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 2de7_1_D DATA FIRST_RESID 4 DATA SEQUENCE IWLKVCAASD MQPGTIRRVN RVGAAPLAVY RVGDQFYATE DTCTHGIASL DATA SEQUENCE SEGTLDGDVI ECPFHGGAFN VCTGMPASSP CTVPLGVFEV EVKEGEVYVA DATA SEQUENCE GEKKL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.083 176.117 -0.057 0.000 1.063 4 I CA 0.000 61.324 61.300 0.040 0.000 1.566 4 I CB 0.000 38.068 38.000 0.112 0.000 1.214 5 W N 2.655 123.965 121.300 0.016 0.000 2.655 5 W HA 0.743 5.403 4.660 -0.001 0.000 0.358 5 W C -0.290 176.283 176.519 0.090 0.000 1.100 5 W CA -0.423 56.952 57.345 0.051 0.000 1.195 5 W CB 0.935 30.398 29.460 0.006 0.000 1.403 5 W HN -0.285 nan 8.180 nan 0.000 0.589 6 L N 1.750 123.192 121.223 0.364 0.000 2.354 6 L HA 0.477 4.816 4.340 -0.001 0.000 0.269 6 L C -0.187 176.850 176.870 0.278 0.000 1.005 6 L CA -1.331 53.655 54.840 0.243 0.000 0.819 6 L CB 1.641 43.760 42.059 0.100 0.000 1.311 6 L HN 0.225 nan 8.230 nan 0.000 0.423 7 K N 1.490 121.989 120.400 0.165 0.000 2.285 7 K HA 0.250 4.569 4.320 -0.001 0.000 0.286 7 K C 0.282 176.824 176.600 -0.097 0.000 1.072 7 K CA -0.345 55.920 56.287 -0.037 0.000 0.913 7 K CB 1.838 34.326 32.500 -0.020 0.000 1.067 7 K HN 0.375 nan 8.250 nan 0.000 0.479 8 V N 1.933 121.741 119.914 -0.175 0.000 2.398 8 V HA -0.034 4.085 4.120 -0.001 0.000 0.236 8 V C 0.893 176.900 176.094 -0.146 0.000 1.054 8 V CA 0.773 62.994 62.300 -0.132 0.000 1.060 8 V CB -0.227 31.524 31.823 -0.120 0.000 0.707 8 V HN 1.066 nan 8.190 nan 0.000 0.480 9 C N -1.626 117.551 119.300 -0.206 0.000 3.233 9 C HA 0.819 5.279 4.460 -0.001 0.000 0.358 9 C C -0.314 174.542 174.990 -0.224 0.000 1.461 9 C CA -0.958 57.959 59.018 -0.168 0.000 1.180 9 C CB 0.887 28.571 27.740 -0.094 0.000 1.604 9 C HN 0.691 nan 8.230 nan 0.000 0.437 10 A N 0.445 123.173 122.820 -0.153 0.000 2.309 10 A HA 0.723 5.043 4.320 -0.001 0.000 0.298 10 A C 1.313 178.829 177.584 -0.113 0.000 1.165 10 A CA 0.326 52.272 52.037 -0.151 0.000 0.821 10 A CB 0.577 19.524 19.000 -0.089 0.000 1.102 10 A HN 2.507 nan 8.150 nan 0.000 0.500 11 A N 1.933 124.659 122.820 -0.157 0.000 2.042 11 A HA -0.148 4.172 4.320 -0.001 0.000 0.222 11 A C 2.380 180.057 177.584 0.154 0.000 1.167 11 A CA 2.499 54.545 52.037 0.015 0.000 0.649 11 A CB -0.720 18.296 19.000 0.026 0.000 0.809 11 A HN 1.271 nan 8.150 nan 0.000 0.457 12 S N -0.122 115.609 115.700 0.052 0.000 2.383 12 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 12 S C 1.460 176.087 174.600 0.046 0.000 1.026 12 S CA 1.417 59.645 58.200 0.047 0.000 0.981 12 S CB -0.512 62.696 63.200 0.015 0.000 0.818 12 S HN 0.628 nan 8.310 nan 0.000 0.472 13 D N 0.834 121.254 120.400 0.033 0.000 2.264 13 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 13 D C 0.399 176.730 176.300 0.051 0.000 0.966 13 D CA 0.758 54.775 54.000 0.027 0.000 0.864 13 D CB -0.100 40.702 40.800 0.004 0.000 0.933 13 D HN 0.470 nan 8.370 nan 0.000 0.499 14 M N 1.291 120.951 119.600 0.101 0.000 2.149 14 M HA 0.156 4.636 4.480 -0.001 0.000 0.342 14 M C -0.056 176.283 176.300 0.065 0.000 1.068 14 M CA -0.550 54.814 55.300 0.106 0.000 0.991 14 M CB 2.171 34.895 32.600 0.208 0.000 1.596 14 M HN -0.316 nan 8.290 nan 0.000 0.439 15 Q N 3.054 122.871 119.800 0.029 0.000 2.299 15 Q HA 0.397 4.737 4.340 -0.001 0.000 0.246 15 Q C -2.295 173.692 176.000 -0.021 0.000 0.935 15 Q CA -1.741 54.066 55.803 0.008 0.000 0.887 15 Q CB 0.609 29.352 28.738 0.009 0.000 1.223 15 Q HN 0.318 nan 8.270 nan 0.000 0.439 16 P HA -0.019 nan 4.420 nan 0.000 0.262 16 P C 0.379 177.662 177.300 -0.028 0.000 1.182 16 P CA 1.080 64.144 63.100 -0.061 0.000 0.761 16 P CB 0.314 31.986 31.700 -0.047 0.000 0.795 17 G N 1.414 110.201 108.800 -0.022 0.000 2.141 17 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.242 17 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.242 17 G C 0.251 175.173 174.900 0.037 0.000 0.982 17 G CA 0.215 45.324 45.100 0.015 0.000 0.662 17 G HN 0.769 nan 8.290 nan 0.000 0.527 18 T N -1.278 113.294 114.554 0.030 0.000 2.952 18 T HA 0.822 5.172 4.350 -0.001 0.000 0.286 18 T C 0.223 174.962 174.700 0.064 0.000 1.024 18 T CA -0.824 61.302 62.100 0.043 0.000 1.029 18 T CB 2.565 71.448 68.868 0.026 0.000 1.094 18 T HN 0.538 nan 8.240 nan 0.000 0.515 19 I N 0.164 120.760 120.570 0.044 0.000 2.797 19 I HA 0.663 4.833 4.170 -0.001 0.000 0.307 19 I C 0.057 176.141 176.117 -0.055 0.000 1.033 19 I CA -1.243 60.048 61.300 -0.015 0.000 1.071 19 I CB 2.257 40.256 38.000 -0.001 0.000 1.255 19 I HN 0.569 nan 8.210 nan 0.000 0.445 20 R N 3.044 123.469 120.500 -0.126 0.000 2.512 20 R HA 0.338 4.677 4.340 -0.001 0.000 0.291 20 R C -1.012 175.203 176.300 -0.141 0.000 1.097 20 R CA -0.756 55.288 56.100 -0.093 0.000 0.940 20 R CB 1.800 32.074 30.300 -0.044 0.000 1.198 20 R HN 0.659 nan 8.270 nan 0.000 0.429 21 R N 3.301 123.733 120.500 -0.113 0.000 2.389 21 R HA 0.283 4.622 4.340 -0.001 0.000 0.295 21 R C -1.073 175.164 176.300 -0.105 0.000 1.075 21 R CA -0.205 55.823 56.100 -0.120 0.000 1.005 21 R CB 1.026 31.273 30.300 -0.089 0.000 0.987 21 R HN 0.268 nan 8.270 nan 0.000 0.452 22 V N 5.921 125.760 119.914 -0.125 0.000 2.293 22 V HA 0.184 4.304 4.120 -0.001 0.000 0.275 22 V C -0.416 175.613 176.094 -0.108 0.000 1.021 22 V CA -0.964 61.270 62.300 -0.111 0.000 0.815 22 V CB 1.012 32.758 31.823 -0.128 0.000 1.025 22 V HN 0.801 nan 8.190 nan 0.000 0.448 23 N N 5.065 123.718 118.700 -0.079 0.000 2.470 23 N HA 0.331 5.070 4.740 -0.001 0.000 0.268 23 N C -0.128 175.344 175.510 -0.063 0.000 1.136 23 N CA -0.121 52.888 53.050 -0.068 0.000 0.961 23 N CB 1.310 39.767 38.487 -0.049 0.000 1.067 23 N HN 0.545 nan 8.380 nan 0.000 0.468 24 R N 1.175 121.635 120.500 -0.066 0.000 2.352 24 R HA 0.203 4.543 4.340 -0.001 0.000 0.304 24 R C -0.104 176.173 176.300 -0.038 0.000 1.104 24 R CA -0.739 55.328 56.100 -0.055 0.000 0.991 24 R CB 1.010 31.266 30.300 -0.074 0.000 1.140 24 R HN 0.381 nan 8.270 nan 0.000 0.540 25 V N 0.327 120.225 119.914 -0.026 0.000 2.681 25 V HA 0.158 4.278 4.120 -0.001 0.000 0.306 25 V C 1.265 177.350 176.094 -0.015 0.000 1.077 25 V CA 1.040 63.329 62.300 -0.018 0.000 1.224 25 V CB 0.369 32.185 31.823 -0.013 0.000 0.879 25 V HN 1.018 nan 8.190 nan 0.000 0.494 26 G N 1.903 110.696 108.800 -0.012 0.000 2.225 26 G HA2 0.104 4.064 3.960 -0.001 0.000 0.254 26 G HA3 0.104 4.064 3.960 -0.001 0.000 0.254 26 G C 0.359 175.254 174.900 -0.009 0.000 0.988 26 G CA 0.221 45.316 45.100 -0.008 0.000 0.625 26 G HN 2.410 nan 8.290 nan 0.000 0.527 27 A N -0.813 121.998 122.820 -0.015 0.000 2.564 27 A HA 1.042 5.362 4.320 -0.001 0.000 0.288 27 A C 0.271 177.837 177.584 -0.029 0.000 1.164 27 A CA 0.447 52.474 52.037 -0.015 0.000 0.712 27 A CB 0.700 19.692 19.000 -0.012 0.000 1.303 27 A HN 2.058 nan 8.150 nan 0.000 0.418 28 A N 1.440 124.244 122.820 -0.026 0.000 2.445 28 A HA 0.591 4.910 4.320 -0.001 0.000 0.242 28 A C -2.085 175.448 177.584 -0.085 0.000 1.075 28 A CA -0.857 51.156 52.037 -0.040 0.000 0.777 28 A CB -0.625 18.364 19.000 -0.019 0.000 1.013 28 A HN 0.582 nan 8.150 nan 0.000 0.493 29 P HA 0.350 nan 4.420 nan 0.000 0.272 29 P C -0.774 176.415 177.300 -0.185 0.000 1.223 29 P CA 0.086 63.112 63.100 -0.124 0.000 0.784 29 P CB 0.719 32.364 31.700 -0.092 0.000 0.923 30 L N 0.708 121.791 121.223 -0.234 0.000 2.286 30 L HA 0.802 5.141 4.340 -0.001 0.000 0.265 30 L C 0.158 176.889 176.870 -0.231 0.000 1.012 30 L CA -1.217 53.437 54.840 -0.310 0.000 0.818 30 L CB 1.881 43.654 42.059 -0.477 0.000 1.337 30 L HN 0.373 nan 8.230 nan 0.000 0.438 31 A N 0.937 123.614 122.820 -0.237 0.000 2.353 31 A HA 0.712 5.032 4.320 -0.001 0.000 0.299 31 A C -1.137 176.159 177.584 -0.480 0.000 1.089 31 A CA -0.430 51.388 52.037 -0.366 0.000 0.736 31 A CB 1.545 20.304 19.000 -0.402 0.000 1.195 31 A HN 0.315 nan 8.150 nan 0.000 0.447 32 V N 3.389 123.048 119.914 -0.425 0.000 2.398 32 V HA 0.460 4.580 4.120 -0.001 0.000 0.286 32 V C -1.153 174.778 176.094 -0.272 0.000 1.026 32 V CA -0.299 61.878 62.300 -0.205 0.000 0.868 32 V CB 0.654 32.471 31.823 -0.011 0.000 0.982 32 V HN 0.739 nan 8.190 nan 0.000 0.443 33 Y N 3.110 123.503 120.300 0.155 0.000 2.393 33 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 33 Y C 0.286 176.199 175.900 0.022 0.000 0.988 33 Y CA -1.069 57.094 58.100 0.107 0.000 1.078 33 Y CB 1.322 39.861 38.460 0.131 0.000 1.203 33 Y HN 0.506 nan 8.280 nan 0.000 0.453 34 R N 2.127 122.639 120.500 0.019 0.000 2.239 34 R HA 0.595 4.935 4.340 -0.001 0.000 0.332 34 R C -1.744 174.458 176.300 -0.164 0.000 0.988 34 R CA -0.411 55.467 56.100 -0.371 0.000 0.859 34 R CB 0.529 30.488 30.300 -0.569 0.000 1.148 34 R HN 0.662 nan 8.270 nan 0.000 0.482 35 V N 6.323 126.177 119.914 -0.100 0.000 2.184 35 V HA 0.326 4.446 4.120 -0.001 0.000 0.262 35 V C 1.161 177.228 176.094 -0.045 0.000 1.209 35 V CA 0.576 62.887 62.300 0.018 0.000 1.070 35 V CB 0.004 31.946 31.823 0.198 0.000 1.244 35 V HN 1.179 nan 8.190 nan 0.000 0.477 36 G N 3.703 112.448 108.800 -0.091 0.000 4.269 36 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.290 36 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.290 36 G C 0.429 175.251 174.900 -0.130 0.000 1.570 36 G CA 0.485 45.539 45.100 -0.077 0.000 1.072 36 G HN 0.532 nan 8.290 nan 0.000 0.681 37 D N 1.021 121.355 120.400 -0.110 0.000 2.500 37 D HA 0.216 4.856 4.640 -0.001 0.000 0.217 37 D C 0.424 176.659 176.300 -0.108 0.000 1.159 37 D CA 0.289 54.236 54.000 -0.089 0.000 0.828 37 D CB 0.720 41.515 40.800 -0.008 0.000 1.039 37 D HN 0.355 nan 8.370 nan 0.000 0.512 38 Q N 0.360 120.038 119.800 -0.203 0.000 2.282 38 Q HA 0.399 4.739 4.340 -0.001 0.000 0.260 38 Q C -0.730 174.927 176.000 -0.572 0.000 0.964 38 Q CA -0.483 55.157 55.803 -0.271 0.000 0.880 38 Q CB 1.868 30.461 28.738 -0.243 0.000 1.286 38 Q HN -0.043 nan 8.270 nan 0.000 0.445 39 F N 1.896 121.569 119.950 -0.462 0.000 2.422 39 F HA 0.477 5.003 4.527 -0.001 0.000 0.333 39 F C -0.341 175.140 175.800 -0.531 0.000 1.095 39 F CA -0.471 57.326 58.000 -0.337 0.000 1.038 39 F CB 0.949 39.877 39.000 -0.120 0.000 1.156 39 F HN 0.362 nan 8.300 nan 0.000 0.483 40 Y N 0.555 121.051 120.300 0.328 0.000 2.605 40 Y HA 0.795 5.345 4.550 -0.000 0.000 0.343 40 Y C -0.419 175.692 175.900 0.352 0.000 1.036 40 Y CA -1.696 56.586 58.100 0.302 0.000 1.065 40 Y CB 1.954 40.557 38.460 0.238 0.000 1.288 40 Y HN 0.652 nan 8.280 nan 0.000 0.481 41 A N 0.832 123.947 122.820 0.491 0.000 2.488 41 A HA 0.824 5.144 4.320 -0.001 0.000 0.298 41 A C -0.611 177.209 177.584 0.393 0.000 1.044 41 A CA -0.181 52.068 52.037 0.353 0.000 0.693 41 A CB 1.444 20.572 19.000 0.214 0.000 1.272 41 A HN 0.880 nan 8.150 nan 0.000 0.402 42 T N -1.098 113.661 114.554 0.342 0.000 2.681 42 T HA 0.653 5.002 4.350 -0.001 0.000 0.296 42 T C -0.491 174.305 174.700 0.160 0.000 1.157 42 T CA -0.712 61.599 62.100 0.351 0.000 1.025 42 T CB 0.771 69.805 68.868 0.277 0.000 1.441 42 T HN 0.621 nan 8.240 nan 0.000 0.504 43 E N 0.443 120.757 120.200 0.190 0.000 2.415 43 E HA 0.124 4.474 4.350 -0.001 0.000 0.262 43 E C 0.195 176.792 176.600 -0.004 0.000 1.038 43 E CA -0.011 56.424 56.400 0.057 0.000 0.921 43 E CB 0.819 30.567 29.700 0.079 0.000 0.950 43 E HN 0.773 nan 8.360 nan 0.000 0.438 44 D N 1.154 121.518 120.400 -0.061 0.000 2.213 44 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 44 D C -0.144 176.136 176.300 -0.033 0.000 0.961 44 D CA 0.663 54.633 54.000 -0.052 0.000 0.853 44 D CB 0.339 41.085 40.800 -0.090 0.000 0.967 44 D HN 0.247 nan 8.370 nan 0.000 0.496 45 T N 0.808 115.337 114.554 -0.041 0.000 2.814 45 T HA 0.076 4.425 4.350 -0.001 0.000 0.297 45 T C 0.112 174.800 174.700 -0.019 0.000 0.956 45 T CA -0.476 61.598 62.100 -0.044 0.000 1.123 45 T CB 0.595 69.441 68.868 -0.037 0.000 0.902 45 T HN 0.206 nan 8.240 nan 0.000 0.528 46 C N 5.207 124.510 119.300 0.004 0.000 2.634 46 C HA 0.120 4.579 4.460 -0.001 0.000 0.418 46 C C 2.399 177.471 174.990 0.137 0.000 1.373 46 C CA 0.309 59.408 59.018 0.135 0.000 1.756 46 C CB -0.774 27.070 27.740 0.174 0.000 2.589 46 C HN 1.095 nan 8.230 nan 0.000 0.602 47 T N 1.275 115.929 114.554 0.165 0.000 3.051 47 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 47 T C 1.568 176.407 174.700 0.231 0.000 1.127 47 T CA 1.823 64.011 62.100 0.148 0.000 1.107 47 T CB -0.582 68.354 68.868 0.113 0.000 0.898 47 T HN 0.934 nan 8.240 nan 0.000 0.517 48 H N 0.751 119.950 119.070 0.215 0.000 2.548 48 H HA 0.361 4.916 4.556 -0.001 0.000 0.265 48 H C 1.072 176.504 175.328 0.173 0.000 0.969 48 H CA 0.841 56.997 56.048 0.180 0.000 1.155 48 H CB 0.032 29.911 29.762 0.195 0.000 1.394 48 H HN 0.590 nan 8.280 nan 0.000 0.570 49 G N 0.727 109.590 108.800 0.104 0.000 2.704 49 G HA2 0.141 4.101 3.960 -0.001 0.000 0.118 49 G HA3 0.141 4.101 3.960 -0.001 0.000 0.118 49 G C -0.065 174.859 174.900 0.039 0.000 1.197 49 G CA 0.122 45.264 45.100 0.071 0.000 1.152 49 G HN 0.215 nan 8.290 nan 0.000 0.571 50 I N -1.127 119.453 120.570 0.016 0.000 3.966 50 I HA 0.715 4.885 4.170 -0.001 0.000 0.324 50 I C 0.723 176.660 176.117 -0.300 0.000 1.517 50 I CA -0.257 61.011 61.300 -0.053 0.000 1.117 50 I CB 0.842 38.879 38.000 0.061 0.000 1.190 50 I HN 0.463 nan 8.210 nan 0.000 0.466 51 A N 1.230 123.648 122.820 -0.671 0.000 2.351 51 A HA 0.538 4.857 4.320 -0.001 0.000 0.257 51 A C 0.331 177.660 177.584 -0.425 0.000 1.087 51 A CA -0.093 51.292 52.037 -1.085 0.000 0.798 51 A CB 0.637 18.738 19.000 -1.498 0.000 1.033 51 A HN 0.406 nan 8.150 nan 0.000 0.488 52 S N 1.593 117.107 115.700 -0.311 0.000 2.410 52 S HA 0.348 4.818 4.470 -0.001 0.000 0.304 52 S C 0.975 175.530 174.600 -0.075 0.000 1.095 52 S CA -0.705 57.413 58.200 -0.136 0.000 1.089 52 S CB -0.356 62.793 63.200 -0.086 0.000 0.968 52 S HN 0.555 nan 8.310 nan 0.000 0.480 53 L N 4.393 125.607 121.223 -0.015 0.000 2.191 53 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 53 L C 2.735 179.655 176.870 0.084 0.000 1.103 53 L CA 1.394 56.281 54.840 0.079 0.000 0.769 53 L CB -0.669 41.498 42.059 0.180 0.000 0.908 53 L HN 0.838 nan 8.230 nan 0.000 0.438 54 S N -0.890 114.814 115.700 0.008 0.000 2.469 54 S HA -0.177 4.293 4.470 -0.001 0.000 0.238 54 S C 1.422 176.026 174.600 0.007 0.000 0.998 54 S CA 0.929 59.113 58.200 -0.027 0.000 0.957 54 S CB -0.283 62.867 63.200 -0.083 0.000 0.764 54 S HN 0.534 nan 8.310 nan 0.000 0.514 55 E N 1.010 121.219 120.200 0.015 0.000 2.463 55 E HA 0.265 4.615 4.350 -0.001 0.000 0.193 55 E C 1.101 177.729 176.600 0.047 0.000 1.041 55 E CA -0.069 56.347 56.400 0.027 0.000 0.879 55 E CB 0.407 30.121 29.700 0.024 0.000 0.997 55 E HN 0.653 nan 8.360 nan 0.000 0.478 56 G N 0.262 109.101 108.800 0.065 0.000 2.574 56 G HA2 0.268 4.227 3.960 -0.001 0.000 0.248 56 G HA3 0.268 4.227 3.960 -0.001 0.000 0.248 56 G C -0.237 174.709 174.900 0.077 0.000 1.422 56 G CA -0.249 44.896 45.100 0.075 0.000 1.051 56 G HN -0.024 nan 8.290 nan 0.000 0.560 57 T N 0.246 114.843 114.554 0.072 0.000 2.824 57 T HA 0.451 4.801 4.350 -0.001 0.000 0.282 57 T C -1.008 173.731 174.700 0.064 0.000 0.993 57 T CA -0.244 61.892 62.100 0.061 0.000 0.967 57 T CB 1.750 70.641 68.868 0.039 0.000 0.960 57 T HN 0.345 nan 8.240 nan 0.000 0.441 58 L N 3.298 124.564 121.223 0.071 0.000 2.282 58 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 58 L C -0.795 176.092 176.870 0.028 0.000 1.033 58 L CA -0.320 54.556 54.840 0.060 0.000 0.807 58 L CB 1.134 43.260 42.059 0.113 0.000 1.209 58 L HN 0.604 nan 8.230 nan 0.000 0.423 59 D N 4.385 124.787 120.400 0.003 0.000 2.408 59 D HA 0.594 5.234 4.640 -0.001 0.000 0.261 59 D C 0.520 176.811 176.300 -0.015 0.000 1.190 59 D CA 0.753 54.751 54.000 -0.003 0.000 0.910 59 D CB 0.691 41.486 40.800 -0.008 0.000 1.097 59 D HN 0.888 nan 8.370 nan 0.000 0.522 60 G N 4.169 112.965 108.800 -0.007 0.000 2.552 60 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.267 60 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.267 60 G C 0.441 175.328 174.900 -0.022 0.000 1.174 60 G CA 0.344 45.437 45.100 -0.011 0.000 0.955 60 G HN 0.626 nan 8.290 nan 0.000 0.546 61 D N 0.484 120.853 120.400 -0.051 0.000 2.424 61 D HA 0.391 5.030 4.640 -0.001 0.000 0.220 61 D C 0.398 176.609 176.300 -0.148 0.000 1.150 61 D CA 0.225 54.161 54.000 -0.106 0.000 0.831 61 D CB 0.419 41.140 40.800 -0.133 0.000 0.981 61 D HN 0.580 nan 8.370 nan 0.000 0.500 62 V N 1.418 121.268 119.914 -0.107 0.000 2.448 62 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 62 V C -0.433 175.606 176.094 -0.091 0.000 1.025 62 V CA -1.073 61.167 62.300 -0.100 0.000 0.859 62 V CB 1.834 33.616 31.823 -0.068 0.000 0.988 62 V HN 0.084 nan 8.190 nan 0.000 0.431 63 I N 4.020 124.533 120.570 -0.095 0.000 2.377 63 I HA 0.469 4.639 4.170 -0.001 0.000 0.293 63 I C -0.039 176.092 176.117 0.024 0.000 0.987 63 I CA -0.061 61.222 61.300 -0.029 0.000 1.185 63 I CB 1.506 39.476 38.000 -0.050 0.000 1.341 63 I HN 0.821 nan 8.210 nan 0.000 0.455 64 E N 7.257 127.478 120.200 0.034 0.000 2.133 64 E HA 0.250 4.600 4.350 -0.001 0.000 0.274 64 E C -1.116 175.515 176.600 0.052 0.000 0.930 64 E CA -0.760 55.649 56.400 0.016 0.000 0.770 64 E CB 1.223 30.926 29.700 0.004 0.000 1.104 64 E HN 0.826 nan 8.360 nan 0.000 0.403 65 C N 7.207 126.537 119.300 0.049 0.000 2.653 65 C HA 0.225 4.684 4.460 -0.001 0.000 0.421 65 C C -0.821 174.210 174.990 0.069 0.000 1.334 65 C CA -1.494 57.565 59.018 0.069 0.000 1.885 65 C CB 0.338 28.129 27.740 0.086 0.000 2.645 65 C HN 0.743 nan 8.230 nan 0.000 0.601 66 P HA -0.064 nan 4.420 nan 0.000 0.225 66 P C 1.343 178.770 177.300 0.211 0.000 1.156 66 P CA 1.356 64.532 63.100 0.128 0.000 0.787 66 P CB -0.021 31.760 31.700 0.134 0.000 0.802 67 F N 0.765 120.628 119.950 -0.144 0.000 2.074 67 F HA -0.040 4.486 4.527 -0.001 0.000 0.293 67 F C 1.999 177.495 175.800 -0.507 0.000 1.116 67 F CA 1.421 59.188 58.000 -0.388 0.000 1.212 67 F CB -1.240 37.424 39.000 -0.560 0.000 0.998 67 F HN 0.112 nan 8.300 nan 0.000 0.471 68 H N -2.573 116.648 119.070 0.251 0.000 3.233 68 H HA 0.412 4.968 4.556 -0.000 0.000 0.263 68 H C 1.469 176.810 175.328 0.021 0.000 1.168 68 H CA 0.393 56.507 56.048 0.109 0.000 1.159 68 H CB 0.636 30.462 29.762 0.106 0.000 1.593 68 H HN 0.237 nan 8.280 nan 0.000 0.580 69 G N 0.851 109.704 108.800 0.089 0.000 2.157 69 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 69 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 69 G C 0.807 175.680 174.900 -0.046 0.000 0.979 69 G CA -0.042 45.071 45.100 0.020 0.000 0.650 69 G HN 0.704 nan 8.290 nan 0.000 0.529 70 G N -0.409 108.347 108.800 -0.073 0.000 2.636 70 G HA2 0.716 4.676 3.960 -0.001 0.000 0.246 70 G HA3 0.716 4.676 3.960 -0.001 0.000 0.246 70 G C 0.182 174.917 174.900 -0.274 0.000 1.216 70 G CA 0.685 45.651 45.100 -0.222 0.000 0.854 70 G HN 1.719 nan 8.290 nan 0.000 0.572 71 A N -0.452 122.086 122.820 -0.469 0.000 2.587 71 A HA 0.850 5.169 4.320 -0.001 0.000 0.293 71 A C -1.585 175.598 177.584 -0.669 0.000 1.087 71 A CA -0.668 51.125 52.037 -0.407 0.000 0.692 71 A CB 1.367 20.250 19.000 -0.196 0.000 1.291 71 A HN 0.617 nan 8.150 nan 0.000 0.407 72 F N 0.452 120.368 119.950 -0.056 0.000 2.613 72 F HA 0.445 4.971 4.527 -0.000 0.000 0.310 72 F C 0.222 175.948 175.800 -0.123 0.000 1.085 72 F CA -0.814 57.144 58.000 -0.071 0.000 0.945 72 F CB 1.957 40.925 39.000 -0.053 0.000 1.298 72 F HN 0.589 nan 8.300 nan 0.000 0.455 73 N N 1.437 120.191 118.700 0.090 0.000 2.408 73 N HA 0.139 4.879 4.740 -0.001 0.000 0.257 73 N C 0.847 176.284 175.510 -0.122 0.000 1.064 73 N CA -0.013 53.004 53.050 -0.055 0.000 0.952 73 N CB 1.757 40.210 38.487 -0.057 0.000 1.093 73 N HN 0.655 nan 8.380 nan 0.000 0.490 74 V N 1.832 121.586 119.914 -0.267 0.000 3.241 74 V HA -0.092 4.028 4.120 -0.001 0.000 0.269 74 V C 1.671 177.574 176.094 -0.318 0.000 1.151 74 V CA 0.794 62.876 62.300 -0.363 0.000 1.158 74 V CB -1.106 30.287 31.823 -0.717 0.000 0.764 74 V HN 0.674 nan 8.190 nan 0.000 0.508 75 C N 1.312 120.364 119.300 -0.414 0.000 2.524 75 C HA 0.078 4.537 4.460 -0.001 0.000 0.284 75 C C 2.904 177.782 174.990 -0.186 0.000 1.346 75 C CA 1.113 59.838 59.018 -0.489 0.000 1.739 75 C CB -0.483 26.906 27.740 -0.586 0.000 2.119 75 C HN 0.746 nan 8.230 nan 0.000 0.501 76 T N -2.779 111.697 114.554 -0.131 0.000 3.037 76 T HA 0.355 4.705 4.350 -0.001 0.000 0.252 76 T C 1.674 176.353 174.700 -0.036 0.000 1.073 76 T CA 1.414 63.477 62.100 -0.061 0.000 1.091 76 T CB 0.007 68.849 68.868 -0.043 0.000 0.935 76 T HN 0.861 nan 8.240 nan 0.000 0.488 77 G N 1.703 110.482 108.800 -0.035 0.000 2.234 77 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 77 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 77 G C 0.184 175.114 174.900 0.049 0.000 0.987 77 G CA 0.332 45.408 45.100 -0.040 0.000 0.625 77 G HN 0.476 nan 8.290 nan 0.000 0.532 78 M N 1.150 120.800 119.600 0.084 0.000 2.248 78 M HA 0.297 4.777 4.480 -0.001 0.000 0.337 78 M C -2.136 174.318 176.300 0.257 0.000 1.121 78 M CA -2.585 52.797 55.300 0.137 0.000 1.155 78 M CB -0.362 32.273 32.600 0.058 0.000 1.514 78 M HN -0.090 nan 8.290 nan 0.000 0.452 79 P HA 0.115 nan 4.420 nan 0.000 0.268 79 P C -0.410 176.856 177.300 -0.057 0.000 1.204 79 P CA 0.216 63.346 63.100 0.050 0.000 0.768 79 P CB 0.604 32.313 31.700 0.015 0.000 0.842 80 A N 1.915 124.635 122.820 -0.166 0.000 2.138 80 A HA 0.308 4.628 4.320 -0.001 0.000 0.203 80 A C 0.478 177.978 177.584 -0.140 0.000 1.286 80 A CA 0.726 52.693 52.037 -0.118 0.000 0.929 80 A CB 0.257 19.199 19.000 -0.096 0.000 0.975 80 A HN 0.458 nan 8.150 nan 0.000 0.480 81 S N 0.093 115.666 115.700 -0.212 0.000 2.540 81 S HA 0.513 4.982 4.470 -0.001 0.000 0.275 81 S C -0.114 174.357 174.600 -0.215 0.000 1.123 81 S CA -0.326 57.767 58.200 -0.177 0.000 0.907 81 S CB 1.816 64.922 63.200 -0.156 0.000 1.081 81 S HN 0.650 nan 8.310 nan 0.000 0.476 82 S N 2.438 118.044 115.700 -0.157 0.000 2.589 82 S HA 0.260 4.730 4.470 -0.001 0.000 0.265 82 S C -1.810 172.665 174.600 -0.208 0.000 1.342 82 S CA -0.659 57.442 58.200 -0.166 0.000 1.005 82 S CB -0.072 63.061 63.200 -0.111 0.000 0.909 82 S HN 0.611 nan 8.310 nan 0.000 0.555 83 P HA 0.185 nan 4.420 nan 0.000 0.249 83 P C -0.182 176.937 177.300 -0.301 0.000 1.229 83 P CA -0.230 62.674 63.100 -0.328 0.000 0.788 83 P CB -0.544 30.859 31.700 -0.495 0.000 1.072 84 C N 1.244 120.355 119.300 -0.316 0.000 2.642 84 C HA 0.186 4.646 4.460 -0.001 0.000 0.420 84 C C 2.059 177.024 174.990 -0.042 0.000 1.349 84 C CA 0.945 59.865 59.018 -0.163 0.000 1.821 84 C CB -0.346 27.090 27.740 -0.508 0.000 2.637 84 C HN 0.419 nan 8.230 nan 0.000 0.605 85 T N -1.770 112.846 114.554 0.103 0.000 3.074 85 T HA 0.112 4.462 4.350 -0.001 0.000 0.258 85 T C -0.074 174.712 174.700 0.144 0.000 0.891 85 T CA 0.025 62.182 62.100 0.096 0.000 0.867 85 T CB -0.143 68.769 68.868 0.073 0.000 1.261 85 T HN 0.341 nan 8.240 nan 0.000 0.537 86 V N 5.579 125.616 119.914 0.205 0.000 2.364 86 V HA 0.425 4.545 4.120 -0.001 0.000 0.272 86 V C -2.196 174.010 176.094 0.187 0.000 1.036 86 V CA -2.230 60.167 62.300 0.162 0.000 0.880 86 V CB 1.069 32.967 31.823 0.124 0.000 0.991 86 V HN 0.312 nan 8.190 nan 0.000 0.460 87 P HA -0.026 nan 4.420 nan 0.000 0.267 87 P C -0.513 176.708 177.300 -0.132 0.000 1.195 87 P CA -0.218 62.907 63.100 0.043 0.000 0.773 87 P CB 0.990 32.704 31.700 0.023 0.000 0.837 88 L N 2.114 123.150 121.223 -0.312 0.000 2.357 88 L HA 0.522 4.862 4.340 -0.001 0.000 0.273 88 L C 0.832 177.608 176.870 -0.157 0.000 1.080 88 L CA -0.159 54.450 54.840 -0.385 0.000 0.803 88 L CB 0.677 42.337 42.059 -0.664 0.000 1.174 88 L HN 0.487 nan 8.230 nan 0.000 0.443 89 G N 3.973 112.727 108.800 -0.076 0.000 2.360 89 G HA2 0.473 4.432 3.960 -0.001 0.000 0.279 89 G HA3 0.473 4.432 3.960 -0.001 0.000 0.279 89 G C -0.520 174.405 174.900 0.043 0.000 1.189 89 G CA -0.145 44.927 45.100 -0.047 0.000 0.941 89 G HN 0.742 nan 8.290 nan 0.000 0.445 90 V N 1.037 120.909 119.914 -0.070 0.000 2.481 90 V HA 0.785 4.905 4.120 -0.001 0.000 0.286 90 V C -0.693 175.351 176.094 -0.083 0.000 1.042 90 V CA -1.330 61.005 62.300 0.060 0.000 0.928 90 V CB 0.902 32.745 31.823 0.033 0.000 0.986 90 V HN 0.367 nan 8.190 nan 0.000 0.462 91 F N 1.410 121.377 119.950 0.030 0.000 2.495 91 F HA 0.566 5.093 4.527 -0.001 0.000 0.327 91 F C 0.588 176.408 175.800 0.034 0.000 1.103 91 F CA -0.904 57.091 58.000 -0.007 0.000 0.949 91 F CB 1.447 40.427 39.000 -0.032 0.000 1.142 91 F HN 0.495 nan 8.300 nan 0.000 0.457 92 E N 1.920 122.188 120.200 0.113 0.000 2.384 92 E HA 0.283 4.633 4.350 -0.001 0.000 0.266 92 E C -0.584 176.176 176.600 0.267 0.000 1.012 92 E CA 0.122 56.616 56.400 0.156 0.000 0.901 92 E CB 1.288 31.044 29.700 0.094 0.000 0.967 92 E HN 0.318 nan 8.360 nan 0.000 0.435 93 V N 2.622 122.773 119.914 0.395 0.000 2.864 93 V HA 0.497 4.617 4.120 -0.001 0.000 0.314 93 V C -0.306 176.036 176.094 0.413 0.000 1.073 93 V CA -0.771 61.800 62.300 0.453 0.000 0.956 93 V CB 2.238 34.234 31.823 0.289 0.000 1.023 93 V HN 0.588 nan 8.190 nan 0.000 0.435 94 E N 1.185 121.566 120.200 0.301 0.000 2.354 94 E HA 0.526 4.876 4.350 -0.001 0.000 0.283 94 E C -1.816 174.793 176.600 0.014 0.000 0.938 94 E CA -0.419 56.012 56.400 0.052 0.000 0.777 94 E CB 2.221 31.772 29.700 -0.249 0.000 1.222 94 E HN 0.365 nan 8.360 nan 0.000 0.423 95 V N 4.994 124.885 119.914 -0.039 0.000 2.288 95 V HA 0.395 4.515 4.120 -0.001 0.000 0.266 95 V C -0.371 175.707 176.094 -0.026 0.000 1.048 95 V CA -0.590 61.659 62.300 -0.084 0.000 0.842 95 V CB 0.631 32.368 31.823 -0.143 0.000 1.064 95 V HN 0.485 nan 8.190 nan 0.000 0.472 96 K N 3.859 124.301 120.400 0.070 0.000 2.334 96 K HA 0.418 4.738 4.320 -0.001 0.000 0.265 96 K C 0.252 176.894 176.600 0.070 0.000 1.039 96 K CA -0.376 55.932 56.287 0.035 0.000 0.920 96 K CB 0.929 33.390 32.500 -0.065 0.000 1.160 96 K HN 0.731 nan 8.250 nan 0.000 0.451 97 E N 2.137 122.341 120.200 0.005 0.000 2.264 97 E HA -0.252 4.098 4.350 -0.001 0.000 0.223 97 E C 0.554 177.141 176.600 -0.021 0.000 1.220 97 E CA 0.352 56.750 56.400 -0.002 0.000 0.692 97 E CB -1.282 28.424 29.700 0.011 0.000 1.203 97 E HN 1.085 nan 8.360 nan 0.000 0.384 98 G N 0.792 109.566 108.800 -0.043 0.000 2.451 98 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.253 98 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.253 98 G C 0.190 175.004 174.900 -0.143 0.000 1.033 98 G CA 0.935 45.993 45.100 -0.070 0.000 0.633 98 G HN 0.564 nan 8.290 nan 0.000 0.537 99 E N -0.016 120.084 120.200 -0.166 0.000 2.283 99 E HA 0.543 4.892 4.350 -0.001 0.000 0.271 99 E C -0.195 176.117 176.600 -0.480 0.000 1.031 99 E CA -0.658 55.543 56.400 -0.332 0.000 0.868 99 E CB 1.398 30.871 29.700 -0.378 0.000 1.094 99 E HN 0.123 nan 8.360 nan 0.000 0.401 100 V N 4.088 123.636 119.914 -0.609 0.000 2.472 100 V HA 0.310 4.430 4.120 -0.001 0.000 0.290 100 V C -0.988 174.776 176.094 -0.550 0.000 1.037 100 V CA -0.441 61.524 62.300 -0.559 0.000 0.908 100 V CB 0.668 32.093 31.823 -0.664 0.000 0.985 100 V HN 0.575 nan 8.190 nan 0.000 0.454 101 Y N 2.552 122.827 120.300 -0.042 0.000 2.524 101 Y HA 0.744 5.294 4.550 -0.001 0.000 0.344 101 Y C -0.090 176.030 175.900 0.367 0.000 1.012 101 Y CA -0.961 57.227 58.100 0.148 0.000 1.068 101 Y CB 2.223 40.756 38.460 0.123 0.000 1.249 101 Y HN 0.403 nan 8.280 nan 0.000 0.468 102 V N 2.021 122.259 119.914 0.539 0.000 2.638 102 V HA 0.831 4.950 4.120 -0.001 0.000 0.306 102 V C -0.536 175.577 176.094 0.031 0.000 1.052 102 V CA -0.870 61.614 62.300 0.305 0.000 0.885 102 V CB 1.221 33.108 31.823 0.107 0.000 0.999 102 V HN 0.976 nan 8.190 nan 0.000 0.424 103 A N 4.422 126.946 122.820 -0.493 0.000 2.531 103 A HA 0.474 4.793 4.320 -0.001 0.000 0.236 103 A C 1.523 178.959 177.584 -0.246 0.000 1.062 103 A CA 0.590 52.112 52.037 -0.858 0.000 0.760 103 A CB 0.489 18.939 19.000 -0.916 0.000 0.995 103 A HN 1.699 nan 8.150 nan 0.000 0.501 104 G N 0.673 109.335 108.800 -0.229 0.000 2.422 104 G HA2 0.127 4.087 3.960 -0.001 0.000 0.218 104 G HA3 0.127 4.087 3.960 -0.001 0.000 0.218 104 G C 0.457 175.407 174.900 0.083 0.000 1.140 104 G CA 1.029 46.099 45.100 -0.051 0.000 0.775 104 G HN 0.715 nan 8.290 nan 0.000 0.545 105 E N -0.635 119.582 120.200 0.029 0.000 2.244 105 E HA 0.447 4.797 4.350 -0.001 0.000 0.266 105 E C -0.251 176.242 176.600 -0.179 0.000 0.914 105 E CA -0.803 55.613 56.400 0.027 0.000 0.794 105 E CB 1.281 30.939 29.700 -0.069 0.000 1.210 105 E HN 0.336 nan 8.360 nan 0.000 0.414 106 K N 1.622 121.622 120.400 -0.666 0.000 2.382 106 K HA 0.169 4.489 4.320 -0.001 0.000 0.275 106 K C -0.054 176.251 176.600 -0.491 0.000 1.009 106 K CA -0.604 54.991 56.287 -1.154 0.000 0.970 106 K CB 0.497 32.177 32.500 -1.366 0.000 0.934 106 K HN 0.410 nan 8.250 nan 0.000 0.479 107 K N 2.473 122.658 120.400 -0.359 0.000 2.402 107 K HA -0.043 4.276 4.320 -0.001 0.000 0.265 107 K C -0.045 176.460 176.600 -0.160 0.000 0.978 107 K CA -0.538 55.638 56.287 -0.184 0.000 0.913 107 K CB 0.166 32.608 32.500 -0.097 0.000 0.954 107 K HN 0.323 nan 8.250 nan 0.000 0.511 108 L N 0.000 121.165 121.223 -0.097 0.000 2.949 108 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 108 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 108 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502