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 3d89_1_A DATA FIRST_RESID 14 DATA SEQUENCE KYTSVCVGRE EDIRKSERMT AVVHDREVVI FYHKGEYHAM DIRCYHSGGP DATA SEQUENCE LHLGEIEDFN GQSCIVCPWH KYKITLATGE GLYQSINPXX XXXKPKWCSK DATA SEQUENCE GVKQRIHTVK VDNGNIYVTL SKEPFKCDSD YYATGEFKVI Q 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.159 176.600 -0.736 0.000 0.988 14 K CA 0.000 55.851 56.287 -0.727 0.000 0.838 14 K CB 0.000 32.014 32.500 -0.810 0.000 1.064 15 Y N 0.545 120.771 120.300 -0.124 0.000 2.713 15 Y HA 0.304 4.854 4.550 -0.000 0.000 0.269 15 Y C 0.136 176.083 175.900 0.078 0.000 1.106 15 Y CA -0.295 57.821 58.100 0.028 0.000 1.174 15 Y CB 1.711 40.185 38.460 0.024 0.000 1.186 15 Y HN 0.048 nan 8.280 nan 0.000 0.555 16 T N -0.726 113.959 114.554 0.219 0.000 2.942 16 T HA 0.280 4.630 4.350 0.000 0.000 0.289 16 T C 0.134 174.958 174.700 0.207 0.000 1.044 16 T CA -0.889 61.321 62.100 0.182 0.000 1.023 16 T CB 1.338 70.271 68.868 0.108 0.000 1.123 16 T HN 0.023 nan 8.240 nan 0.000 0.512 17 S N 1.347 117.118 115.700 0.120 0.000 2.715 17 S HA 0.084 4.554 4.470 0.000 0.000 0.318 17 S C -0.055 174.611 174.600 0.110 0.000 1.242 17 S CA -0.299 57.973 58.200 0.120 0.000 1.044 17 S CB -0.172 63.071 63.200 0.071 0.000 0.760 17 S HN 0.462 nan 8.310 nan 0.000 0.501 18 V N 3.706 123.642 119.914 0.037 0.000 2.448 18 V HA 0.232 4.353 4.120 0.000 0.000 0.295 18 V C 0.356 176.444 176.094 -0.010 0.000 1.025 18 V CA -1.007 61.265 62.300 -0.047 0.000 0.859 18 V CB 1.559 33.227 31.823 -0.259 0.000 0.988 18 V HN 1.066 nan 8.190 nan 0.000 0.431 19 C N 6.239 125.511 119.300 -0.048 0.000 2.624 19 C HA 0.331 4.791 4.460 0.000 0.000 0.397 19 C C 1.643 176.473 174.990 -0.266 0.000 1.331 19 C CA 0.245 59.048 59.018 -0.357 0.000 1.716 19 C CB -0.435 27.071 27.740 -0.389 0.000 2.452 19 C HN 0.889 nan 8.230 nan 0.000 0.586 20 V N 4.853 124.600 119.914 -0.279 0.000 3.660 20 V HA 0.635 4.755 4.120 0.000 0.000 0.276 20 V C 0.946 176.933 176.094 -0.178 0.000 1.317 20 V CA 0.964 63.151 62.300 -0.189 0.000 1.097 20 V CB -0.890 30.842 31.823 -0.152 0.000 0.863 20 V HN 1.447 nan 8.190 nan 0.000 0.438 21 G N 0.190 108.853 108.800 -0.229 0.000 2.339 21 G HA2 0.204 4.164 3.960 0.000 0.000 0.275 21 G HA3 0.204 4.164 3.960 0.000 0.000 0.275 21 G C -1.209 173.568 174.900 -0.204 0.000 1.323 21 G CA -0.653 44.337 45.100 -0.183 0.000 0.927 21 G HN 0.364 nan 8.290 nan 0.000 0.486 22 R N 0.344 120.758 120.500 -0.143 0.000 2.312 22 R HA 0.426 4.766 4.340 0.000 0.000 0.311 22 R C 1.364 177.594 176.300 -0.115 0.000 1.004 22 R CA -0.094 55.931 56.100 -0.125 0.000 0.902 22 R CB 1.182 31.430 30.300 -0.087 0.000 1.073 22 R HN 0.756 nan 8.270 nan 0.000 0.457 23 E N 2.602 122.727 120.200 -0.126 0.000 2.114 23 E HA -0.287 4.063 4.350 0.000 0.000 0.199 23 E C 0.680 177.229 176.600 -0.084 0.000 1.008 23 E CA 1.908 58.244 56.400 -0.107 0.000 0.810 23 E CB 0.258 29.903 29.700 -0.092 0.000 0.739 23 E HN 0.655 nan 8.360 nan 0.000 0.456 24 E N 0.100 120.258 120.200 -0.070 0.000 2.153 24 E HA -0.204 4.146 4.350 0.000 0.000 0.194 24 E C 1.467 178.037 176.600 -0.050 0.000 0.988 24 E CA 1.305 57.670 56.400 -0.058 0.000 0.811 24 E CB -0.118 29.557 29.700 -0.042 0.000 0.746 24 E HN 0.483 nan 8.360 nan 0.000 0.466 25 D N -0.047 120.324 120.400 -0.048 0.000 2.340 25 D HA -0.053 4.587 4.640 0.000 0.000 0.220 25 D C 1.477 177.766 176.300 -0.019 0.000 1.039 25 D CA 0.240 54.220 54.000 -0.033 0.000 0.866 25 D CB 0.034 40.812 40.800 -0.036 0.000 0.913 25 D HN 0.211 nan 8.370 nan 0.000 0.523 26 I N -0.843 119.714 120.570 -0.021 0.000 4.139 26 I HA 0.152 4.322 4.170 0.000 0.000 0.320 26 I C 1.903 178.018 176.117 -0.004 0.000 1.290 26 I CA -0.280 61.032 61.300 0.019 0.000 1.253 26 I CB 0.302 38.352 38.000 0.083 0.000 1.122 26 I HN -0.161 nan 8.210 nan 0.000 0.421 27 R N 0.958 121.395 120.500 -0.105 0.000 2.081 27 R HA -0.212 4.129 4.340 0.000 0.000 0.235 27 R C 2.110 178.417 176.300 0.011 0.000 1.131 27 R CA 1.471 57.475 56.100 -0.160 0.000 0.960 27 R CB -0.237 29.922 30.300 -0.235 0.000 0.856 27 R HN 0.239 nan 8.270 nan 0.000 0.436 28 K N 0.888 121.293 120.400 0.009 0.000 1.977 28 K HA -0.172 4.148 4.320 0.000 0.000 0.218 28 K C 2.149 178.786 176.600 0.062 0.000 1.051 28 K CA 2.314 58.621 56.287 0.033 0.000 0.953 28 K CB -0.181 32.330 32.500 0.018 0.000 0.727 28 K HN 0.168 nan 8.250 nan 0.000 0.445 29 S N -0.426 115.313 115.700 0.065 0.000 2.489 29 S HA -0.031 4.439 4.470 0.000 0.000 0.228 29 S C 0.494 175.172 174.600 0.130 0.000 0.995 29 S CA 1.004 59.255 58.200 0.084 0.000 0.934 29 S CB -0.157 63.085 63.200 0.070 0.000 0.771 29 S HN 0.472 nan 8.310 nan 0.000 0.522 30 E N 0.108 120.406 120.200 0.164 0.000 3.547 30 E HA -0.252 4.098 4.350 0.000 0.000 0.300 30 E C 0.149 176.917 176.600 0.280 0.000 0.857 30 E CA 1.214 57.768 56.400 0.257 0.000 1.039 30 E CB -1.044 28.810 29.700 0.258 0.000 1.524 30 E HN 0.938 nan 8.360 nan 0.000 0.457 31 R N -0.164 120.451 120.500 0.192 0.000 2.663 31 R HA 0.695 5.035 4.340 0.000 0.000 0.267 31 R C -0.795 175.528 176.300 0.039 0.000 1.038 31 R CA -0.801 55.369 56.100 0.116 0.000 0.886 31 R CB 1.286 31.671 30.300 0.141 0.000 1.249 31 R HN 0.074 nan 8.270 nan 0.000 0.463 32 M N -0.148 119.429 119.600 -0.039 0.000 2.578 32 M HA 0.476 4.956 4.480 0.000 0.000 0.276 32 M C -1.261 174.978 176.300 -0.102 0.000 1.245 32 M CA -0.714 54.561 55.300 -0.042 0.000 0.871 32 M CB 2.558 35.142 32.600 -0.026 0.000 1.722 32 M HN 0.781 nan 8.290 nan 0.000 0.473 33 T N -0.210 114.285 114.554 -0.099 0.000 2.944 33 T HA 0.980 5.330 4.350 0.000 0.000 0.284 33 T C -0.362 174.267 174.700 -0.117 0.000 1.010 33 T CA -0.191 61.822 62.100 -0.144 0.000 1.025 33 T CB 1.787 70.526 68.868 -0.215 0.000 1.079 33 T HN 1.301 nan 8.240 nan 0.000 0.516 34 A N 0.898 123.645 122.820 -0.120 0.000 2.609 34 A HA 0.695 5.016 4.320 0.000 0.000 0.291 34 A C -1.108 176.408 177.584 -0.113 0.000 1.096 34 A CA -0.853 51.117 52.037 -0.111 0.000 0.684 34 A CB 1.590 20.522 19.000 -0.113 0.000 1.282 34 A HN 0.875 nan 8.150 nan 0.000 0.412 35 V N 1.136 120.985 119.914 -0.108 0.000 2.370 35 V HA 0.488 4.608 4.120 0.000 0.000 0.279 35 V C -0.593 175.415 176.094 -0.144 0.000 1.029 35 V CA -0.330 61.906 62.300 -0.107 0.000 0.870 35 V CB 1.261 33.037 31.823 -0.078 0.000 0.984 35 V HN 0.627 nan 8.190 nan 0.000 0.451 36 V N 5.831 125.641 119.914 -0.172 0.000 2.376 36 V HA 0.438 4.558 4.120 0.000 0.000 0.287 36 V C 0.081 176.037 176.094 -0.229 0.000 1.015 36 V CA -0.662 61.471 62.300 -0.277 0.000 0.834 36 V CB 0.818 32.473 31.823 -0.281 0.000 1.001 36 V HN 1.019 nan 8.190 nan 0.000 0.428 37 H N 3.951 122.955 119.070 -0.111 0.000 2.527 37 H HA -0.171 4.386 4.556 0.002 0.000 0.321 37 H C 0.870 176.132 175.328 -0.110 0.000 1.092 37 H CA 1.040 57.017 56.048 -0.119 0.000 1.118 37 H CB -1.258 28.401 29.762 -0.172 0.000 1.536 37 H HN 1.032 nan 8.280 nan 0.000 0.407 38 D N -1.971 118.429 120.400 -0.001 0.000 3.077 38 D HA -0.220 4.420 4.640 0.000 0.000 0.217 38 D C 0.629 176.915 176.300 -0.023 0.000 1.162 38 D CA 1.223 55.215 54.000 -0.013 0.000 0.943 38 D CB -0.468 40.330 40.800 -0.003 0.000 1.122 38 D HN 0.582 nan 8.370 nan 0.000 0.413 39 R N 0.955 121.423 120.500 -0.052 0.000 2.343 39 R HA 0.313 4.654 4.340 0.000 0.000 0.320 39 R C -0.274 175.980 176.300 -0.078 0.000 0.956 39 R CA -0.374 55.690 56.100 -0.061 0.000 0.836 39 R CB 1.317 31.557 30.300 -0.100 0.000 1.151 39 R HN 0.005 nan 8.270 nan 0.000 0.450 40 E N 3.705 123.879 120.200 -0.044 0.000 2.229 40 E HA 0.225 4.576 4.350 0.000 0.000 0.283 40 E C -0.741 175.830 176.600 -0.048 0.000 1.030 40 E CA -0.570 55.794 56.400 -0.059 0.000 0.836 40 E CB 1.112 30.782 29.700 -0.050 0.000 1.068 40 E HN 0.404 nan 8.360 nan 0.000 0.401 41 V N 1.435 121.307 119.914 -0.069 0.000 3.074 41 V HA 0.684 4.805 4.120 0.000 0.000 0.314 41 V C -0.877 175.165 176.094 -0.087 0.000 1.117 41 V CA -0.954 61.332 62.300 -0.024 0.000 1.014 41 V CB 1.753 33.581 31.823 0.009 0.000 1.057 41 V HN 0.417 nan 8.190 nan 0.000 0.438 42 V N 3.363 123.221 119.914 -0.092 0.000 2.555 42 V HA 0.713 4.833 4.120 0.000 0.000 0.302 42 V C -0.747 175.175 176.094 -0.286 0.000 1.038 42 V CA -0.501 61.648 62.300 -0.251 0.000 0.887 42 V CB 1.508 33.125 31.823 -0.344 0.000 0.991 42 V HN 0.835 nan 8.190 nan 0.000 0.434 43 I N 7.231 127.626 120.570 -0.291 0.000 2.378 43 I HA 0.510 4.680 4.170 0.000 0.000 0.291 43 I C -0.766 175.219 176.117 -0.220 0.000 0.992 43 I CA 0.056 61.279 61.300 -0.128 0.000 1.154 43 I CB 1.518 39.536 38.000 0.030 0.000 1.315 43 I HN 0.417 nan 8.210 nan 0.000 0.448 44 F N 5.517 125.603 119.950 0.226 0.000 2.443 44 F HA 0.397 4.922 4.527 -0.004 0.000 0.335 44 F C -0.438 175.510 175.800 0.247 0.000 1.104 44 F CA -0.769 57.361 58.000 0.216 0.000 1.013 44 F CB 1.150 40.258 39.000 0.178 0.000 1.136 44 F HN 0.298 nan 8.300 nan 0.000 0.470 45 Y N 3.481 123.914 120.300 0.222 0.000 2.369 45 Y HA 0.474 5.031 4.550 0.013 0.000 0.337 45 Y C -1.136 174.807 175.900 0.071 0.000 0.961 45 Y CA -0.768 57.289 58.100 -0.071 0.000 1.186 45 Y CB 0.245 38.587 38.460 -0.197 0.000 1.139 45 Y HN 0.676 nan 8.280 nan 0.000 0.494 46 H N 4.690 123.456 119.070 -0.507 0.000 2.856 46 H HA 0.340 4.895 4.556 -0.002 0.000 0.355 46 H C -0.679 174.386 175.328 -0.438 0.000 1.079 46 H CA -1.159 54.676 56.048 -0.355 0.000 1.240 46 H CB 0.998 30.703 29.762 -0.096 0.000 1.701 46 H HN 0.651 nan 8.280 nan 0.000 0.527 47 K N 3.834 123.734 120.400 -0.834 0.000 3.156 47 K HA -0.230 4.090 4.320 0.000 0.000 0.266 47 K C 0.765 177.086 176.600 -0.464 0.000 0.966 47 K CA 0.956 56.890 56.287 -0.588 0.000 0.719 47 K CB -1.621 30.574 32.500 -0.509 0.000 1.333 47 K HN 1.188 nan 8.250 nan 0.000 0.468 48 G N -0.182 108.209 108.800 -0.683 0.000 2.175 48 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 48 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 48 G C -0.149 174.508 174.900 -0.403 0.000 0.979 48 G CA 1.036 45.854 45.100 -0.471 0.000 0.663 48 G HN 0.553 nan 8.290 nan 0.000 0.533 49 E N -1.139 118.718 120.200 -0.572 0.000 2.277 49 E HA 0.594 4.945 4.350 0.000 0.000 0.266 49 E C -1.178 175.092 176.600 -0.550 0.000 0.901 49 E CA -0.968 55.204 56.400 -0.380 0.000 0.782 49 E CB 1.438 31.005 29.700 -0.222 0.000 1.228 49 E HN 0.201 nan 8.360 nan 0.000 0.424 50 Y N 0.849 121.020 120.300 -0.215 0.000 2.342 50 Y HA 0.294 4.838 4.550 -0.009 0.000 0.334 50 Y C 0.134 175.807 175.900 -0.379 0.000 1.067 50 Y CA -0.406 57.633 58.100 -0.101 0.000 1.128 50 Y CB 1.179 39.670 38.460 0.052 0.000 1.200 50 Y HN 0.323 nan 8.280 nan 0.000 0.464 51 H N 1.664 120.935 119.070 0.335 0.000 2.782 51 H HA 0.678 5.234 4.556 -0.000 0.000 0.347 51 H C -1.067 174.422 175.328 0.269 0.000 1.038 51 H CA -0.918 55.294 56.048 0.274 0.000 1.255 51 H CB 1.803 31.716 29.762 0.252 0.000 1.623 51 H HN 0.753 nan 8.280 nan 0.000 0.525 52 A N 4.564 127.566 122.820 0.303 0.000 2.317 52 A HA 0.758 5.078 4.320 0.000 0.000 0.327 52 A C 0.063 177.781 177.584 0.222 0.000 1.178 52 A CA -0.658 51.519 52.037 0.234 0.000 0.817 52 A CB 0.832 19.961 19.000 0.215 0.000 1.189 52 A HN 0.761 nan 8.150 nan 0.000 0.489 53 M N 0.366 120.091 119.600 0.208 0.000 2.683 53 M HA 0.533 5.013 4.480 0.000 0.000 0.274 53 M C -1.626 174.791 176.300 0.195 0.000 1.272 53 M CA -0.949 54.430 55.300 0.131 0.000 0.833 53 M CB 1.159 33.840 32.600 0.135 0.000 1.708 53 M HN 0.354 nan 8.290 nan 0.000 0.463 54 D N 1.608 122.106 120.400 0.164 0.000 2.525 54 D HA 0.096 4.736 4.640 0.000 0.000 0.235 54 D C 0.593 176.957 176.300 0.107 0.000 1.137 54 D CA 0.291 54.399 54.000 0.179 0.000 0.868 54 D CB 1.379 42.266 40.800 0.145 0.000 1.180 54 D HN 0.733 nan 8.370 nan 0.000 0.465 55 I N 1.862 122.464 120.570 0.053 0.000 2.406 55 I HA -0.104 4.066 4.170 0.000 0.000 0.249 55 I C 0.799 176.923 176.117 0.013 0.000 1.122 55 I CA 0.625 61.934 61.300 0.014 0.000 1.431 55 I CB 0.287 38.238 38.000 -0.082 0.000 1.087 55 I HN 0.098 nan 8.210 nan 0.000 0.424 56 R N 0.834 121.324 120.500 -0.017 0.000 2.265 56 R HA 0.156 4.496 4.340 0.000 0.000 0.314 56 R C -0.345 175.912 176.300 -0.071 0.000 1.053 56 R CA -0.513 55.530 56.100 -0.096 0.000 0.931 56 R CB 0.960 31.184 30.300 -0.128 0.000 1.024 56 R HN 0.320 nan 8.270 nan 0.000 0.457 57 C N 5.512 124.714 119.300 -0.164 0.000 2.590 57 C HA -0.050 4.410 4.460 0.000 0.000 0.411 57 C C 2.050 176.998 174.990 -0.069 0.000 1.420 57 C CA -0.456 58.500 59.018 -0.104 0.000 1.643 57 C CB -0.918 26.689 27.740 -0.223 0.000 2.528 57 C HN 0.957 nan 8.230 nan 0.000 0.606 58 Y N 3.739 124.090 120.300 0.086 0.000 2.298 58 Y HA -0.163 4.387 4.550 -0.001 0.000 0.287 58 Y C 2.206 178.247 175.900 0.235 0.000 1.164 58 Y CA 2.189 60.413 58.100 0.206 0.000 1.229 58 Y CB -1.218 37.348 38.460 0.177 0.000 0.977 58 Y HN 0.915 nan 8.280 nan 0.000 0.538 59 H N -0.190 118.474 119.070 -0.677 0.000 2.261 59 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 59 H C 0.770 175.978 175.328 -0.200 0.000 1.067 59 H CA 1.671 57.359 56.048 -0.600 0.000 1.297 59 H CB -0.002 29.148 29.762 -1.021 0.000 1.377 59 H HN 0.399 nan 8.280 nan 0.000 0.492 60 S N -1.583 113.818 115.700 -0.499 0.000 3.009 60 S HA 0.263 4.734 4.470 0.000 0.000 0.254 60 S C 0.510 174.708 174.600 -0.672 0.000 1.004 60 S CA 0.394 58.331 58.200 -0.438 0.000 1.119 60 S CB 1.314 64.355 63.200 -0.265 0.000 1.075 60 S HN 0.877 nan 8.310 nan 0.000 0.618 61 G N 1.584 109.717 108.800 -1.111 0.000 2.136 61 G HA2 -0.171 3.789 3.960 0.000 0.000 0.242 61 G HA3 -0.171 3.789 3.960 0.000 0.000 0.242 61 G C 0.397 174.882 174.900 -0.693 0.000 0.989 61 G CA -0.189 44.288 45.100 -1.039 0.000 0.682 61 G HN 0.813 nan 8.290 nan 0.000 0.522 62 G N -0.033 108.262 108.800 -0.842 0.000 2.636 62 G HA2 0.525 4.485 3.960 0.000 0.000 0.246 62 G HA3 0.525 4.485 3.960 0.000 0.000 0.246 62 G C -1.791 172.590 174.900 -0.865 0.000 1.216 62 G CA -0.416 43.742 45.100 -1.570 0.000 0.854 62 G HN 0.232 nan 8.290 nan 0.000 0.572 63 P HA 0.171 nan 4.420 nan 0.000 0.266 63 P C 1.091 178.300 177.300 -0.151 0.000 1.586 63 P CA -0.295 62.642 63.100 -0.271 0.000 1.088 63 P CB 0.550 32.104 31.700 -0.243 0.000 1.584 64 L N 2.317 123.543 121.223 0.004 0.000 2.191 64 L HA -0.179 4.161 4.340 0.000 0.000 0.212 64 L C 2.573 179.591 176.870 0.247 0.000 1.103 64 L CA 1.161 56.065 54.840 0.106 0.000 0.769 64 L CB -1.006 41.164 42.059 0.186 0.000 0.908 64 L HN 0.504 nan 8.230 nan 0.000 0.438 65 H N -0.015 119.100 119.070 0.076 0.000 2.545 65 H HA -0.062 4.492 4.556 -0.002 0.000 0.282 65 H C 1.558 176.942 175.328 0.094 0.000 1.020 65 H CA 0.768 56.860 56.048 0.074 0.000 1.243 65 H CB -0.249 29.486 29.762 -0.044 0.000 1.377 65 H HN 0.400 nan 8.280 nan 0.000 0.581 66 L N 0.678 121.689 121.223 -0.353 0.000 2.667 66 L HA 0.353 4.694 4.340 0.000 0.000 0.232 66 L C 1.223 178.045 176.870 -0.080 0.000 1.138 66 L CA -0.024 54.662 54.840 -0.257 0.000 0.921 66 L CB 0.468 42.332 42.059 -0.325 0.000 1.180 66 L HN 0.208 nan 8.230 nan 0.000 0.487 67 G N -0.161 108.632 108.800 -0.011 0.000 2.547 67 G HA2 0.227 4.187 3.960 0.000 0.000 0.291 67 G HA3 0.227 4.187 3.960 0.000 0.000 0.291 67 G C -0.732 174.170 174.900 0.003 0.000 1.211 67 G CA -0.294 44.806 45.100 0.000 0.000 0.950 67 G HN 0.035 nan 8.290 nan 0.000 0.504 68 E N -0.760 119.435 120.200 -0.009 0.000 2.277 68 E HA 0.335 4.685 4.350 0.000 0.000 0.274 68 E C -0.429 176.113 176.600 -0.097 0.000 1.022 68 E CA -0.465 55.918 56.400 -0.028 0.000 0.853 68 E CB 1.225 30.927 29.700 0.003 0.000 1.086 68 E HN 0.233 nan 8.360 nan 0.000 0.397 69 I N 3.470 123.940 120.570 -0.166 0.000 2.331 69 I HA 0.214 4.384 4.170 0.000 0.000 0.292 69 I C -0.108 175.867 176.117 -0.237 0.000 0.998 69 I CA -0.036 61.082 61.300 -0.302 0.000 1.267 69 I CB 1.000 38.685 38.000 -0.525 0.000 1.386 69 I HN 0.422 nan 8.210 nan 0.000 0.476 70 E N 4.236 124.296 120.200 -0.233 0.000 2.413 70 E HA 0.370 4.720 4.350 0.000 0.000 0.277 70 E C -1.774 174.526 176.600 -0.500 0.000 0.958 70 E CA -1.038 55.147 56.400 -0.358 0.000 0.779 70 E CB 1.910 31.318 29.700 -0.486 0.000 1.278 70 E HN 0.356 nan 8.360 nan 0.000 0.456 71 D N 0.944 121.007 120.400 -0.562 0.000 2.264 71 D HA 0.389 5.029 4.640 0.000 0.000 0.250 71 D C -1.199 174.591 176.300 -0.850 0.000 1.113 71 D CA 0.264 53.960 54.000 -0.506 0.000 0.871 71 D CB 0.390 41.011 40.800 -0.299 0.000 1.167 71 D HN 0.158 nan 8.370 nan 0.000 0.447 72 F N 1.310 121.058 119.950 -0.336 0.000 2.556 72 F HA 0.260 4.787 4.527 0.001 0.000 0.314 72 F C 0.867 176.122 175.800 -0.908 0.000 1.106 72 F CA -1.213 56.414 58.000 -0.622 0.000 0.911 72 F CB 1.315 39.881 39.000 -0.724 0.000 1.190 72 F HN 0.133 nan 8.300 nan 0.000 0.448 73 N N 1.936 120.057 118.700 -0.966 0.000 2.721 73 N HA -0.202 4.539 4.740 0.000 0.000 0.249 73 N C 0.995 176.270 175.510 -0.392 0.000 1.072 73 N CA 1.364 53.918 53.050 -0.826 0.000 0.710 73 N CB -0.926 36.888 38.487 -1.122 0.000 0.993 73 N HN 1.281 nan 8.380 nan 0.000 0.547 74 G N -1.449 107.176 108.800 -0.292 0.000 2.166 74 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 74 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 74 G C -0.170 174.625 174.900 -0.175 0.000 0.986 74 G CA 0.847 45.832 45.100 -0.192 0.000 0.683 74 G HN 0.657 nan 8.290 nan 0.000 0.527 75 Q N 0.307 119.979 119.800 -0.214 0.000 2.316 75 Q HA 0.582 4.922 4.340 0.000 0.000 0.264 75 Q C -0.152 175.752 176.000 -0.161 0.000 0.987 75 Q CA -0.466 55.238 55.803 -0.165 0.000 0.852 75 Q CB 1.759 30.401 28.738 -0.160 0.000 1.287 75 Q HN 0.193 nan 8.270 nan 0.000 0.448 76 S N 1.541 117.154 115.700 -0.145 0.000 2.516 76 S HA 0.187 4.657 4.470 0.000 0.000 0.282 76 S C -0.548 173.925 174.600 -0.212 0.000 1.286 76 S CA -0.295 57.792 58.200 -0.188 0.000 1.066 76 S CB 0.072 63.185 63.200 -0.144 0.000 0.884 76 S HN 0.544 nan 8.310 nan 0.000 0.491 77 C N 3.530 122.719 119.300 -0.186 0.000 2.712 77 C HA 0.547 5.007 4.460 0.000 0.000 0.308 77 C C 0.108 174.983 174.990 -0.191 0.000 1.201 77 C CA -0.940 58.018 59.018 -0.101 0.000 1.554 77 C CB 0.949 28.777 27.740 0.146 0.000 2.117 77 C HN 0.848 nan 8.230 nan 0.000 0.480 78 I N 2.939 123.373 120.570 -0.228 0.000 2.441 78 I HA 0.431 4.601 4.170 0.000 0.000 0.287 78 I C -0.335 175.762 176.117 -0.034 0.000 1.049 78 I CA 0.320 61.477 61.300 -0.237 0.000 1.381 78 I CB 0.899 38.686 38.000 -0.355 0.000 1.409 78 I HN 0.442 nan 8.210 nan 0.000 0.523 79 V N 8.131 128.046 119.914 0.001 0.000 2.347 79 V HA 0.200 4.320 4.120 0.000 0.000 0.280 79 V C 0.120 176.237 176.094 0.039 0.000 1.021 79 V CA -0.809 61.528 62.300 0.062 0.000 0.847 79 V CB 0.965 32.856 31.823 0.114 0.000 0.990 79 V HN 0.945 nan 8.190 nan 0.000 0.444 80 C N 9.339 128.667 119.300 0.046 0.000 2.596 80 C HA 0.152 4.612 4.460 0.000 0.000 0.414 80 C C 0.000 174.990 174.990 0.000 0.000 1.396 80 C CA -0.652 58.361 59.018 -0.008 0.000 1.698 80 C CB 0.360 28.081 27.740 -0.031 0.000 2.572 80 C HN 0.822 nan 8.230 nan 0.000 0.604 81 P HA -0.025 nan 4.420 nan 0.000 0.229 81 P C 1.052 178.435 177.300 0.138 0.000 1.160 81 P CA 1.358 64.482 63.100 0.040 0.000 0.777 81 P CB 0.015 31.734 31.700 0.031 0.000 0.814 82 W N 0.758 121.934 121.300 -0.206 0.000 2.519 82 W HA 0.023 4.684 4.660 0.001 0.000 0.313 82 W C 1.629 177.783 176.519 -0.608 0.000 1.156 82 W CA 1.210 58.271 57.345 -0.472 0.000 1.394 82 W CB -1.655 27.459 29.460 -0.577 0.000 1.154 82 W HN 0.190 nan 8.180 nan 0.000 0.498 83 H N -0.336 118.848 119.070 0.189 0.000 2.567 83 H HA 0.213 4.770 4.556 0.001 0.000 0.267 83 H C 0.241 175.661 175.328 0.152 0.000 1.148 83 H CA -0.213 55.895 56.048 0.101 0.000 1.031 83 H CB 0.090 29.851 29.762 -0.003 0.000 1.691 83 H HN -0.336 nan 8.280 nan 0.000 0.588 84 K N -0.467 120.040 120.400 0.178 0.000 3.160 84 K HA -0.208 4.112 4.320 0.000 0.000 0.280 84 K C -0.916 175.818 176.600 0.222 0.000 1.154 84 K CA 0.404 56.786 56.287 0.159 0.000 0.822 84 K CB -2.597 29.974 32.500 0.119 0.000 1.239 84 K HN 0.387 nan 8.250 nan 0.000 0.489 85 Y N 1.224 121.506 120.300 -0.030 0.000 2.497 85 Y HA 0.110 4.659 4.550 -0.000 0.000 0.334 85 Y C 1.285 177.175 175.900 -0.015 0.000 1.199 85 Y CA -0.239 57.830 58.100 -0.052 0.000 1.425 85 Y CB 0.570 38.965 38.460 -0.109 0.000 1.291 85 Y HN -0.085 nan 8.280 nan 0.000 0.562 86 K N 4.330 124.782 120.400 0.086 0.000 2.265 86 K HA 0.590 4.910 4.320 0.000 0.000 0.267 86 K C -1.132 175.531 176.600 0.105 0.000 0.994 86 K CA -0.310 55.988 56.287 0.019 0.000 0.860 86 K CB 1.266 33.649 32.500 -0.195 0.000 1.099 86 K HN 0.471 nan 8.250 nan 0.000 0.448 87 I N 2.421 123.053 120.570 0.103 0.000 2.436 87 I HA 0.118 4.288 4.170 0.000 0.000 0.289 87 I C 0.393 176.520 176.117 0.016 0.000 1.010 87 I CA -0.847 60.518 61.300 0.107 0.000 1.098 87 I CB 2.111 40.212 38.000 0.167 0.000 1.266 87 I HN 0.640 nan 8.210 nan 0.000 0.434 88 T N 3.820 118.369 114.554 -0.007 0.000 2.916 88 T HA 0.238 4.588 4.350 0.000 0.000 0.303 88 T C 1.245 175.880 174.700 -0.108 0.000 1.025 88 T CA -0.466 61.593 62.100 -0.069 0.000 1.142 88 T CB 1.000 69.828 68.868 -0.066 0.000 0.947 88 T HN 0.453 nan 8.240 nan 0.000 0.544 89 L N 2.077 123.165 121.223 -0.226 0.000 2.093 89 L HA -0.018 4.322 4.340 0.000 0.000 0.208 89 L C 3.006 179.703 176.870 -0.288 0.000 1.085 89 L CA 1.591 56.222 54.840 -0.348 0.000 0.755 89 L CB -0.884 40.736 42.059 -0.731 0.000 0.904 89 L HN 0.934 nan 8.230 nan 0.000 0.435 90 A N -0.451 122.227 122.820 -0.237 0.000 1.935 90 A HA -0.100 4.221 4.320 0.000 0.000 0.214 90 A C 2.094 179.689 177.584 0.018 0.000 1.178 90 A CA 1.777 53.790 52.037 -0.039 0.000 0.640 90 A CB -0.365 18.629 19.000 -0.010 0.000 0.825 90 A HN 0.479 nan 8.150 nan 0.000 0.447 91 T N -6.012 108.532 114.554 -0.017 0.000 3.016 91 T HA 0.435 4.785 4.350 0.000 0.000 0.271 91 T C 1.194 175.885 174.700 -0.015 0.000 0.968 91 T CA 1.036 63.133 62.100 -0.005 0.000 0.891 91 T CB 0.331 69.193 68.868 -0.009 0.000 1.149 91 T HN 1.678 nan 8.240 nan 0.000 0.524 92 G N 1.768 110.559 108.800 -0.015 0.000 2.176 92 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 92 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 92 G C -0.358 174.519 174.900 -0.038 0.000 1.024 92 G CA 0.017 45.109 45.100 -0.014 0.000 0.755 92 G HN 0.673 nan 8.290 nan 0.000 0.507 93 E N 0.255 120.441 120.200 -0.023 0.000 2.259 93 E HA 0.472 4.822 4.350 0.000 0.000 0.281 93 E C 1.050 177.664 176.600 0.024 0.000 1.027 93 E CA -0.110 56.278 56.400 -0.021 0.000 0.838 93 E CB 0.985 30.681 29.700 -0.007 0.000 1.066 93 E HN 0.382 nan 8.360 nan 0.000 0.401 94 G N 3.858 112.675 108.800 0.027 0.000 2.299 94 G HA2 0.184 4.144 3.960 0.000 0.000 0.256 94 G HA3 0.184 4.144 3.960 0.000 0.000 0.256 94 G C -0.292 174.713 174.900 0.176 0.000 1.259 94 G CA -0.169 45.029 45.100 0.164 0.000 0.943 94 G HN 0.336 nan 8.290 nan 0.000 0.479 95 L N 2.418 123.740 121.223 0.164 0.000 2.334 95 L HA 0.666 5.006 4.340 0.000 0.000 0.273 95 L C -0.421 176.616 176.870 0.278 0.000 1.013 95 L CA -1.182 53.769 54.840 0.184 0.000 0.816 95 L CB 2.004 44.133 42.059 0.116 0.000 1.278 95 L HN 0.751 nan 8.230 nan 0.000 0.431 96 Y N -0.300 120.075 120.300 0.125 0.000 2.609 96 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 96 Y C -1.198 174.582 175.900 -0.200 0.000 1.129 96 Y CA -1.332 56.737 58.100 -0.050 0.000 1.040 96 Y CB 1.168 39.534 38.460 -0.157 0.000 1.310 96 Y HN 0.448 nan 8.280 nan 0.000 0.460 97 Q N 1.463 120.971 119.800 -0.487 0.000 2.257 97 Q HA 0.476 4.816 4.340 0.000 0.000 0.255 97 Q C -0.757 175.105 176.000 -0.230 0.000 0.920 97 Q CA -0.880 54.515 55.803 -0.681 0.000 0.927 97 Q CB 1.873 30.062 28.738 -0.916 0.000 1.229 97 Q HN 0.697 nan 8.270 nan 0.000 0.433 98 S N 3.307 118.881 115.700 -0.210 0.000 2.438 98 S HA 0.501 4.971 4.470 0.000 0.000 0.293 98 S C -0.594 173.941 174.600 -0.107 0.000 1.141 98 S CA -0.533 57.636 58.200 -0.050 0.000 1.080 98 S CB 0.130 63.330 63.200 -0.002 0.000 0.978 98 S HN 0.441 nan 8.310 nan 0.000 0.479 99 I N 5.021 125.544 120.570 -0.078 0.000 2.474 99 I HA 0.390 4.560 4.170 0.000 0.000 0.294 99 I C 0.192 176.279 176.117 -0.050 0.000 1.005 99 I CA -0.596 60.655 61.300 -0.082 0.000 1.113 99 I CB 1.764 39.711 38.000 -0.089 0.000 1.289 99 I HN 0.527 nan 8.210 nan 0.000 0.436 100 N N 7.452 126.124 118.700 -0.045 0.000 2.699 100 N HA 0.339 5.079 4.740 0.000 0.000 0.232 100 N C -1.956 173.537 175.510 -0.028 0.000 1.027 100 N CA -1.086 51.945 53.050 -0.031 0.000 0.920 100 N CB 0.686 39.157 38.487 -0.026 0.000 1.148 100 N HN 0.516 nan 8.380 nan 0.000 0.509 108 P HA 0.041 nan 4.420 nan 0.000 0.264 108 P C -1.104 176.059 177.300 -0.228 0.000 1.183 108 P CA 0.068 63.054 63.100 -0.189 0.000 0.763 108 P CB 0.517 32.065 31.700 -0.253 0.000 0.807 109 K N 2.497 122.744 120.400 -0.255 0.000 2.270 109 K HA 0.263 4.583 4.320 0.000 0.000 0.255 109 K C -0.531 175.877 176.600 -0.319 0.000 0.936 109 K CA -0.371 55.799 56.287 -0.194 0.000 0.809 109 K CB 1.455 33.901 32.500 -0.091 0.000 1.131 109 K HN 0.469 nan 8.250 nan 0.000 0.427 110 W N 1.544 122.767 121.300 -0.129 0.000 2.272 110 W HA 0.235 4.896 4.660 0.002 0.000 0.318 110 W C 0.151 176.494 176.519 -0.295 0.000 1.255 110 W CA -0.151 57.074 57.345 -0.200 0.000 1.200 110 W CB 0.849 30.238 29.460 -0.119 0.000 1.170 110 W HN 0.329 nan 8.180 nan 0.000 0.549 111 C N 2.047 121.178 119.300 -0.282 0.000 3.090 111 C HA 0.749 5.210 4.460 0.000 0.000 0.305 111 C C -0.104 174.581 174.990 -0.508 0.000 1.292 111 C CA -0.819 57.873 59.018 -0.543 0.000 1.482 111 C CB 1.704 28.805 27.740 -1.064 0.000 1.897 111 C HN 0.579 nan 8.230 nan 0.000 0.469 112 S N 0.153 115.746 115.700 -0.179 0.000 2.570 112 S HA 0.550 5.021 4.470 0.000 0.000 0.286 112 S C -0.470 174.240 174.600 0.182 0.000 1.099 112 S CA -0.435 57.792 58.200 0.045 0.000 0.913 112 S CB 1.337 64.548 63.200 0.019 0.000 1.085 112 S HN 0.747 nan 8.310 nan 0.000 0.480 113 K N 1.838 122.361 120.400 0.206 0.000 2.498 113 K HA 0.427 4.747 4.320 0.000 0.000 0.207 113 K C 0.667 177.294 176.600 0.045 0.000 1.033 113 K CA 0.459 56.823 56.287 0.130 0.000 1.138 113 K CB 0.134 32.702 32.500 0.112 0.000 0.860 113 K HN 1.000 nan 8.250 nan 0.000 0.490 114 G N 0.024 108.842 108.800 0.029 0.000 2.627 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 114 G C -0.766 174.111 174.900 -0.038 0.000 1.331 114 G CA -0.765 44.335 45.100 -0.000 0.000 0.891 114 G HN -0.031 nan 8.290 nan 0.000 0.539 115 V N 1.827 121.714 119.914 -0.046 0.000 2.479 115 V HA 0.338 4.458 4.120 0.000 0.000 0.281 115 V C 1.127 177.132 176.094 -0.149 0.000 1.031 115 V CA 0.696 62.950 62.300 -0.077 0.000 1.038 115 V CB 1.338 33.133 31.823 -0.047 0.000 0.981 115 V HN 0.732 nan 8.190 nan 0.000 0.478 116 K N 2.622 122.864 120.400 -0.264 0.000 2.367 116 K HA 0.186 4.506 4.320 0.000 0.000 0.198 116 K C 0.673 177.081 176.600 -0.321 0.000 1.132 116 K CA 0.263 56.234 56.287 -0.527 0.000 0.941 116 K CB 0.323 32.018 32.500 -1.342 0.000 1.052 116 K HN 0.608 nan 8.250 nan 0.000 0.507 117 Q N 1.550 121.255 119.800 -0.159 0.000 2.347 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 117 Q C -0.847 175.132 176.000 -0.034 0.000 0.980 117 Q CA -0.310 55.496 55.803 0.005 0.000 0.867 117 Q CB 1.397 30.200 28.738 0.108 0.000 1.242 117 Q HN -0.049 nan 8.270 nan 0.000 0.453 118 R N 4.458 124.929 120.500 -0.049 0.000 2.458 118 R HA 0.108 4.449 4.340 0.000 0.000 0.303 118 R C -0.549 175.562 176.300 -0.315 0.000 1.013 118 R CA -0.032 55.978 56.100 -0.151 0.000 1.026 118 R CB 0.280 30.506 30.300 -0.123 0.000 0.948 118 R HN 0.575 nan 8.270 nan 0.000 0.417 119 I N 6.010 126.427 120.570 -0.255 0.000 2.331 119 I HA 0.192 4.362 4.170 0.000 0.000 0.292 119 I C 0.582 176.522 176.117 -0.297 0.000 0.998 119 I CA -0.399 60.779 61.300 -0.204 0.000 1.267 119 I CB 0.938 38.923 38.000 -0.025 0.000 1.386 119 I HN 0.645 nan 8.210 nan 0.000 0.476 120 H N 4.014 123.150 119.070 0.110 0.000 2.523 120 H HA 0.399 4.955 4.556 -0.001 0.000 0.345 120 H C -0.125 175.270 175.328 0.111 0.000 1.261 120 H CA -0.485 55.627 56.048 0.106 0.000 1.343 120 H CB 0.989 30.806 29.762 0.092 0.000 1.650 120 H HN 0.364 nan 8.280 nan 0.000 0.591 121 T N 1.983 116.680 114.554 0.239 0.000 2.806 121 T HA 0.355 4.705 4.350 0.000 0.000 0.290 121 T C 0.102 174.887 174.700 0.141 0.000 0.966 121 T CA -0.601 61.597 62.100 0.163 0.000 1.060 121 T CB 0.465 69.415 68.868 0.136 0.000 0.927 121 T HN 0.194 nan 8.240 nan 0.000 0.485 122 V N 4.486 124.472 119.914 0.121 0.000 2.540 122 V HA 0.556 4.676 4.120 0.000 0.000 0.302 122 V C -0.205 175.925 176.094 0.061 0.000 1.035 122 V CA -0.963 61.390 62.300 0.089 0.000 0.873 122 V CB 1.755 33.641 31.823 0.106 0.000 0.992 122 V HN 0.764 nan 8.190 nan 0.000 0.428 123 K N 2.869 123.294 120.400 0.041 0.000 2.422 123 K HA 0.783 5.104 4.320 0.000 0.000 0.251 123 K C -1.085 175.520 176.600 0.008 0.000 0.933 123 K CA -0.852 55.455 56.287 0.033 0.000 0.798 123 K CB 2.902 35.428 32.500 0.043 0.000 1.238 123 K HN 0.603 nan 8.250 nan 0.000 0.428 124 V N -1.415 118.478 119.914 -0.034 0.000 2.547 124 V HA 0.676 4.796 4.120 0.000 0.000 0.299 124 V C -1.040 175.089 176.094 0.058 0.000 1.040 124 V CA -0.405 61.873 62.300 -0.036 0.000 0.913 124 V CB 1.612 33.331 31.823 -0.173 0.000 0.992 124 V HN 0.892 nan 8.190 nan 0.000 0.449 125 D N 2.391 122.869 120.400 0.130 0.000 2.931 125 D HA 0.399 5.039 4.640 0.000 0.000 0.215 125 D C -0.192 176.186 176.300 0.130 0.000 1.297 125 D CA -0.293 53.770 54.000 0.104 0.000 0.892 125 D CB 1.207 42.034 40.800 0.046 0.000 1.642 125 D HN 0.814 nan 8.370 nan 0.000 0.560 126 N N 2.651 121.389 118.700 0.063 0.000 2.741 126 N HA -0.149 4.591 4.740 0.000 0.000 0.250 126 N C 0.837 176.361 175.510 0.024 0.000 1.115 126 N CA 1.548 54.626 53.050 0.047 0.000 0.724 126 N CB -1.033 37.493 38.487 0.064 0.000 1.090 126 N HN 0.926 nan 8.380 nan 0.000 0.558 127 G N -1.684 107.119 108.800 0.006 0.000 2.198 127 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 127 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 127 G C -0.267 174.586 174.900 -0.079 0.000 1.025 127 G CA 0.370 45.450 45.100 -0.033 0.000 0.769 127 G HN 0.506 nan 8.290 nan 0.000 0.507 128 N N -0.418 118.233 118.700 -0.081 0.000 2.361 128 N HA 0.616 5.357 4.740 0.000 0.000 0.302 128 N C 0.207 175.517 175.510 -0.335 0.000 1.074 128 N CA -0.582 52.321 53.050 -0.245 0.000 0.850 128 N CB 1.348 39.628 38.487 -0.345 0.000 1.228 128 N HN 0.213 nan 8.380 nan 0.000 0.491 129 I N 2.269 122.580 120.570 -0.432 0.000 2.342 129 I HA 0.245 4.415 4.170 0.000 0.000 0.291 129 I C -0.653 175.188 176.117 -0.460 0.000 1.010 129 I CA -0.480 60.588 61.300 -0.386 0.000 1.308 129 I CB 0.323 38.120 38.000 -0.338 0.000 1.400 129 I HN 0.281 nan 8.210 nan 0.000 0.488 130 Y N 4.899 125.120 120.300 -0.133 0.000 2.364 130 Y HA 0.547 5.100 4.550 0.005 0.000 0.340 130 Y C -0.095 175.765 175.900 -0.066 0.000 0.975 130 Y CA -0.855 57.193 58.100 -0.087 0.000 1.089 130 Y CB 1.936 40.357 38.460 -0.064 0.000 1.192 130 Y HN 0.173 nan 8.280 nan 0.000 0.454 131 V N 2.677 122.632 119.914 0.070 0.000 2.513 131 V HA 0.550 4.670 4.120 0.000 0.000 0.299 131 V C -0.404 175.721 176.094 0.052 0.000 1.035 131 V CA -0.698 61.629 62.300 0.044 0.000 0.889 131 V CB 2.012 33.826 31.823 -0.014 0.000 0.988 131 V HN 0.819 nan 8.190 nan 0.000 0.440 132 T N 5.449 120.059 114.554 0.093 0.000 2.809 132 T HA 0.545 4.895 4.350 0.000 0.000 0.284 132 T C -0.247 174.547 174.700 0.157 0.000 0.992 132 T CA -0.428 61.748 62.100 0.126 0.000 0.957 132 T CB 1.056 70.010 68.868 0.144 0.000 0.942 132 T HN 0.367 nan 8.240 nan 0.000 0.439 133 L N 3.133 124.434 121.223 0.130 0.000 2.485 133 L HA 0.271 4.612 4.340 0.000 0.000 0.275 133 L C 1.196 178.324 176.870 0.430 0.000 1.207 133 L CA -0.310 54.607 54.840 0.129 0.000 0.855 133 L CB 0.445 42.485 42.059 -0.032 0.000 1.114 133 L HN 0.721 nan 8.230 nan 0.000 0.485 134 S N 2.071 118.105 115.700 0.558 0.000 2.585 134 S HA 0.304 4.774 4.470 0.000 0.000 0.277 134 S C 0.380 175.156 174.600 0.294 0.000 1.241 134 S CA -0.806 57.601 58.200 0.345 0.000 1.041 134 S CB 1.670 65.007 63.200 0.228 0.000 0.987 134 S HN 0.662 nan 8.310 nan 0.000 0.512 135 K N 0.825 121.282 120.400 0.095 0.000 2.348 135 K HA 0.212 4.532 4.320 0.000 0.000 0.194 135 K C 0.174 176.800 176.600 0.043 0.000 1.052 135 K CA 0.112 56.401 56.287 0.004 0.000 1.004 135 K CB 0.116 32.478 32.500 -0.230 0.000 0.873 135 K HN 0.654 nan 8.250 nan 0.000 0.523 136 E N 2.645 122.872 120.200 0.045 0.000 2.216 136 E HA 0.158 4.508 4.350 0.000 0.000 0.279 136 E C -2.407 174.216 176.600 0.039 0.000 0.997 136 E CA -2.655 53.774 56.400 0.049 0.000 0.817 136 E CB 1.013 30.736 29.700 0.038 0.000 1.096 136 E HN -0.101 nan 8.360 nan 0.000 0.393 137 P HA 0.033 nan 4.420 nan 0.000 0.276 137 P C 0.295 177.645 177.300 0.082 0.000 1.261 137 P CA -0.346 62.794 63.100 0.066 0.000 0.800 137 P CB 0.528 32.256 31.700 0.048 0.000 1.066 138 F N 0.685 120.643 119.950 0.013 0.000 2.095 138 F HA -0.076 4.452 4.527 0.001 0.000 0.298 138 F C 0.888 176.707 175.800 0.031 0.000 1.104 138 F CA 1.522 59.534 58.000 0.019 0.000 1.232 138 F CB 0.079 39.087 39.000 0.012 0.000 0.987 138 F HN 0.226 nan 8.300 nan 0.000 0.475 139 K N 0.238 120.450 120.400 -0.314 0.000 2.427 139 K HA 0.472 4.792 4.320 0.000 0.000 0.252 139 K C -1.865 174.661 176.600 -0.124 0.000 0.931 139 K CA -0.834 55.240 56.287 -0.354 0.000 0.793 139 K CB 1.603 33.887 32.500 -0.360 0.000 1.211 139 K HN 0.075 nan 8.250 nan 0.000 0.426 140 C N 2.617 121.853 119.300 -0.106 0.000 2.493 140 C HA 0.274 4.735 4.460 0.000 0.000 0.326 140 C C 1.034 176.012 174.990 -0.020 0.000 1.200 140 C CA -0.730 58.254 59.018 -0.057 0.000 1.739 140 C CB 1.254 28.966 27.740 -0.046 0.000 2.300 140 C HN 0.931 nan 8.230 nan 0.000 0.500 141 D N 1.051 121.449 120.400 -0.004 0.000 2.182 141 D HA -0.124 4.516 4.640 0.000 0.000 0.201 141 D C 2.148 178.556 176.300 0.181 0.000 0.986 141 D CA 1.864 55.919 54.000 0.092 0.000 0.847 141 D CB -0.096 40.805 40.800 0.167 0.000 0.942 141 D HN 0.740 nan 8.370 nan 0.000 0.467 142 S N 0.099 115.903 115.700 0.174 0.000 2.474 142 S HA -0.134 4.336 4.470 0.000 0.000 0.235 142 S C 1.400 176.068 174.600 0.114 0.000 0.997 142 S CA 0.686 59.016 58.200 0.217 0.000 0.949 142 S CB -0.045 63.263 63.200 0.179 0.000 0.766 142 S HN 0.046 nan 8.310 nan 0.000 0.517 143 D N 0.971 121.401 120.400 0.050 0.000 2.149 143 D HA -0.129 4.511 4.640 0.000 0.000 0.198 143 D C 1.466 177.733 176.300 -0.055 0.000 0.990 143 D CA 1.260 55.257 54.000 -0.004 0.000 0.839 143 D CB -0.612 40.167 40.800 -0.034 0.000 0.948 143 D HN 0.601 nan 8.370 nan 0.000 0.460 144 Y N 0.335 120.515 120.300 -0.201 0.000 2.193 144 Y HA -0.305 4.245 4.550 0.000 0.000 0.285 144 Y C 1.540 177.083 175.900 -0.595 0.000 1.166 144 Y CA 1.565 59.444 58.100 -0.368 0.000 1.181 144 Y CB -0.387 37.774 38.460 -0.497 0.000 0.976 144 Y HN -0.004 nan 8.280 nan 0.000 0.520 145 Y N -1.068 119.019 120.300 -0.355 0.000 2.490 145 Y HA 0.273 4.823 4.550 0.001 0.000 0.281 145 Y C 2.070 177.428 175.900 -0.904 0.000 1.174 145 Y CA 0.321 57.881 58.100 -0.901 0.000 1.295 145 Y CB -0.384 37.802 38.460 -0.456 0.000 1.062 145 Y HN 0.226 nan 8.280 nan 0.000 0.522 146 A N -0.609 122.007 122.820 -0.341 0.000 2.169 146 A HA 0.199 4.519 4.320 0.000 0.000 0.210 146 A C 0.793 178.337 177.584 -0.066 0.000 1.168 146 A CA 0.924 52.878 52.037 -0.138 0.000 0.813 146 A CB -0.265 18.719 19.000 -0.026 0.000 0.861 146 A HN 0.195 nan 8.150 nan 0.000 0.481 147 T N -4.023 110.474 114.554 -0.094 0.000 2.952 147 T HA 0.586 4.936 4.350 0.000 0.000 0.305 147 T C 0.477 175.243 174.700 0.111 0.000 1.064 147 T CA 0.028 62.146 62.100 0.030 0.000 1.008 147 T CB 1.223 70.083 68.868 -0.013 0.000 1.078 147 T HN 1.841 nan 8.240 nan 0.000 0.459 148 G N 2.159 111.039 108.800 0.133 0.000 2.566 148 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 148 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 148 G C -0.390 174.540 174.900 0.049 0.000 1.225 148 G CA -0.174 44.966 45.100 0.066 0.000 0.966 148 G HN 1.001 nan 8.290 nan 0.000 0.560 149 E N 1.469 121.659 120.200 -0.017 0.000 2.220 149 E HA 0.464 4.814 4.350 0.000 0.000 0.272 149 E C -0.107 176.469 176.600 -0.040 0.000 1.099 149 E CA 0.668 57.021 56.400 -0.078 0.000 0.907 149 E CB -0.151 29.529 29.700 -0.034 0.000 1.022 149 E HN 0.524 nan 8.360 nan 0.000 0.428 150 F N 0.668 120.533 119.950 -0.142 0.000 2.662 150 F HA 0.602 5.128 4.527 -0.000 0.000 0.312 150 F C -0.548 175.295 175.800 0.072 0.000 1.113 150 F CA -1.284 56.646 58.000 -0.116 0.000 0.951 150 F CB 1.431 40.239 39.000 -0.320 0.000 1.344 150 F HN -0.143 nan 8.300 nan 0.000 0.462 151 K N 1.749 122.378 120.400 0.382 0.000 2.259 151 K HA 0.691 5.012 4.320 0.000 0.000 0.249 151 K C -1.215 175.686 176.600 0.500 0.000 0.942 151 K CA -1.155 55.316 56.287 0.306 0.000 0.816 151 K CB 2.828 35.449 32.500 0.201 0.000 1.155 151 K HN 0.743 nan 8.250 nan 0.000 0.428 152 V N 0.428 120.573 119.914 0.386 0.000 2.547 152 V HA 0.627 4.748 4.120 0.000 0.000 0.299 152 V C -0.322 175.941 176.094 0.281 0.000 1.040 152 V CA -0.731 61.793 62.300 0.373 0.000 0.913 152 V CB 1.177 33.224 31.823 0.373 0.000 0.992 152 V HN 0.623 nan 8.190 nan 0.000 0.449 153 I N 3.939 124.668 120.570 0.265 0.000 2.436 153 I HA 0.503 4.674 4.170 0.000 0.000 0.289 153 I C -0.061 176.081 176.117 0.042 0.000 1.010 153 I CA -0.280 61.083 61.300 0.105 0.000 1.098 153 I CB 1.815 39.849 38.000 0.058 0.000 1.266 153 I HN 0.872 nan 8.210 nan 0.000 0.434 154 Q N 0.000 119.597 119.800 -0.339 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.415 55.803 -0.646 0.000 1.022 154 Q CB 0.000 27.774 28.738 -1.607 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481