 nan 0.000 0.532 112 D N 2.934 123.343 120.400 0.015 0.000 2.347 112 D HA -0.348 4.292 4.640 -0.000 0.000 0.189 112 D C 1.737 178.052 176.300 0.025 0.000 1.020 112 D CA 1.844 55.854 54.000 0.017 0.000 0.875 112 D CB -0.421 40.394 40.800 0.025 0.000 0.928 112 D HN 0.741 nan 8.370 nan 0.000 0.454 113 R N 0.782 121.303 120.500 0.034 0.000 2.083 113 R HA 0.005 4.345 4.340 -0.000 0.000 0.237 113 R C 2.668 178.984 176.300 0.027 0.000 1.137 113 R CA 1.651 57.771 56.100 0.034 0.000 0.951 113 R CB -0.563 29.762 30.300 0.042 0.000 0.851 113 R HN 0.398 nan 8.270 nan 0.000 0.434 114 A N 1.089 123.925 122.820 0.027 0.000 1.968 114 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 114 A C 2.333 179.928 177.584 0.018 0.000 1.169 114 A CA 1.272 53.322 52.037 0.022 0.000 0.638 114 A CB -0.330 18.684 19.000 0.024 0.000 0.812 114 A HN 0.372 nan 8.150 nan 0.000 0.446 115 A N -0.123 122.707 122.820 0.017 0.000 1.897 115 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 115 A C 2.218 179.811 177.584 0.015 0.000 1.181 115 A CA 1.227 53.273 52.037 0.015 0.000 0.620 115 A CB -0.422 18.586 19.000 0.012 0.000 0.821 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 R N -0.740 119.770 120.500 0.017 0.000 2.080 116 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 116 R C 2.586 178.895 176.300 0.015 0.000 1.137 116 R CA 1.867 57.978 56.100 0.017 0.000 0.943 116 R CB -0.414 29.898 30.300 0.020 0.000 0.846 116 R HN 0.736 nan 8.270 nan 0.000 0.431 117 Q N 0.216 120.026 119.800 0.015 0.000 2.096 117 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 117 Q C 2.023 178.030 176.000 0.011 0.000 0.982 117 Q CA 1.708 57.519 55.803 0.013 0.000 0.850 117 Q CB -0.116 28.630 28.738 0.013 0.000 0.901 117 Q HN 0.398 nan 8.270 nan 0.000 0.422 118 A N 0.167 122.993 122.820 0.011 0.000 2.084 118 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 118 A C 1.550 179.139 177.584 0.008 0.000 1.161 118 A CA 1.481 53.524 52.037 0.010 0.000 0.653 118 A CB -1.072 17.934 19.000 0.010 0.000 0.802 118 A HN 0.716 nan 8.150 nan 0.000 0.457 119 G N -1.748 107.058 108.800 0.009 0.000 2.225 119 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 119 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 119 G C -0.110 174.795 174.900 0.008 0.000 1.060 119 G CA 0.488 45.593 45.100 0.009 0.000 0.833 119 G HN 0.546 nan 8.290 nan 0.000 0.498 120 L N -0.553 120.676 121.223 0.010 0.000 2.322 120 L HA 0.820 5.160 4.340 -0.000 0.000 0.269 120 L C 1.278 178.156 176.870 0.014 0.000 1.012 120 L CA -0.656 54.190 54.840 0.010 0.000 0.815 120 L CB 1.661 43.726 42.059 0.010 0.000 1.295 120 L HN 0.229 nan 8.230 nan 0.000 0.438 121 G N -0.647 108.162 108.800 0.015 0.000 2.532 121 G HA2 0.752 4.712 3.960 -0.000 0.000 0.291 121 G HA3 0.752 4.712 3.960 -0.000 0.000 0.291 121 G C -0.385 174.537 174.900 0.037 0.000 1.349 121 G CA -0.013 45.103 45.100 0.025 0.000 1.038 121 G HN 0.949 nan 8.290 nan 0.000 0.518 122 G N -1.610 107.232 108.800 0.069 0.000 2.341 122 G HA2 0.382 4.342 3.960 -0.000 0.000 0.293 122 G HA3 0.382 4.342 3.960 -0.000 0.000 0.293 122 G C -1.350 173.644 174.900 0.157 0.000 1.298 122 G CA -0.433 44.733 45.100 0.110 0.000 0.868 122 G HN 0.734 nan 8.290 nan 0.000 0.540 123 E N -0.174 120.122 120.200 0.160 0.000 2.360 123 E HA 0.398 4.747 4.350 -0.000 0.000 0.269 123 E C 0.410 176.957 176.600 -0.089 0.000 1.022 123 E CA -0.380 56.021 56.400 0.002 0.000 0.887 123 E CB 0.451 30.162 29.700 0.018 0.000 0.990 123 E HN 0.301 nan 8.360 nan 0.000 0.426 124 I N 7.580 128.044 120.570 -0.177 0.000 2.257 124 I HA 0.011 4.181 4.170 -0.000 0.000 0.290 124 I C 0.931 176.901 176.117 -0.245 0.000 1.137 124 I CA -0.301 60.859 61.300 -0.232 0.000 1.255 124 I CB -0.628 37.190 38.000 -0.303 0.000 1.485 124 I HN 0.664 nan 8.210 nan 0.000 0.534 125 I N 3.437 123.899 120.570 -0.179 0.000 2.091 125 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 125 I C 1.119 177.142 176.117 -0.157 0.000 1.061 125 I CA 1.379 62.595 61.300 -0.141 0.000 1.317 125 I CB -0.606 37.337 38.000 -0.094 0.000 1.031 125 I HN 0.636 nan 8.210 nan 0.000 0.401 126 C N -1.305 117.887 119.300 -0.180 0.000 2.832 126 C HA 0.437 4.897 4.460 -0.000 0.000 0.383 126 C C -0.497 174.411 174.990 -0.137 0.000 1.046 126 C CA -1.394 57.542 59.018 -0.136 0.000 1.242 126 C CB -0.386 27.316 27.740 -0.064 0.000 1.693 126 C HN 0.291 nan 8.230 nan 0.000 0.497 127 Y N 3.232 123.504 120.300 -0.047 0.000 2.784 127 Y HA 0.217 4.767 4.550 -0.000 0.000 0.355 127 Y C 1.600 177.454 175.900 -0.077 0.000 1.198 127 Y CA 0.131 58.201 58.100 -0.050 0.000 1.588 127 Y CB -0.013 38.423 38.460 -0.041 0.000 1.220 127 Y HN 0.651 nan 8.280 nan 0.000 0.517 128 V N 2.796 122.721 119.914 0.018 0.000 2.231 128 V HA -0.202 3.918 4.120 -0.000 0.000 0.240 128 V C 1.731 177.749 176.094 -0.126 0.000 1.039 128 V CA 1.269 63.502 62.300 -0.111 0.000 0.998 128 V CB -0.877 30.797 31.823 -0.249 0.000 0.639 128 V HN 0.847 nan 8.190 nan 0.000 0.451 129 A N 0.000 122.754 122.820 -0.111 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 129 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486