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 2x6g_1_B DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.577 177.584 -0.012 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 5 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 6 D N 1.783 122.176 120.400 -0.012 0.000 2.708 6 D HA -0.144 4.505 4.640 0.015 0.000 0.236 6 D C 0.541 176.833 176.300 -0.012 0.000 1.146 6 D CA 1.833 55.827 54.000 -0.010 0.000 0.662 6 D CB -1.768 39.027 40.800 -0.007 0.000 1.059 6 D HN 0.978 nan 8.370 nan 0.000 0.428 7 T N -2.212 112.332 114.554 -0.017 0.000 2.899 7 T HA 0.598 4.957 4.350 0.015 0.000 0.284 7 T C -1.810 172.877 174.700 -0.021 0.000 1.004 7 T CA -1.334 60.753 62.100 -0.022 0.000 1.043 7 T CB 1.748 70.597 68.868 -0.030 0.000 1.013 7 T HN -0.197 nan 8.240 nan 0.000 0.518 8 P HA 0.387 nan 4.420 nan 0.000 0.274 8 P C -0.395 176.886 177.300 -0.030 0.000 1.246 8 P CA -0.511 62.578 63.100 -0.018 0.000 0.795 8 P CB 0.462 32.154 31.700 -0.013 0.000 1.006 9 T N -2.076 112.461 114.554 -0.029 0.000 2.856 9 T HA 0.705 5.064 4.350 0.015 0.000 0.283 9 T C -0.468 174.200 174.700 -0.054 0.000 1.008 9 T CA -0.931 61.141 62.100 -0.045 0.000 0.997 9 T CB 1.060 69.904 68.868 -0.041 0.000 0.992 9 T HN 0.423 nan 8.240 nan 0.000 0.454 10 A N 2.464 125.240 122.820 -0.074 0.000 2.354 10 A HA 0.591 4.920 4.320 0.015 0.000 0.281 10 A C 0.288 177.799 177.584 -0.121 0.000 1.174 10 A CA -0.647 51.339 52.037 -0.084 0.000 0.828 10 A CB -0.718 18.230 19.000 -0.087 0.000 1.099 10 A HN 1.030 nan 8.150 nan 0.000 0.516 11 c N 1.451 119.940 118.600 -0.185 0.000 2.561 11 c HA 0.574 5.153 4.570 0.015 0.000 0.319 11 c C 0.170 173.990 174.090 -0.450 0.000 1.198 11 c CA -0.720 55.397 56.329 -0.353 0.000 1.665 11 c CB 0.945 43.129 42.510 -0.544 0.000 2.258 11 c HN 0.849 nan 8.230 nan 0.000 0.493 12 c N 2.073 120.409 118.600 -0.438 0.000 2.273 12 c HA 0.444 5.023 4.570 0.015 0.000 0.328 12 c C 0.595 174.350 174.090 -0.559 0.000 1.275 12 c CA -0.269 55.840 56.329 -0.367 0.000 1.704 12 c CB -0.966 41.453 42.510 -0.152 0.000 2.326 12 c HN 0.905 nan 8.230 nan 0.000 0.517 13 F N 1.674 121.522 119.950 -0.170 0.000 2.678 13 F HA 0.205 4.742 4.527 0.016 0.000 0.305 13 F C 1.382 177.008 175.800 -0.290 0.000 1.090 13 F CA 0.089 57.976 58.000 -0.188 0.000 1.272 13 F CB 0.004 38.943 39.000 -0.102 0.000 1.060 13 F HN 0.658 nan 8.300 nan 0.000 0.576 14 S N -1.762 113.767 115.700 -0.285 0.000 2.587 14 S HA 0.632 5.111 4.470 0.015 0.000 0.269 14 S C -1.493 172.821 174.600 -0.476 0.000 1.154 14 S CA -0.774 57.191 58.200 -0.392 0.000 0.824 14 S CB 1.378 64.519 63.200 -0.098 0.000 1.118 14 S HN 0.025 nan 8.310 nan 0.000 0.462 15 Y N 0.364 120.712 120.300 0.079 0.000 2.409 15 Y HA 0.571 5.129 4.550 0.013 0.000 0.343 15 Y C 0.950 176.926 175.900 0.126 0.000 0.973 15 Y CA -0.944 57.212 58.100 0.093 0.000 1.064 15 Y CB 1.993 40.499 38.460 0.078 0.000 1.207 15 Y HN 0.805 nan 8.280 nan 0.000 0.452 16 T N 1.259 116.004 114.554 0.317 0.000 2.905 16 T HA -0.025 4.334 4.350 0.015 0.000 0.299 16 T C 1.018 175.880 174.700 0.270 0.000 1.024 16 T CA 0.554 62.810 62.100 0.259 0.000 1.151 16 T CB 0.204 69.236 68.868 0.273 0.000 0.987 16 T HN 0.831 nan 8.240 nan 0.000 0.535 17 S N 4.489 120.294 115.700 0.176 0.000 2.597 17 S HA 0.172 4.652 4.470 0.015 0.000 0.224 17 S C 0.489 175.133 174.600 0.073 0.000 0.955 17 S CA -0.695 57.593 58.200 0.147 0.000 0.933 17 S CB -0.117 63.146 63.200 0.105 0.000 0.788 17 S HN 0.850 nan 8.310 nan 0.000 0.488 18 R N 0.797 121.316 120.500 0.033 0.000 2.502 18 R HA 0.431 4.780 4.340 0.015 0.000 0.300 18 R C -0.708 175.387 176.300 -0.342 0.000 0.984 18 R CA -0.668 55.357 56.100 -0.124 0.000 0.882 18 R CB 0.765 31.014 30.300 -0.085 0.000 1.180 18 R HN 0.262 nan 8.270 nan 0.000 0.444 19 Q N 2.954 122.290 119.800 -0.774 0.000 2.352 19 Q HA -0.006 4.343 4.340 0.015 0.000 0.326 19 Q C -0.753 174.762 176.000 -0.808 0.000 1.135 19 Q CA 0.576 55.458 55.803 -1.535 0.000 1.000 19 Q CB 0.580 28.479 28.738 -1.399 0.000 1.237 19 Q HN 0.638 nan 8.270 nan 0.000 0.409 20 I N 5.269 125.395 120.570 -0.740 0.000 2.404 20 I HA 0.329 4.508 4.170 0.015 0.000 0.293 20 I C -2.086 173.871 176.117 -0.266 0.000 0.992 20 I CA -2.794 58.335 61.300 -0.284 0.000 1.149 20 I CB 1.636 39.631 38.000 -0.008 0.000 1.315 20 I HN 0.608 nan 8.210 nan 0.000 0.446 21 P HA -0.073 nan 4.420 nan 0.000 0.261 21 P C 0.155 177.203 177.300 -0.420 0.000 1.173 21 P CA 0.292 62.984 63.100 -0.680 0.000 0.760 21 P CB 0.527 31.261 31.700 -1.609 0.000 0.783 22 Q N 3.565 123.210 119.800 -0.258 0.000 2.230 22 Q HA -0.169 4.181 4.340 0.015 0.000 0.202 22 Q C 1.365 177.224 176.000 -0.236 0.000 0.963 22 Q CA 1.199 56.772 55.803 -0.383 0.000 0.866 22 Q CB -0.119 28.243 28.738 -0.625 0.000 0.931 22 Q HN 0.444 nan 8.270 nan 0.000 0.452 23 N N -0.283 118.340 118.700 -0.128 0.000 2.515 23 N HA -0.131 4.619 4.740 0.015 0.000 0.185 23 N C 1.015 176.666 175.510 0.235 0.000 1.109 23 N CA 0.749 53.813 53.050 0.024 0.000 0.903 23 N CB -0.713 37.798 38.487 0.039 0.000 0.969 23 N HN 0.357 nan 8.380 nan 0.000 0.450 24 F N 0.650 120.582 119.950 -0.029 0.000 2.325 24 F HA 0.130 4.669 4.527 0.020 0.000 0.299 24 F C 0.779 176.591 175.800 0.019 0.000 1.090 24 F CA -0.228 57.775 58.000 0.005 0.000 1.392 24 F CB 0.224 39.238 39.000 0.022 0.000 1.053 24 F HN -0.058 nan 8.300 nan 0.000 0.521 25 I N 0.887 121.562 120.570 0.176 0.000 2.416 25 I HA 0.075 4.254 4.170 0.015 0.000 0.288 25 I C 0.936 177.122 176.117 0.115 0.000 1.051 25 I CA 0.155 61.534 61.300 0.132 0.000 1.375 25 I CB 0.859 38.874 38.000 0.024 0.000 1.407 25 I HN -0.034 nan 8.210 nan 0.000 0.516 26 A N 5.269 128.180 122.820 0.151 0.000 2.035 26 A HA 0.693 5.022 4.320 0.015 0.000 0.208 26 A C 0.897 178.553 177.584 0.119 0.000 1.206 26 A CA 0.730 52.838 52.037 0.118 0.000 0.773 26 A CB 0.328 19.396 19.000 0.113 0.000 0.878 26 A HN 0.809 nan 8.150 nan 0.000 0.469 27 A N -1.606 121.314 122.820 0.167 0.000 2.586 27 A HA 0.634 4.964 4.320 0.015 0.000 0.290 27 A C -1.247 176.420 177.584 0.138 0.000 1.086 27 A CA -0.210 51.868 52.037 0.068 0.000 0.665 27 A CB 0.379 19.358 19.000 -0.035 0.000 1.279 27 A HN 1.326 nan 8.150 nan 0.000 0.423 28 Y N -1.409 118.694 120.300 -0.329 0.000 2.588 28 Y HA 0.889 5.444 4.550 0.007 0.000 0.343 28 Y C -1.844 173.589 175.900 -0.779 0.000 1.065 28 Y CA -2.144 55.778 58.100 -0.297 0.000 1.038 28 Y CB 1.292 39.682 38.460 -0.117 0.000 1.297 28 Y HN 0.581 nan 8.280 nan 0.000 0.467 29 F N 0.910 120.703 119.950 -0.262 0.000 2.581 29 F HA 0.423 4.954 4.527 0.008 0.000 0.311 29 F C -0.524 175.199 175.800 -0.128 0.000 1.113 29 F CA -1.018 56.783 58.000 -0.331 0.000 0.935 29 F CB 2.318 41.202 39.000 -0.192 0.000 1.232 29 F HN 0.530 nan 8.300 nan 0.000 0.445 30 E N 1.078 121.313 120.200 0.058 0.000 2.366 30 E HA 0.353 4.712 4.350 0.015 0.000 0.266 30 E C -0.151 176.471 176.600 0.036 0.000 1.051 30 E CA -0.495 55.939 56.400 0.058 0.000 0.884 30 E CB 1.042 30.775 29.700 0.056 0.000 1.006 30 E HN 0.628 nan 8.360 nan 0.000 0.417 31 T N -0.425 114.131 114.554 0.004 0.000 2.882 31 T HA 0.142 4.502 4.350 0.015 0.000 0.287 31 T C 0.566 175.250 174.700 -0.026 0.000 1.014 31 T CA -0.956 61.130 62.100 -0.024 0.000 1.049 31 T CB 1.526 70.360 68.868 -0.055 0.000 1.001 31 T HN 0.289 nan 8.240 nan 0.000 0.525 32 S N 0.693 116.370 115.700 -0.037 0.000 2.558 32 S HA 0.067 4.546 4.470 0.015 0.000 0.291 32 S C 1.752 176.336 174.600 -0.026 0.000 1.306 32 S CA -0.072 58.111 58.200 -0.029 0.000 1.056 32 S CB -0.083 63.098 63.200 -0.033 0.000 0.836 32 S HN 1.000 nan 8.310 nan 0.000 0.504 33 S N 3.716 119.407 115.700 -0.015 0.000 2.465 33 S HA -0.176 4.303 4.470 0.015 0.000 0.241 33 S C 1.422 176.017 174.600 -0.009 0.000 1.000 33 S CA 1.169 59.363 58.200 -0.010 0.000 0.964 33 S CB -0.408 62.789 63.200 -0.005 0.000 0.763 33 S HN 0.855 nan 8.310 nan 0.000 0.512 34 Q N 0.118 119.911 119.800 -0.012 0.000 2.230 34 Q HA 0.104 4.454 4.340 0.015 0.000 0.202 34 Q C 0.768 176.764 176.000 -0.006 0.000 0.963 34 Q CA 0.417 56.217 55.803 -0.005 0.000 0.866 34 Q CB -0.403 28.333 28.738 -0.005 0.000 0.931 34 Q HN 0.566 nan 8.270 nan 0.000 0.452 35 c N 1.294 119.877 118.600 -0.029 0.000 2.702 35 c HA -0.036 4.543 4.570 0.015 0.000 0.411 35 c C 2.295 176.376 174.090 -0.016 0.000 1.286 35 c CA 0.240 56.536 56.329 -0.055 0.000 1.979 35 c CB 0.560 42.990 42.510 -0.133 0.000 2.728 35 c HN 0.577 nan 8.230 nan 0.000 0.652 36 S N 1.110 116.822 115.700 0.019 0.000 2.423 36 S HA -0.085 4.394 4.470 0.015 0.000 0.231 36 S C 0.387 175.016 174.600 0.048 0.000 1.014 36 S CA 0.797 59.039 58.200 0.070 0.000 0.965 36 S CB -0.240 63.065 63.200 0.176 0.000 0.785 36 S HN 0.898 nan 8.310 nan 0.000 0.495 37 K N 0.356 120.761 120.400 0.007 0.000 2.444 37 K HA 0.743 5.072 4.320 0.015 0.000 0.252 37 K C -3.492 173.126 176.600 0.030 0.000 0.993 37 K CA -2.629 53.683 56.287 0.040 0.000 0.847 37 K CB 0.534 33.088 32.500 0.091 0.000 1.340 37 K HN -0.125 nan 8.250 nan 0.000 0.446 38 P HA 0.265 nan 4.420 nan 0.000 0.272 38 P C -0.666 176.687 177.300 0.088 0.000 1.230 38 P CA -0.319 62.802 63.100 0.036 0.000 0.788 38 P CB 0.847 32.547 31.700 0.001 0.000 0.949 39 G N -0.535 108.283 108.800 0.029 0.000 2.742 39 G HA2 0.513 4.482 3.960 0.015 0.000 0.296 39 G HA3 0.513 4.482 3.960 0.015 0.000 0.296 39 G C -1.941 172.939 174.900 -0.034 0.000 1.436 39 G CA -0.392 44.742 45.100 0.056 0.000 0.928 39 G HN 0.375 nan 8.290 nan 0.000 0.520 40 V N 2.111 121.967 119.914 -0.097 0.000 2.448 40 V HA 0.509 4.638 4.120 0.015 0.000 0.295 40 V C -0.251 175.721 176.094 -0.203 0.000 1.025 40 V CA -0.604 61.572 62.300 -0.207 0.000 0.859 40 V CB 1.567 33.117 31.823 -0.454 0.000 0.988 40 V HN 0.629 nan 8.190 nan 0.000 0.431 41 I N 5.272 125.782 120.570 -0.100 0.000 2.330 41 I HA 0.415 4.594 4.170 0.015 0.000 0.289 41 I C -0.794 175.358 176.117 0.059 0.000 1.001 41 I CA -0.211 61.101 61.300 0.020 0.000 1.193 41 I CB 1.083 39.148 38.000 0.108 0.000 1.345 41 I HN 0.381 nan 8.210 nan 0.000 0.461 42 F N 6.422 126.517 119.950 0.240 0.000 2.394 42 F HA 0.375 4.914 4.527 0.020 0.000 0.340 42 F C -0.007 175.946 175.800 0.255 0.000 1.105 42 F CA -0.627 57.530 58.000 0.261 0.000 1.124 42 F CB 1.230 40.393 39.000 0.271 0.000 1.145 42 F HN 0.256 nan 8.300 nan 0.000 0.505 43 L N 4.477 125.979 121.223 0.465 0.000 2.276 43 L HA 0.411 4.760 4.340 0.015 0.000 0.286 43 L C 0.420 177.457 176.870 0.278 0.000 1.024 43 L CA -0.231 54.814 54.840 0.342 0.000 0.826 43 L CB 0.560 42.840 42.059 0.369 0.000 1.211 43 L HN 0.765 nan 8.230 nan 0.000 0.422 44 T N 0.724 115.417 114.554 0.231 0.000 2.726 44 T HA 0.161 4.520 4.350 0.015 0.000 0.294 44 T C 1.073 175.845 174.700 0.119 0.000 1.013 44 T CA -0.229 61.979 62.100 0.180 0.000 0.996 44 T CB 0.615 69.573 68.868 0.150 0.000 1.016 44 T HN 0.663 nan 8.240 nan 0.000 0.529 45 K N -0.422 120.024 120.400 0.078 0.000 2.283 45 K HA 0.044 4.373 4.320 0.015 0.000 0.202 45 K C 2.133 178.745 176.600 0.021 0.000 1.048 45 K CA 0.694 57.009 56.287 0.047 0.000 0.948 45 K CB -0.047 32.470 32.500 0.029 0.000 0.742 45 K HN 0.438 nan 8.250 nan 0.000 0.458 46 R N 0.422 120.922 120.500 -0.000 0.000 2.449 46 R HA 0.078 4.427 4.340 0.015 0.000 0.262 46 R C -0.284 176.029 176.300 0.023 0.000 1.006 46 R CA 0.091 56.187 56.100 -0.007 0.000 1.104 46 R CB 0.085 30.358 30.300 -0.045 0.000 1.206 46 R HN 0.015 nan 8.270 nan 0.000 0.538 47 S N 0.017 115.748 115.700 0.051 0.000 3.445 47 S HA -0.207 4.272 4.470 0.015 0.000 0.319 47 S C 0.225 174.871 174.600 0.075 0.000 1.209 47 S CA 0.873 59.114 58.200 0.069 0.000 0.934 47 S CB -0.982 62.248 63.200 0.049 0.000 0.999 47 S HN 0.506 nan 8.310 nan 0.000 0.582 48 R N 1.355 121.904 120.500 0.083 0.000 2.490 48 R HA 0.229 4.578 4.340 0.015 0.000 0.280 48 R C 0.037 176.420 176.300 0.138 0.000 1.077 48 R CA 0.202 56.357 56.100 0.093 0.000 1.065 48 R CB 0.359 30.710 30.300 0.086 0.000 1.003 48 R HN 0.472 nan 8.270 nan 0.000 0.470 49 Q N 2.131 122.008 119.800 0.127 0.000 2.322 49 Q HA 0.427 4.776 4.340 0.015 0.000 0.265 49 Q C -1.257 174.842 176.000 0.166 0.000 0.985 49 Q CA -0.644 55.251 55.803 0.153 0.000 0.849 49 Q CB 2.703 31.501 28.738 0.101 0.000 1.274 49 Q HN 0.286 nan 8.270 nan 0.000 0.449 50 V N 2.640 122.690 119.914 0.228 0.000 2.623 50 V HA 0.329 4.458 4.120 0.015 0.000 0.304 50 V C -0.878 175.363 176.094 0.244 0.000 1.054 50 V CA -0.603 61.842 62.300 0.241 0.000 0.882 50 V CB 1.571 33.575 31.823 0.302 0.000 1.002 50 V HN 0.982 nan 8.190 nan 0.000 0.424 51 c N 6.176 124.890 118.600 0.191 0.000 2.585 51 c HA 0.801 5.380 4.570 0.015 0.000 0.406 51 c C 0.730 174.998 174.090 0.296 0.000 1.312 51 c CA 0.288 56.727 56.329 0.184 0.000 1.924 51 c CB -0.259 42.317 42.510 0.109 0.000 2.578 51 c HN 1.089 nan 8.230 nan 0.000 0.580 52 A N 2.721 125.686 122.820 0.243 0.000 2.515 52 A HA 0.588 4.917 4.320 0.015 0.000 0.298 52 A C -0.996 176.472 177.584 -0.194 0.000 1.059 52 A CA -0.387 51.733 52.037 0.139 0.000 0.698 52 A CB 0.897 19.921 19.000 0.039 0.000 1.289 52 A HN 0.759 nan 8.150 nan 0.000 0.404 53 D N 2.160 122.189 120.400 -0.619 0.000 2.339 53 D HA 0.314 4.963 4.640 0.015 0.000 0.256 53 D C -1.643 174.285 176.300 -0.620 0.000 1.214 53 D CA -1.586 51.743 54.000 -1.119 0.000 0.877 53 D CB 1.298 41.479 40.800 -1.031 0.000 1.111 53 D HN 0.116 nan 8.370 nan 0.000 0.478 54 P HA -0.072 nan 4.420 nan 0.000 0.230 54 P C 0.975 178.108 177.300 -0.279 0.000 1.158 54 P CA 0.674 63.577 63.100 -0.328 0.000 0.769 54 P CB 0.139 31.709 31.700 -0.217 0.000 0.807 55 S N -2.406 113.124 115.700 -0.283 0.000 2.528 55 S HA 0.038 4.517 4.470 0.015 0.000 0.219 55 S C 0.839 175.325 174.600 -0.191 0.000 0.985 55 S CA -0.007 58.075 58.200 -0.196 0.000 0.914 55 S CB -0.613 62.498 63.200 -0.149 0.000 0.776 55 S HN -0.017 nan 8.310 nan 0.000 0.526 56 E N 2.835 122.870 120.200 -0.275 0.000 2.338 56 E HA 0.093 4.452 4.350 0.015 0.000 0.272 56 E C 1.252 177.704 176.600 -0.248 0.000 1.029 56 E CA -0.170 56.084 56.400 -0.243 0.000 0.872 56 E CB 0.748 30.233 29.700 -0.358 0.000 1.015 56 E HN 0.529 nan 8.360 nan 0.000 0.417 57 E N 5.507 125.654 120.200 -0.089 0.000 2.070 57 E HA -0.227 4.132 4.350 0.015 0.000 0.197 57 E C 1.807 178.395 176.600 -0.020 0.000 1.004 57 E CA 1.461 57.840 56.400 -0.036 0.000 0.805 57 E CB -0.736 28.983 29.700 0.031 0.000 0.744 57 E HN 0.816 nan 8.360 nan 0.000 0.451 58 W N 1.977 123.222 121.300 -0.093 0.000 2.363 58 W HA -0.070 4.593 4.660 0.006 0.000 0.296 58 W C 1.805 178.194 176.519 -0.216 0.000 1.212 58 W CA 1.068 58.316 57.345 -0.163 0.000 1.260 58 W CB -1.065 28.233 29.460 -0.269 0.000 1.131 58 W HN -0.092 nan 8.180 nan 0.000 0.530 59 V N 2.372 121.705 119.914 -0.970 0.000 2.343 59 V HA -0.325 3.804 4.120 0.015 0.000 0.247 59 V C 2.803 178.756 176.094 -0.235 0.000 1.051 59 V CA 2.552 64.408 62.300 -0.739 0.000 1.036 59 V CB -1.038 30.266 31.823 -0.865 0.000 0.654 59 V HN 0.213 nan 8.190 nan 0.000 0.451 60 Q N -0.127 119.539 119.800 -0.223 0.000 2.079 60 Q HA -0.188 4.161 4.340 0.015 0.000 0.200 60 Q C 2.343 178.319 176.000 -0.041 0.000 0.974 60 Q CA 1.325 57.048 55.803 -0.134 0.000 0.840 60 Q CB -0.246 28.421 28.738 -0.119 0.000 0.898 60 Q HN 0.600 nan 8.270 nan 0.000 0.430 61 K N 0.148 120.570 120.400 0.037 0.000 2.057 61 K HA -0.152 4.177 4.320 0.015 0.000 0.207 61 K C 1.970 178.686 176.600 0.193 0.000 1.049 61 K CA 1.316 57.672 56.287 0.115 0.000 0.931 61 K CB -0.208 32.396 32.500 0.173 0.000 0.714 61 K HN 0.300 nan 8.250 nan 0.000 0.440 62 Y N 0.859 121.164 120.300 0.007 0.000 2.114 62 Y HA -0.272 4.289 4.550 0.018 0.000 0.284 62 Y C 2.518 178.400 175.900 -0.029 0.000 1.143 62 Y CA 0.540 58.648 58.100 0.014 0.000 1.135 62 Y CB -0.222 38.246 38.460 0.014 0.000 0.980 62 Y HN -0.197 nan 8.280 nan 0.000 0.499 63 V N -0.904 119.036 119.914 0.045 0.000 2.324 63 V HA -0.356 3.773 4.120 0.015 0.000 0.250 63 V C 2.439 178.372 176.094 -0.267 0.000 1.060 63 V CA 2.120 64.173 62.300 -0.412 0.000 1.042 63 V CB -0.888 30.530 31.823 -0.676 0.000 0.650 63 V HN 0.392 nan 8.190 nan 0.000 0.450 64 S N -0.382 115.244 115.700 -0.124 0.000 2.355 64 S HA -0.226 4.253 4.470 0.015 0.000 0.222 64 S C 1.763 176.339 174.600 -0.040 0.000 1.031 64 S CA 1.808 59.966 58.200 -0.069 0.000 0.993 64 S CB -0.472 62.704 63.200 -0.040 0.000 0.859 64 S HN 0.654 nan 8.310 nan 0.000 0.453 65 D N 1.039 121.420 120.400 -0.031 0.000 2.133 65 D HA -0.078 4.572 4.640 0.015 0.000 0.195 65 D C 1.861 178.143 176.300 -0.031 0.000 0.997 65 D CA 0.706 54.683 54.000 -0.039 0.000 0.840 65 D CB -0.439 40.316 40.800 -0.076 0.000 0.947 65 D HN 0.266 nan 8.370 nan 0.000 0.452 66 L N 1.084 122.294 121.223 -0.022 0.000 2.017 66 L HA -0.114 4.235 4.340 0.015 0.000 0.208 66 L C 2.170 179.067 176.870 0.046 0.000 1.073 66 L CA 1.616 56.472 54.840 0.028 0.000 0.745 66 L CB -0.743 41.376 42.059 0.099 0.000 0.894 66 L HN 0.006 nan 8.230 nan 0.000 0.432 67 E N -0.559 119.663 120.200 0.036 0.000 2.106 67 E HA -0.110 4.249 4.350 0.015 0.000 0.192 67 E C 2.095 178.710 176.600 0.024 0.000 0.984 67 E CA 0.861 57.293 56.400 0.053 0.000 0.806 67 E CB -0.082 29.648 29.700 0.051 0.000 0.750 67 E HN 0.456 nan 8.360 nan 0.000 0.458 68 L N 0.518 121.745 121.223 0.006 0.000 2.591 68 L HA 0.077 4.426 4.340 0.015 0.000 0.228 68 L C 1.505 178.375 176.870 -0.000 0.000 1.133 68 L CA -0.169 54.672 54.840 0.001 0.000 0.880 68 L CB -0.284 41.772 42.059 -0.006 0.000 1.033 68 L HN -0.071 nan 8.230 nan 0.000 0.450 69 S N 0.000 115.701 115.700 0.002 0.000 0.000 69 S HA 0.000 4.479 4.470 0.015 0.000 0.000 69 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 69 S CB 0.000 63.196 63.200 -0.007 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000