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 2yss_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LMKPSETLSL TcSVSGDSIR SDYWSWIRKP PGKGLEYIGY DATA SEQUENCE VSYSGSTYYN PSLKSRVTIS VDTSKNRFSL KLNSVTAADT AVYYcARWDG DATA SEQUENCE DYWGQGILVT VSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.942 176.000 -0.097 0.000 1.003 1 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 1 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 2 V N 2.715 122.434 119.914 -0.325 0.000 2.808 2 V HA 0.528 4.664 4.120 0.026 0.000 0.308 2 V C -0.500 175.442 176.094 -0.254 0.000 1.099 2 V CA -0.730 61.278 62.300 -0.486 0.000 0.920 2 V CB 2.152 33.325 31.823 -1.083 0.000 1.014 2 V HN 0.535 nan 8.190 nan 0.000 0.425 3 Q N 3.034 122.769 119.800 -0.108 0.000 2.333 3 Q HA 0.667 5.023 4.340 0.026 0.000 0.267 3 Q C -1.995 174.007 176.000 0.004 0.000 1.012 3 Q CA -0.680 55.119 55.803 -0.006 0.000 0.824 3 Q CB 2.102 30.846 28.738 0.011 0.000 1.290 3 Q HN 0.609 nan 8.270 nan 0.000 0.449 4 L N 2.842 124.102 121.223 0.061 0.000 2.346 4 L HA 0.475 4.831 4.340 0.026 0.000 0.274 4 L C -0.635 176.266 176.870 0.052 0.000 1.007 4 L CA -0.424 54.447 54.840 0.052 0.000 0.818 4 L CB 1.893 44.022 42.059 0.116 0.000 1.284 4 L HN 0.548 nan 8.230 nan 0.000 0.424 5 Q N 1.502 121.304 119.800 0.004 0.000 2.295 5 Q HA 0.480 4.836 4.340 0.026 0.000 0.259 5 Q C -1.336 174.664 176.000 -0.000 0.000 0.966 5 Q CA -0.461 55.353 55.803 0.018 0.000 0.763 5 Q CB 1.450 30.192 28.738 0.007 0.000 1.283 5 Q HN 0.530 nan 8.270 nan 0.000 0.445 6 E N 1.049 121.276 120.200 0.045 0.000 2.374 6 E HA 0.676 5.042 4.350 0.026 0.000 0.260 6 E C -0.837 175.786 176.600 0.038 0.000 1.101 6 E CA 0.032 56.474 56.400 0.070 0.000 0.907 6 E CB 1.160 30.944 29.700 0.141 0.000 1.014 6 E HN 0.613 nan 8.360 nan 0.000 0.427 7 S N -0.168 115.549 115.700 0.028 0.000 2.535 7 S HA 0.857 5.342 4.470 0.026 0.000 0.272 7 S C -0.198 174.384 174.600 -0.031 0.000 1.149 7 S CA -0.317 57.880 58.200 -0.005 0.000 0.888 7 S CB 1.756 64.946 63.200 -0.017 0.000 1.110 7 S HN 0.784 nan 8.310 nan 0.000 0.463 8 G N 1.486 110.260 108.800 -0.044 0.000 2.360 8 G HA2 0.600 4.575 3.960 0.026 0.000 0.276 8 G HA3 0.600 4.575 3.960 0.026 0.000 0.276 8 G C -3.343 171.517 174.900 -0.066 0.000 1.256 8 G CA -0.302 44.753 45.100 -0.076 0.000 0.890 8 G HN 0.829 nan 8.290 nan 0.000 0.486 9 P HA 0.511 nan 4.420 nan 0.000 0.281 9 P C 0.437 177.705 177.300 -0.054 0.000 1.264 9 P CA 0.381 63.442 63.100 -0.065 0.000 0.824 9 P CB 1.938 33.593 31.700 -0.075 0.000 1.092 10 G N -0.307 108.472 108.800 -0.035 0.000 2.743 10 G HA2 0.288 4.264 3.960 0.026 0.000 0.206 10 G HA3 0.288 4.264 3.960 0.026 0.000 0.206 10 G C -0.239 174.651 174.900 -0.016 0.000 1.115 10 G CA 0.261 45.349 45.100 -0.020 0.000 0.782 10 G HN 0.465 nan 8.290 nan 0.000 0.524 11 L N 1.150 122.360 121.223 -0.022 0.000 2.445 11 L HA 0.832 5.188 4.340 0.026 0.000 0.262 11 L C -0.954 175.900 176.870 -0.027 0.000 0.974 11 L CA -1.029 53.800 54.840 -0.018 0.000 0.822 11 L CB 1.986 44.038 42.059 -0.011 0.000 1.339 11 L HN 0.309 nan 8.230 nan 0.000 0.409 12 M N 1.670 121.254 119.600 -0.026 0.000 2.490 12 M HA 0.572 5.067 4.480 0.026 0.000 0.286 12 M C -1.316 174.969 176.300 -0.025 0.000 1.185 12 M CA -1.003 54.278 55.300 -0.032 0.000 0.912 12 M CB 1.781 34.352 32.600 -0.048 0.000 1.744 12 M HN 0.366 nan 8.290 nan 0.000 0.494 13 K N 1.280 121.666 120.400 -0.024 0.000 2.276 13 K HA 0.494 4.830 4.320 0.026 0.000 0.259 13 K C -2.585 174.002 176.600 -0.021 0.000 1.001 13 K CA -0.760 55.516 56.287 -0.019 0.000 0.927 13 K CB -0.292 32.197 32.500 -0.019 0.000 0.969 13 K HN 0.328 nan 8.250 nan 0.000 0.490 14 P HA 0.102 nan 4.420 nan 0.000 0.272 14 P C -0.342 176.947 177.300 -0.018 0.000 1.240 14 P CA -0.053 63.039 63.100 -0.014 0.000 0.791 14 P CB 0.806 32.501 31.700 -0.008 0.000 0.978 15 S N -2.743 112.945 115.700 -0.019 0.000 2.769 15 S HA -0.189 4.297 4.470 0.026 0.000 0.264 15 S C 0.393 174.975 174.600 -0.030 0.000 1.288 15 S CA 1.246 59.433 58.200 -0.022 0.000 1.378 15 S CB -1.769 61.420 63.200 -0.018 0.000 1.702 15 S HN 0.632 nan 8.310 nan 0.000 0.656 16 E N 0.686 120.865 120.200 -0.035 0.000 2.330 16 E HA 0.452 4.817 4.350 0.026 0.000 0.256 16 E C -0.082 176.483 176.600 -0.057 0.000 1.146 16 E CA -0.386 55.988 56.400 -0.044 0.000 0.945 16 E CB 0.527 30.201 29.700 -0.044 0.000 1.182 16 E HN 0.110 nan 8.360 nan 0.000 0.480 17 T N 1.504 116.017 114.554 -0.068 0.000 2.795 17 T HA 0.275 4.641 4.350 0.026 0.000 0.282 17 T C -0.609 174.023 174.700 -0.114 0.000 0.980 17 T CA -0.583 61.464 62.100 -0.089 0.000 1.012 17 T CB 0.448 69.265 68.868 -0.085 0.000 0.936 17 T HN 0.133 nan 8.240 nan 0.000 0.457 18 L N 3.677 124.810 121.223 -0.149 0.000 2.276 18 L HA 0.655 5.011 4.340 0.026 0.000 0.286 18 L C -0.028 176.696 176.870 -0.243 0.000 1.061 18 L CA 0.174 54.890 54.840 -0.206 0.000 0.807 18 L CB 1.208 43.104 42.059 -0.271 0.000 1.177 18 L HN 0.553 nan 8.230 nan 0.000 0.429 19 S N 5.993 121.557 115.700 -0.228 0.000 2.552 19 S HA 0.786 5.272 4.470 0.026 0.000 0.314 19 S C -0.957 173.490 174.600 -0.254 0.000 1.099 19 S CA -0.647 57.416 58.200 -0.228 0.000 1.070 19 S CB 0.410 63.520 63.200 -0.151 0.000 0.998 19 S HN 0.636 nan 8.310 nan 0.000 0.474 20 L N 3.221 124.243 121.223 -0.335 0.000 2.354 20 L HA 0.689 5.044 4.340 0.026 0.000 0.264 20 L C -0.266 176.492 176.870 -0.186 0.000 1.008 20 L CA -0.765 53.893 54.840 -0.304 0.000 0.819 20 L CB 2.686 44.444 42.059 -0.501 0.000 1.339 20 L HN 0.523 nan 8.230 nan 0.000 0.420 21 T N -0.044 114.489 114.554 -0.035 0.000 2.906 21 T HA 0.382 4.747 4.350 0.026 0.000 0.295 21 T C -1.511 173.188 174.700 -0.001 0.000 1.061 21 T CA -0.395 61.704 62.100 -0.002 0.000 1.000 21 T CB 2.090 70.929 68.868 -0.049 0.000 1.103 21 T HN 0.630 nan 8.240 nan 0.000 0.486 22 c N 2.685 121.126 118.600 -0.264 0.000 2.383 22 c HA 0.683 5.268 4.570 0.026 0.000 0.330 22 c C -0.082 173.788 174.090 -0.367 0.000 1.168 22 c CA -0.449 55.617 56.329 -0.438 0.000 1.374 22 c CB -0.543 41.288 42.510 -1.131 0.000 2.014 22 c HN 0.887 nan 8.230 nan 0.000 0.439 23 S N 3.904 119.492 115.700 -0.187 0.000 2.513 23 S HA 0.518 5.004 4.470 0.026 0.000 0.276 23 S C -0.295 174.230 174.600 -0.125 0.000 1.254 23 S CA -0.444 57.675 58.200 -0.134 0.000 1.053 23 S CB 1.276 64.429 63.200 -0.078 0.000 0.958 23 S HN 0.662 nan 8.310 nan 0.000 0.491 24 V N 3.956 123.786 119.914 -0.140 0.000 2.347 24 V HA 0.511 4.647 4.120 0.026 0.000 0.280 24 V C 0.206 176.248 176.094 -0.086 0.000 1.021 24 V CA -0.571 61.647 62.300 -0.137 0.000 0.847 24 V CB 1.200 32.863 31.823 -0.266 0.000 0.990 24 V HN 0.974 nan 8.190 nan 0.000 0.444 25 S N 2.902 118.565 115.700 -0.060 0.000 2.578 25 S HA 0.796 5.281 4.470 0.026 0.000 0.301 25 S C 0.864 175.437 174.600 -0.044 0.000 1.091 25 S CA 0.102 58.278 58.200 -0.041 0.000 1.032 25 S CB 1.786 64.970 63.200 -0.026 0.000 1.064 25 S HN 2.014 nan 8.310 nan 0.000 0.508 26 G N 0.467 109.250 108.800 -0.029 0.000 2.184 26 G HA2 -0.167 3.809 3.960 0.026 0.000 0.264 26 G HA3 -0.167 3.809 3.960 0.026 0.000 0.264 26 G C -0.309 174.575 174.900 -0.026 0.000 0.975 26 G CA 0.573 45.656 45.100 -0.028 0.000 0.642 26 G HN 1.148 nan 8.290 nan 0.000 0.536 27 D N -1.166 119.226 120.400 -0.013 0.000 2.623 27 D HA 0.587 5.243 4.640 0.026 0.000 0.241 27 D C -0.518 175.815 176.300 0.055 0.000 1.241 27 D CA 0.396 54.413 54.000 0.030 0.000 0.788 27 D CB 1.256 42.081 40.800 0.043 0.000 1.413 27 D HN 0.251 nan 8.370 nan 0.000 0.429 28 S N 1.869 117.628 115.700 0.097 0.000 2.480 28 S HA 0.295 4.781 4.470 0.026 0.000 0.286 28 S C 1.112 175.825 174.600 0.189 0.000 1.180 28 S CA -0.615 57.645 58.200 0.100 0.000 1.075 28 S CB 0.717 63.969 63.200 0.087 0.000 0.996 28 S HN 0.480 nan 8.310 nan 0.000 0.487 29 I N 6.223 126.863 120.570 0.116 0.000 2.850 29 I HA -0.132 4.054 4.170 0.026 0.000 0.266 29 I C 2.007 178.326 176.117 0.337 0.000 1.257 29 I CA 1.067 62.461 61.300 0.157 0.000 1.465 29 I CB -0.739 37.229 38.000 -0.053 0.000 1.091 29 I HN 0.891 nan 8.210 nan 0.000 0.467 30 R N -0.060 120.569 120.500 0.214 0.000 3.238 30 R HA -0.341 4.014 4.340 0.026 0.000 0.662 30 R C 0.868 177.284 176.300 0.193 0.000 0.241 30 R CA 2.184 58.389 56.100 0.174 0.000 2.009 30 R CB -2.132 28.260 30.300 0.153 0.000 0.727 30 R HN 0.336 nan 8.270 nan 0.000 0.659 31 S N 1.032 116.842 115.700 0.183 0.000 2.741 31 S HA 0.161 4.647 4.470 0.026 0.000 0.247 31 S C -0.489 174.232 174.600 0.202 0.000 1.050 31 S CA -0.409 57.900 58.200 0.180 0.000 1.025 31 S CB 0.214 63.509 63.200 0.158 0.000 0.897 31 S HN 0.399 nan 8.310 nan 0.000 0.508 32 D N 0.802 121.330 120.400 0.212 0.000 2.398 32 D HA 0.186 4.842 4.640 0.026 0.000 0.247 32 D C -0.828 175.377 176.300 -0.159 0.000 1.227 32 D CA -0.076 53.953 54.000 0.049 0.000 0.980 32 D CB 0.458 41.179 40.800 -0.132 0.000 1.106 32 D HN 0.097 nan 8.370 nan 0.000 0.493 33 Y N 0.094 119.954 120.300 -0.734 0.000 2.320 33 Y HA 0.347 4.912 4.550 0.025 0.000 0.334 33 Y C -0.285 175.002 175.900 -1.022 0.000 1.055 33 Y CA -0.787 56.930 58.100 -0.639 0.000 1.143 33 Y CB 0.608 38.743 38.460 -0.541 0.000 1.193 33 Y HN 0.167 nan 8.280 nan 0.000 0.477 34 W N 1.112 122.374 121.300 -0.063 0.000 2.819 34 W HA 0.721 5.396 4.660 0.025 0.000 0.337 34 W C -0.624 175.778 176.519 -0.196 0.000 1.077 34 W CA -0.580 56.494 57.345 -0.451 0.000 1.226 34 W CB 1.932 30.573 29.460 -1.366 0.000 1.419 34 W HN 0.303 nan 8.180 nan 0.000 0.502 35 S N 0.592 116.285 115.700 -0.012 0.000 2.634 35 S HA 0.622 5.107 4.470 0.026 0.000 0.296 35 S C -1.808 172.747 174.600 -0.075 0.000 1.104 35 S CA -0.893 57.381 58.200 0.124 0.000 0.920 35 S CB 1.541 64.809 63.200 0.113 0.000 1.111 35 S HN 0.440 nan 8.310 nan 0.000 0.493 36 W N 1.019 122.424 121.300 0.175 0.000 2.683 36 W HA 0.695 5.369 4.660 0.024 0.000 0.329 36 W C -1.187 175.324 176.519 -0.013 0.000 1.037 36 W CA -0.339 57.117 57.345 0.185 0.000 1.232 36 W CB 1.019 30.663 29.460 0.306 0.000 1.390 36 W HN 0.348 nan 8.180 nan 0.000 0.465 37 I N 3.636 124.375 120.570 0.281 0.000 2.689 37 I HA 0.590 4.775 4.170 0.026 0.000 0.299 37 I C -0.214 176.078 176.117 0.291 0.000 1.059 37 I CA -1.246 60.158 61.300 0.173 0.000 1.055 37 I CB 2.022 40.139 38.000 0.194 0.000 1.243 37 I HN 0.417 nan 8.210 nan 0.000 0.425 38 R N 3.029 123.601 120.500 0.120 0.000 2.740 38 R HA 0.693 5.049 4.340 0.026 0.000 0.273 38 R C -1.350 174.941 176.300 -0.014 0.000 0.998 38 R CA -1.071 54.967 56.100 -0.103 0.000 0.900 38 R CB 1.988 31.889 30.300 -0.665 0.000 1.223 38 R HN 0.474 nan 8.270 nan 0.000 0.466 39 K N 2.834 123.218 120.400 -0.027 0.000 2.507 39 K HA 0.403 4.738 4.320 0.026 0.000 0.253 39 K C -2.601 173.982 176.600 -0.029 0.000 0.969 39 K CA -2.008 54.295 56.287 0.026 0.000 0.908 39 K CB 1.996 34.570 32.500 0.123 0.000 1.127 39 K HN 0.409 nan 8.250 nan 0.000 0.437 40 P HA 0.162 nan 4.420 nan 0.000 0.271 40 P C -2.635 174.667 177.300 0.004 0.000 1.218 40 P CA -1.336 61.754 63.100 -0.017 0.000 0.780 40 P CB 0.203 31.901 31.700 -0.002 0.000 0.901 41 P HA 0.057 nan 4.420 nan 0.000 0.262 41 P C 0.783 178.091 177.300 0.014 0.000 1.199 41 P CA 1.259 64.368 63.100 0.014 0.000 0.763 41 P CB -0.103 31.606 31.700 0.016 0.000 0.790 42 G N 1.632 110.440 108.800 0.014 0.000 2.198 42 G HA2 -0.216 3.760 3.960 0.026 0.000 0.260 42 G HA3 -0.216 3.760 3.960 0.026 0.000 0.260 42 G C 0.032 174.940 174.900 0.013 0.000 1.025 42 G CA -0.003 45.105 45.100 0.013 0.000 0.769 42 G HN 0.487 nan 8.290 nan 0.000 0.507 43 K N -1.091 119.318 120.400 0.015 0.000 2.469 43 K HA 0.754 5.089 4.320 0.026 0.000 0.268 43 K C 0.843 177.454 176.600 0.019 0.000 1.027 43 K CA -0.209 56.088 56.287 0.017 0.000 0.893 43 K CB 0.764 33.275 32.500 0.019 0.000 1.460 43 K HN 0.418 nan 8.250 nan 0.000 0.449 44 G N 0.095 108.909 108.800 0.023 0.000 2.531 44 G HA2 0.477 4.452 3.960 0.026 0.000 0.253 44 G HA3 0.477 4.452 3.960 0.026 0.000 0.253 44 G C -0.379 174.543 174.900 0.038 0.000 1.439 44 G CA -0.705 44.410 45.100 0.025 0.000 1.056 44 G HN 0.267 nan 8.290 nan 0.000 0.555 45 L N -0.014 121.237 121.223 0.046 0.000 2.350 45 L HA 0.448 4.803 4.340 0.026 0.000 0.275 45 L C 0.173 177.106 176.870 0.105 0.000 1.099 45 L CA -0.235 54.651 54.840 0.076 0.000 0.808 45 L CB 1.425 43.528 42.059 0.075 0.000 1.149 45 L HN 0.618 nan 8.230 nan 0.000 0.442 46 E N 1.882 122.155 120.200 0.122 0.000 2.256 46 E HA 0.233 4.599 4.350 0.026 0.000 0.268 46 E C -1.744 174.985 176.600 0.214 0.000 0.877 46 E CA -0.715 55.778 56.400 0.155 0.000 0.757 46 E CB 1.581 31.345 29.700 0.107 0.000 1.183 46 E HN 0.410 nan 8.360 nan 0.000 0.418 47 Y N 5.005 125.400 120.300 0.159 0.000 2.365 47 Y HA 0.218 4.782 4.550 0.023 0.000 0.340 47 Y C 0.920 176.971 175.900 0.252 0.000 1.016 47 Y CA 0.036 58.261 58.100 0.209 0.000 1.196 47 Y CB 0.678 39.246 38.460 0.179 0.000 1.167 47 Y HN 0.653 nan 8.280 nan 0.000 0.509 48 I N 3.216 123.989 120.570 0.338 0.000 2.277 48 I HA 0.077 4.262 4.170 0.026 0.000 0.243 48 I C 1.293 177.730 176.117 0.533 0.000 1.094 48 I CA 1.285 62.826 61.300 0.401 0.000 1.393 48 I CB -0.212 38.036 38.000 0.414 0.000 1.078 48 I HN 0.785 nan 8.210 nan 0.000 0.417 49 G N -0.834 108.359 108.800 0.656 0.000 2.341 49 G HA2 0.301 4.277 3.960 0.026 0.000 0.293 49 G HA3 0.301 4.277 3.960 0.026 0.000 0.293 49 G C -1.941 173.416 174.900 0.761 0.000 1.298 49 G CA -0.308 45.210 45.100 0.697 0.000 0.868 49 G HN 0.178 nan 8.290 nan 0.000 0.540 50 Y N -2.677 117.867 120.300 0.406 0.000 2.656 50 Y HA 0.814 5.378 4.550 0.023 0.000 0.334 50 Y C -1.365 174.622 175.900 0.145 0.000 1.179 50 Y CA -1.364 56.936 58.100 0.333 0.000 1.050 50 Y CB 1.397 40.120 38.460 0.438 0.000 1.308 50 Y HN 1.296 nan 8.280 nan 0.000 0.456 51 V N 2.673 122.674 119.914 0.144 0.000 2.555 51 V HA 0.844 4.980 4.120 0.026 0.000 0.302 51 V C -0.446 175.561 176.094 -0.145 0.000 1.038 51 V CA 0.222 62.471 62.300 -0.084 0.000 0.887 51 V CB 1.559 33.396 31.823 0.025 0.000 0.991 51 V HN 1.314 nan 8.190 nan 0.000 0.434 52 S N 5.094 120.533 115.700 -0.436 0.000 2.776 52 S HA 0.419 4.904 4.470 0.026 0.000 0.306 52 S C 0.904 175.074 174.600 -0.717 0.000 1.114 52 S CA 0.078 57.675 58.200 -1.005 0.000 0.973 52 S CB 0.794 63.234 63.200 -1.267 0.000 1.250 52 S HN 1.154 nan 8.310 nan 0.000 0.549 53 Y N 0.576 120.442 120.300 -0.724 0.000 2.114 53 Y HA -0.122 4.444 4.550 0.027 0.000 0.282 53 Y C 2.498 178.304 175.900 -0.156 0.000 1.165 53 Y CA 1.799 59.752 58.100 -0.245 0.000 1.148 53 Y CB -1.295 37.122 38.460 -0.072 0.000 0.972 53 Y HN 0.658 nan 8.280 nan 0.000 0.504 54 S N -0.272 114.919 115.700 -0.849 0.000 2.447 54 S HA 0.144 4.630 4.470 0.026 0.000 0.233 54 S C 1.891 176.338 174.600 -0.256 0.000 1.006 54 S CA 1.058 58.986 58.200 -0.453 0.000 0.957 54 S CB -0.643 62.200 63.200 -0.594 0.000 0.773 54 S HN 1.297 nan 8.310 nan 0.000 0.507 55 G N 0.715 109.340 108.800 -0.292 0.000 2.211 55 G HA2 -0.212 3.763 3.960 0.026 0.000 0.201 55 G HA3 -0.212 3.763 3.960 0.026 0.000 0.201 55 G C 0.182 174.934 174.900 -0.246 0.000 0.997 55 G CA 0.088 45.075 45.100 -0.188 0.000 0.652 55 G HN 1.450 nan 8.290 nan 0.000 0.500 56 S N 0.728 116.217 115.700 -0.351 0.000 2.560 56 S HA 0.545 5.030 4.470 0.026 0.000 0.284 56 S C 0.318 174.615 174.600 -0.507 0.000 1.327 56 S CA 0.989 58.937 58.200 -0.420 0.000 1.055 56 S CB 1.399 64.318 63.200 -0.469 0.000 0.868 56 S HN 1.695 nan 8.310 nan 0.000 0.506 57 T N 0.284 114.470 114.554 -0.613 0.000 2.863 57 T HA 0.602 4.967 4.350 0.026 0.000 0.285 57 T C -1.352 172.715 174.700 -1.055 0.000 1.009 57 T CA -0.688 60.961 62.100 -0.751 0.000 0.989 57 T CB 0.684 69.135 68.868 -0.695 0.000 1.004 57 T HN 0.609 nan 8.240 nan 0.000 0.455 58 Y N 1.225 120.983 120.300 -0.904 0.000 2.341 58 Y HA 0.581 5.145 4.550 0.023 0.000 0.338 58 Y C -0.963 174.663 175.900 -0.456 0.000 0.965 58 Y CA -1.024 56.696 58.100 -0.635 0.000 1.108 58 Y CB 1.586 39.695 38.460 -0.584 0.000 1.180 58 Y HN 0.646 nan 8.280 nan 0.000 0.458 59 Y N 1.597 121.991 120.300 0.156 0.000 2.364 59 Y HA 0.248 4.812 4.550 0.022 0.000 0.340 59 Y C 0.222 176.236 175.900 0.189 0.000 0.975 59 Y CA -1.844 56.360 58.100 0.173 0.000 1.089 59 Y CB 1.091 39.612 38.460 0.102 0.000 1.192 59 Y HN 0.540 nan 8.280 nan 0.000 0.454 60 N N 4.582 123.513 118.700 0.385 0.000 2.411 60 N HA 0.008 4.763 4.740 0.026 0.000 0.265 60 N C -1.921 173.720 175.510 0.218 0.000 1.266 60 N CA -0.985 52.233 53.050 0.281 0.000 0.889 60 N CB 1.179 39.834 38.487 0.281 0.000 1.069 60 N HN 0.374 nan 8.380 nan 0.000 0.476 61 P HA -0.123 nan 4.420 nan 0.000 0.219 61 P C 1.203 178.565 177.300 0.103 0.000 1.146 61 P CA 1.150 64.328 63.100 0.130 0.000 0.808 61 P CB 0.089 31.855 31.700 0.110 0.000 0.779 62 S N -0.858 114.906 115.700 0.107 0.000 2.469 62 S HA -0.095 4.391 4.470 0.026 0.000 0.238 62 S C 1.523 176.172 174.600 0.080 0.000 0.998 62 S CA 0.881 59.133 58.200 0.087 0.000 0.957 62 S CB -1.417 61.839 63.200 0.092 0.000 0.764 62 S HN 0.151 nan 8.310 nan 0.000 0.514 63 L N 0.541 121.819 121.223 0.092 0.000 2.645 63 L HA 0.235 4.591 4.340 0.026 0.000 0.234 63 L C 0.232 177.124 176.870 0.035 0.000 1.165 63 L CA -0.287 54.594 54.840 0.069 0.000 0.944 63 L CB -0.362 41.748 42.059 0.085 0.000 1.149 63 L HN 0.083 nan 8.230 nan 0.000 0.446 64 K N 0.253 120.677 120.400 0.040 0.000 3.078 64 K HA -0.235 4.101 4.320 0.026 0.000 0.261 64 K C 0.768 177.368 176.600 -0.000 0.000 0.947 64 K CA 0.847 57.148 56.287 0.023 0.000 0.702 64 K CB -1.999 30.511 32.500 0.017 0.000 1.318 64 K HN 0.483 nan 8.250 nan 0.000 0.473 65 S N -2.157 113.539 115.700 -0.007 0.000 3.476 65 S HA -0.251 4.234 4.470 0.026 0.000 0.309 65 S C 1.036 175.568 174.600 -0.113 0.000 1.222 65 S CA 1.592 59.758 58.200 -0.056 0.000 0.922 65 S CB -0.752 62.434 63.200 -0.024 0.000 1.023 65 S HN 0.583 nan 8.310 nan 0.000 0.591 66 R N -0.211 120.224 120.500 -0.107 0.000 2.280 66 R HA 0.260 4.616 4.340 0.026 0.000 0.195 66 R C 0.830 177.019 176.300 -0.185 0.000 0.935 66 R CA 0.458 56.488 56.100 -0.116 0.000 1.033 66 R CB 0.373 30.633 30.300 -0.067 0.000 0.964 66 R HN 0.403 nan 8.270 nan 0.000 0.489 67 V N 0.979 120.720 119.914 -0.289 0.000 2.617 67 V HA 0.350 4.486 4.120 0.026 0.000 0.298 67 V C -0.669 174.991 176.094 -0.722 0.000 1.048 67 V CA 0.065 62.129 62.300 -0.394 0.000 0.964 67 V CB 1.940 33.605 31.823 -0.262 0.000 1.004 67 V HN 0.056 nan 8.190 nan 0.000 0.466 68 T N 7.399 121.716 114.554 -0.396 0.000 2.952 68 T HA 0.598 4.963 4.350 0.026 0.000 0.305 68 T C -0.821 173.950 174.700 0.117 0.000 1.064 68 T CA -0.175 61.812 62.100 -0.188 0.000 1.008 68 T CB 1.236 70.049 68.868 -0.091 0.000 1.078 68 T HN 0.546 nan 8.240 nan 0.000 0.459 69 I N 2.933 123.751 120.570 0.412 0.000 2.498 69 I HA 0.589 4.774 4.170 0.026 0.000 0.290 69 I C -0.023 176.281 176.117 0.311 0.000 1.032 69 I CA -0.656 60.896 61.300 0.420 0.000 1.073 69 I CB 2.055 40.399 38.000 0.574 0.000 1.251 69 I HN 0.754 nan 8.210 nan 0.000 0.426 70 S N 4.839 120.717 115.700 0.295 0.000 2.627 70 S HA 0.803 5.289 4.470 0.026 0.000 0.283 70 S C -1.011 173.741 174.600 0.252 0.000 1.127 70 S CA -0.775 57.552 58.200 0.212 0.000 0.863 70 S CB 2.303 65.585 63.200 0.137 0.000 1.121 70 S HN 0.235 nan 8.310 nan 0.000 0.479 71 V N 1.678 121.697 119.914 0.175 0.000 2.495 71 V HA 0.509 4.645 4.120 0.026 0.000 0.298 71 V C -0.909 175.247 176.094 0.102 0.000 1.031 71 V CA -0.536 61.861 62.300 0.161 0.000 0.871 71 V CB 1.623 33.530 31.823 0.140 0.000 0.988 71 V HN 1.019 nan 8.190 nan 0.000 0.432 72 D N 3.169 123.619 120.400 0.083 0.000 2.505 72 D HA 0.144 4.800 4.640 0.026 0.000 0.242 72 D C 1.422 177.740 176.300 0.031 0.000 1.136 72 D CA 0.028 54.056 54.000 0.047 0.000 0.954 72 D CB 1.431 42.251 40.800 0.033 0.000 1.002 72 D HN 0.709 nan 8.370 nan 0.000 0.512 73 T N -0.726 113.851 114.554 0.037 0.000 2.929 73 T HA -0.116 4.249 4.350 0.026 0.000 0.271 73 T C 1.691 176.404 174.700 0.022 0.000 1.085 73 T CA 0.936 63.056 62.100 0.034 0.000 1.125 73 T CB 0.068 68.963 68.868 0.044 0.000 0.874 73 T HN 0.103 nan 8.240 nan 0.000 0.494 74 S N 1.908 117.618 115.700 0.017 0.000 2.357 74 S HA 0.057 4.542 4.470 0.026 0.000 0.221 74 S C 1.733 176.335 174.600 0.004 0.000 1.031 74 S CA 0.762 58.969 58.200 0.011 0.000 0.982 74 S CB -0.153 63.053 63.200 0.009 0.000 0.853 74 S HN 0.589 nan 8.310 nan 0.000 0.458 75 K N 1.470 121.870 120.400 -0.000 0.000 2.446 75 K HA 0.221 4.556 4.320 0.026 0.000 0.203 75 K C -0.136 176.452 176.600 -0.020 0.000 1.027 75 K CA -0.189 56.092 56.287 -0.010 0.000 1.166 75 K CB -0.130 32.364 32.500 -0.011 0.000 0.869 75 K HN 0.266 nan 8.250 nan 0.000 0.504 76 N N 2.468 121.158 118.700 -0.018 0.000 2.686 76 N HA -0.216 4.540 4.740 0.026 0.000 0.261 76 N C -1.151 174.314 175.510 -0.075 0.000 1.001 76 N CA 0.714 53.742 53.050 -0.038 0.000 0.764 76 N CB -0.352 38.114 38.487 -0.035 0.000 0.898 76 N HN 0.459 nan 8.380 nan 0.000 0.544 77 R N -0.561 119.904 120.500 -0.058 0.000 2.734 77 R HA 0.654 5.010 4.340 0.026 0.000 0.271 77 R C -1.010 175.310 176.300 0.034 0.000 1.021 77 R CA -0.967 55.089 56.100 -0.073 0.000 0.893 77 R CB 0.870 31.120 30.300 -0.083 0.000 1.244 77 R HN 0.038 nan 8.270 nan 0.000 0.464 78 F N -1.142 118.730 119.950 -0.130 0.000 2.603 78 F HA 0.859 5.400 4.527 0.025 0.000 0.317 78 F C -1.021 174.921 175.800 0.237 0.000 1.066 78 F CA -0.915 57.092 58.000 0.012 0.000 0.941 78 F CB 2.471 41.435 39.000 -0.060 0.000 1.291 78 F HN 0.531 nan 8.300 nan 0.000 0.472 79 S N 1.182 117.128 115.700 0.409 0.000 2.704 79 S HA 0.810 5.295 4.470 0.026 0.000 0.296 79 S C -1.921 172.834 174.600 0.258 0.000 1.138 79 S CA -0.685 57.684 58.200 0.283 0.000 0.875 79 S CB 2.046 65.293 63.200 0.079 0.000 1.151 79 S HN 0.826 nan 8.310 nan 0.000 0.500 80 L N 1.596 122.649 121.223 -0.284 0.000 2.436 80 L HA 0.653 5.008 4.340 0.026 0.000 0.268 80 L C -1.634 174.994 176.870 -0.402 0.000 0.974 80 L CA -0.121 54.355 54.840 -0.608 0.000 0.826 80 L CB 1.398 42.467 42.059 -1.651 0.000 1.291 80 L HN 0.556 nan 8.230 nan 0.000 0.406 81 K N 5.399 125.640 120.400 -0.265 0.000 2.579 81 K HA 0.553 4.889 4.320 0.026 0.000 0.250 81 K C -1.769 174.710 176.600 -0.202 0.000 0.952 81 K CA -0.724 55.435 56.287 -0.213 0.000 0.857 81 K CB 2.127 34.544 32.500 -0.138 0.000 1.123 81 K HN 0.500 nan 8.250 nan 0.000 0.433 82 L N 3.938 125.040 121.223 -0.202 0.000 2.298 82 L HA 0.394 4.749 4.340 0.026 0.000 0.284 82 L C -0.737 176.061 176.870 -0.120 0.000 1.013 82 L CA -0.342 54.407 54.840 -0.153 0.000 0.824 82 L CB 0.857 42.832 42.059 -0.140 0.000 1.221 82 L HN 0.486 nan 8.230 nan 0.000 0.418 83 N N 2.148 120.788 118.700 -0.101 0.000 2.408 83 N HA 0.232 4.988 4.740 0.026 0.000 0.260 83 N C -0.057 175.419 175.510 -0.057 0.000 1.242 83 N CA -0.082 52.921 53.050 -0.078 0.000 0.959 83 N CB 0.845 39.289 38.487 -0.072 0.000 1.201 83 N HN 0.613 nan 8.380 nan 0.000 0.511 84 S N -1.175 114.497 115.700 -0.046 0.000 3.292 84 S HA -0.118 4.368 4.470 0.026 0.000 0.360 84 S C 0.541 175.126 174.600 -0.025 0.000 0.930 84 S CA 0.228 58.409 58.200 -0.032 0.000 1.317 84 S CB -1.949 61.236 63.200 -0.026 0.000 0.920 84 S HN 0.500 nan 8.310 nan 0.000 0.540 85 V N -0.382 119.515 119.914 -0.029 0.000 3.003 85 V HA 0.891 5.026 4.120 0.026 0.000 0.305 85 V C 0.614 176.705 176.094 -0.005 0.000 1.078 85 V CA 0.161 62.451 62.300 -0.016 0.000 1.083 85 V CB 1.555 33.362 31.823 -0.027 0.000 1.039 85 V HN 0.934 nan 8.190 nan 0.000 0.481 86 T N -1.124 113.435 114.554 0.008 0.000 2.787 86 T HA 0.708 5.073 4.350 0.026 0.000 0.297 86 T C 0.930 175.642 174.700 0.020 0.000 1.221 86 T CA -0.161 61.946 62.100 0.010 0.000 1.006 86 T CB 1.288 70.163 68.868 0.011 0.000 1.328 86 T HN 1.528 nan 8.240 nan 0.000 0.509 87 A N 0.690 123.520 122.820 0.017 0.000 1.971 87 A HA 0.041 4.377 4.320 0.026 0.000 0.222 87 A C 2.566 180.168 177.584 0.031 0.000 1.182 87 A CA 2.868 54.918 52.037 0.022 0.000 0.649 87 A CB -1.655 17.355 19.000 0.017 0.000 0.818 87 A HN 1.597 nan 8.150 nan 0.000 0.458 88 A N -0.426 122.412 122.820 0.031 0.000 2.024 88 A HA -0.169 4.166 4.320 0.026 0.000 0.220 88 A C 1.451 179.067 177.584 0.053 0.000 1.164 88 A CA 1.672 53.731 52.037 0.037 0.000 0.643 88 A CB -0.430 18.590 19.000 0.033 0.000 0.806 88 A HN 0.518 nan 8.150 nan 0.000 0.451 89 D N -0.014 120.427 120.400 0.069 0.000 2.324 89 D HA 0.036 4.692 4.640 0.026 0.000 0.235 89 D C -0.118 176.281 176.300 0.165 0.000 1.095 89 D CA 0.375 54.450 54.000 0.124 0.000 0.871 89 D CB -0.162 40.714 40.800 0.126 0.000 0.906 89 D HN 0.199 nan 8.370 nan 0.000 0.522 90 T N 1.278 115.893 114.554 0.101 0.000 2.834 90 T HA 0.483 4.849 4.350 0.026 0.000 0.298 90 T C 0.249 174.995 174.700 0.076 0.000 0.966 90 T CA -0.068 62.093 62.100 0.101 0.000 1.141 90 T CB 1.185 70.087 68.868 0.056 0.000 0.905 90 T HN 0.186 nan 8.240 nan 0.000 0.535 91 A N 3.015 125.897 122.820 0.103 0.000 2.410 91 A HA 0.591 4.927 4.320 0.026 0.000 0.300 91 A C -1.514 176.071 177.584 0.001 0.000 1.077 91 A CA -0.749 51.272 52.037 -0.027 0.000 0.610 91 A CB 0.663 19.525 19.000 -0.230 0.000 1.371 91 A HN 0.548 nan 8.150 nan 0.000 0.510 92 V N 1.274 121.127 119.914 -0.103 0.000 2.350 92 V HA 0.462 4.598 4.120 0.026 0.000 0.276 92 V C -1.190 174.755 176.094 -0.248 0.000 1.028 92 V CA -0.153 62.068 62.300 -0.132 0.000 0.860 92 V CB 0.437 32.138 31.823 -0.204 0.000 0.990 92 V HN 0.623 nan 8.190 nan 0.000 0.453 93 Y N 4.495 124.708 120.300 -0.145 0.000 2.323 93 Y HA 0.585 5.151 4.550 0.026 0.000 0.331 93 Y C -0.240 175.660 175.900 0.000 0.000 1.092 93 Y CA -0.525 57.592 58.100 0.028 0.000 1.150 93 Y CB 1.069 39.588 38.460 0.099 0.000 1.200 93 Y HN 0.526 nan 8.280 nan 0.000 0.472 94 Y N 1.524 122.106 120.300 0.469 0.000 2.409 94 Y HA 0.539 5.103 4.550 0.024 0.000 0.343 94 Y C -0.039 176.040 175.900 0.299 0.000 0.973 94 Y CA -1.308 57.046 58.100 0.423 0.000 1.064 94 Y CB 1.374 40.157 38.460 0.538 0.000 1.207 94 Y HN 0.698 nan 8.280 nan 0.000 0.452 95 c N 0.849 119.571 118.600 0.203 0.000 2.365 95 c HA 1.038 5.623 4.570 0.026 0.000 0.349 95 c C -0.014 173.997 174.090 -0.130 0.000 1.191 95 c CA -0.756 55.400 56.329 -0.289 0.000 2.114 95 c CB 0.407 42.468 42.510 -0.748 0.000 2.367 95 c HN 1.061 nan 8.230 nan 0.000 0.530 96 A N 1.683 124.374 122.820 -0.214 0.000 2.597 96 A HA 0.756 5.092 4.320 0.026 0.000 0.292 96 A C -0.819 176.677 177.584 -0.146 0.000 1.057 96 A CA -0.726 51.072 52.037 -0.398 0.000 0.674 96 A CB 0.845 18.946 19.000 -1.498 0.000 1.278 96 A HN 1.063 nan 8.150 nan 0.000 0.416 97 R N 0.334 120.789 120.500 -0.075 0.000 2.543 97 R HA 0.190 4.545 4.340 0.026 0.000 0.277 97 R C 0.877 177.061 176.300 -0.193 0.000 1.074 97 R CA -0.000 55.993 56.100 -0.178 0.000 1.076 97 R CB 0.301 30.547 30.300 -0.089 0.000 0.993 97 R HN 0.883 nan 8.270 nan 0.000 0.459 98 W N 4.219 125.285 121.300 -0.391 0.000 2.325 98 W HA -0.237 4.438 4.660 0.024 0.000 0.299 98 W C 0.623 176.990 176.519 -0.255 0.000 1.215 98 W CA 2.069 59.243 57.345 -0.284 0.000 1.244 98 W CB 0.103 29.398 29.460 -0.274 0.000 1.140 98 W HN 0.781 nan 8.180 nan 0.000 0.523 99 D N -0.675 119.715 120.400 -0.017 0.000 2.378 99 D HA 0.049 4.705 4.640 0.026 0.000 0.222 99 D C 2.023 178.181 176.300 -0.236 0.000 0.980 99 D CA 1.627 55.521 54.000 -0.176 0.000 0.907 99 D CB -0.598 40.183 40.800 -0.032 0.000 0.899 99 D HN 0.321 nan 8.370 nan 0.000 0.527 100 G N 1.108 109.780 108.800 -0.212 0.000 2.184 100 G HA2 -0.367 3.608 3.960 0.026 0.000 0.264 100 G HA3 -0.367 3.608 3.960 0.026 0.000 0.264 100 G C 0.964 175.912 174.900 0.080 0.000 0.975 100 G CA 0.777 45.843 45.100 -0.056 0.000 0.642 100 G HN 0.469 nan 8.290 nan 0.000 0.536 101 D N -0.430 119.921 120.400 -0.081 0.000 2.123 101 D HA 0.052 4.708 4.640 0.026 0.000 0.200 101 D C 0.761 176.913 176.300 -0.245 0.000 0.976 101 D CA 1.133 55.007 54.000 -0.211 0.000 0.831 101 D CB -0.243 40.316 40.800 -0.403 0.000 0.974 101 D HN 0.466 nan 8.370 nan 0.000 0.469 102 Y N -1.271 119.082 120.300 0.087 0.000 2.377 102 Y HA 0.477 5.043 4.550 0.026 0.000 0.339 102 Y C -0.511 175.415 175.900 0.043 0.000 1.011 102 Y CA -1.086 57.103 58.100 0.149 0.000 1.093 102 Y CB 1.337 39.880 38.460 0.138 0.000 1.201 102 Y HN -0.152 nan 8.280 nan 0.000 0.455 103 W N 0.232 121.674 121.300 0.237 0.000 2.962 103 W HA 0.690 5.364 4.660 0.023 0.000 0.341 103 W C 0.179 176.812 176.519 0.189 0.000 1.155 103 W CA -1.273 56.174 57.345 0.171 0.000 1.165 103 W CB 1.406 30.904 29.460 0.063 0.000 1.435 103 W HN 0.695 nan 8.180 nan 0.000 0.546 104 G N 0.198 109.267 108.800 0.448 0.000 2.557 104 G HA2 0.280 4.256 3.960 0.026 0.000 0.292 104 G HA3 0.280 4.256 3.960 0.026 0.000 0.292 104 G C 0.585 175.718 174.900 0.388 0.000 1.237 104 G CA -0.363 44.934 45.100 0.328 0.000 0.978 104 G HN 0.615 nan 8.290 nan 0.000 0.498 105 Q N -0.677 119.281 119.800 0.264 0.000 2.224 105 Q HA 0.244 4.600 4.340 0.026 0.000 0.203 105 Q C 0.975 177.136 176.000 0.268 0.000 0.970 105 Q CA 0.966 56.910 55.803 0.235 0.000 0.865 105 Q CB -0.229 28.592 28.738 0.138 0.000 0.922 105 Q HN 1.635 nan 8.270 nan 0.000 0.445 106 G N 1.296 110.216 108.800 0.199 0.000 2.785 106 G HA2 -0.124 3.852 3.960 0.026 0.000 0.686 106 G HA3 -0.124 3.852 3.960 0.026 0.000 0.686 106 G C -1.231 173.603 174.900 -0.111 0.000 1.155 106 G CA -0.200 44.788 45.100 -0.186 0.000 0.760 106 G HN 0.481 nan 8.290 nan 0.000 0.624 107 I N 2.037 122.540 120.570 -0.111 0.000 2.533 107 I HA 0.691 4.877 4.170 0.026 0.000 0.290 107 I C -0.322 175.799 176.117 0.006 0.000 1.056 107 I CA -1.443 59.847 61.300 -0.017 0.000 1.057 107 I CB 1.499 39.518 38.000 0.033 0.000 1.240 107 I HN 0.786 nan 8.210 nan 0.000 0.423 108 L N 8.669 129.896 121.223 0.006 0.000 2.319 108 L HA 0.507 4.862 4.340 0.026 0.000 0.280 108 L C -1.179 175.722 176.870 0.053 0.000 1.099 108 L CA 0.169 55.030 54.840 0.034 0.000 0.828 108 L CB 1.283 43.351 42.059 0.015 0.000 1.150 108 L HN 0.403 nan 8.230 nan 0.000 0.442 109 V N 4.306 124.284 119.914 0.107 0.000 2.444 109 V HA 0.509 4.644 4.120 0.026 0.000 0.294 109 V C -0.222 175.917 176.094 0.074 0.000 1.022 109 V CA -0.490 61.847 62.300 0.063 0.000 0.850 109 V CB 1.885 33.715 31.823 0.012 0.000 0.992 109 V HN 0.859 nan 8.190 nan 0.000 0.426 110 T N 4.104 118.677 114.554 0.032 0.000 2.792 110 T HA 0.425 4.791 4.350 0.026 0.000 0.280 110 T C -0.090 174.620 174.700 0.015 0.000 0.990 110 T CA -0.389 61.729 62.100 0.030 0.000 0.960 110 T CB 1.649 70.528 68.868 0.019 0.000 0.939 110 T HN 0.293 nan 8.240 nan 0.000 0.439 111 V N 3.207 123.133 119.914 0.021 0.000 2.219 111 V HA 0.201 4.336 4.120 0.026 0.000 0.267 111 V C 0.975 177.074 176.094 0.008 0.000 1.266 111 V CA -0.586 61.720 62.300 0.009 0.000 1.270 111 V CB 0.275 32.106 31.823 0.014 0.000 1.356 111 V HN 1.031 nan 8.190 nan 0.000 0.490 112 S N 2.757 118.460 115.700 0.005 0.000 2.946 112 S HA 0.208 4.694 4.470 0.026 0.000 0.349 112 S C 0.379 174.981 174.600 0.003 0.000 1.189 112 S CA 0.565 58.768 58.200 0.005 0.000 1.285 112 S CB -0.313 62.888 63.200 0.002 0.000 1.010 112 S HN 0.789 nan 8.310 nan 0.000 0.538 113 S N 0.000 115.703 115.700 0.005 0.000 2.498 113 S HA 0.000 4.486 4.470 0.026 0.000 0.327 113 S CA 0.000 58.202 58.200 0.004 0.000 1.107 113 S CB 0.000 63.201 63.200 0.002 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517