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 3k7r_1_I DATA FIRST_RESID 3 DATA SEQUENCE EIKHYQFNVV MTCSGCSGAV NKVLTKLEPD VSKIDISLEK QLVDVYTTLP DATA SEQUENCE YDFILEKIKK TGKEVRSGKQ L 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.613 176.600 0.022 0.000 0.000 3 E CA 0.000 56.413 56.400 0.022 0.000 0.000 3 E CB 0.000 29.716 29.700 0.026 0.000 0.000 4 I N 4.576 125.158 120.570 0.019 0.000 2.342 4 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 4 I C 0.228 176.346 176.117 0.002 0.000 1.010 4 I CA -0.747 60.562 61.300 0.015 0.000 1.308 4 I CB 0.815 38.834 38.000 0.031 0.000 1.400 4 I HN 0.198 nan 8.210 nan 0.000 0.488 5 K N 4.817 125.166 120.400 -0.086 0.000 2.123 5 K HA 0.385 4.705 4.320 -0.000 0.000 0.248 5 K C -0.676 175.747 176.600 -0.294 0.000 0.969 5 K CA -0.665 55.510 56.287 -0.187 0.000 0.882 5 K CB 1.856 34.188 32.500 -0.280 0.000 1.080 5 K HN 0.633 nan 8.250 nan 0.000 0.441 6 H N 1.938 120.788 119.070 -0.366 0.000 2.638 6 H HA 0.254 4.810 4.556 -0.000 0.000 0.303 6 H C -1.110 174.011 175.328 -0.345 0.000 1.034 6 H CA -0.656 55.107 56.048 -0.474 0.000 1.225 6 H CB 0.402 29.987 29.762 -0.294 0.000 1.394 6 H HN 0.338 nan 8.280 nan 0.000 0.477 7 Y N 2.393 122.630 120.300 -0.105 0.000 2.387 7 Y HA 0.263 4.813 4.550 -0.000 0.000 0.330 7 Y C 0.105 175.751 175.900 -0.423 0.000 1.133 7 Y CA -1.046 56.883 58.100 -0.286 0.000 1.152 7 Y CB 1.477 39.822 38.460 -0.192 0.000 1.215 7 Y HN 0.607 nan 8.280 nan 0.000 0.466 8 Q N 2.170 121.700 119.800 -0.450 0.000 2.305 8 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 8 Q C -2.212 173.468 176.000 -0.533 0.000 1.046 8 Q CA -0.522 55.064 55.803 -0.363 0.000 0.798 8 Q CB 1.336 29.915 28.738 -0.266 0.000 1.286 8 Q HN 0.635 nan 8.270 nan 0.000 0.435 9 F N 1.863 121.822 119.950 0.015 0.000 2.532 9 F HA 0.378 4.905 4.527 -0.000 0.000 0.321 9 F C 0.236 176.038 175.800 0.003 0.000 1.089 9 F CA -0.839 57.163 58.000 0.004 0.000 0.926 9 F CB 1.681 40.666 39.000 -0.026 0.000 1.168 9 F HN 0.485 nan 8.300 nan 0.000 0.459 10 N N 2.460 121.264 118.700 0.173 0.000 2.426 10 N HA 0.513 5.252 4.740 -0.000 0.000 0.257 10 N C -1.862 173.708 175.510 0.100 0.000 1.002 10 N CA -0.150 52.962 53.050 0.103 0.000 0.942 10 N CB 0.981 39.504 38.487 0.060 0.000 1.112 10 N HN 0.399 nan 8.380 nan 0.000 0.499 11 V N 3.720 123.679 119.914 0.076 0.000 2.531 11 V HA 0.193 4.313 4.120 -0.000 0.000 0.301 11 V C 0.230 176.338 176.094 0.024 0.000 1.034 11 V CA -0.939 61.386 62.300 0.041 0.000 0.865 11 V CB 1.729 33.567 31.823 0.024 0.000 0.995 11 V HN 0.400 nan 8.190 nan 0.000 0.424 12 V N 6.406 126.327 119.914 0.011 0.000 2.393 12 V HA 0.160 4.280 4.120 -0.000 0.000 0.257 12 V C 0.226 176.320 176.094 0.000 0.000 1.040 12 V CA 0.691 62.994 62.300 0.006 0.000 1.097 12 V CB -0.694 31.130 31.823 0.002 0.000 1.101 12 V HN 0.799 nan 8.190 nan 0.000 0.479 13 M N 3.975 123.577 119.600 0.005 0.000 2.181 13 M HA 0.343 4.823 4.480 -0.000 0.000 0.323 13 M C 0.681 176.983 176.300 0.004 0.000 1.004 13 M CA -0.272 55.029 55.300 0.002 0.000 0.941 13 M CB 2.074 34.677 32.600 0.006 0.000 1.579 13 M HN 0.486 nan 8.290 nan 0.000 0.427 14 T N 0.204 114.758 114.554 0.001 0.000 3.018 14 T HA 0.136 4.486 4.350 -0.000 0.000 0.246 14 T C 0.416 175.117 174.700 0.002 0.000 1.026 14 T CA 0.132 62.233 62.100 0.001 0.000 1.081 14 T CB 0.173 69.040 68.868 -0.001 0.000 0.970 14 T HN 0.876 nan 8.240 nan 0.000 0.475 15 C N 0.577 119.877 119.300 0.001 0.000 3.259 15 C HA 0.786 5.246 4.460 -0.000 0.000 0.328 15 C C 2.170 177.161 174.990 0.001 0.000 1.425 15 C CA -0.206 58.813 59.018 0.001 0.000 1.465 15 C CB 1.016 28.756 27.740 -0.000 0.000 1.890 15 C HN 0.263 nan 8.230 nan 0.000 0.450 16 S N 0.449 116.151 115.700 0.002 0.000 2.447 16 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 16 S C 1.650 176.250 174.600 0.000 0.000 1.006 16 S CA 1.522 59.723 58.200 0.003 0.000 0.957 16 S CB -1.064 62.139 63.200 0.004 0.000 0.773 16 S HN 1.588 nan 8.310 nan 0.000 0.507 17 G N 1.066 109.864 108.800 -0.002 0.000 2.446 17 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 17 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 17 G C 1.560 176.456 174.900 -0.008 0.000 1.168 17 G CA 1.105 46.202 45.100 -0.005 0.000 0.771 17 G HN 0.634 nan 8.290 nan 0.000 0.551 18 C N 1.365 120.661 119.300 -0.008 0.000 2.413 18 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 18 C C 3.541 178.525 174.990 -0.011 0.000 1.228 18 C CA 1.721 60.732 59.018 -0.011 0.000 1.731 18 C CB -0.979 26.756 27.740 -0.008 0.000 2.042 18 C HN 0.597 nan 8.230 nan 0.000 0.468 19 S N 1.243 116.941 115.700 -0.003 0.000 2.383 19 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 19 S C 2.042 176.641 174.600 -0.001 0.000 1.026 19 S CA 1.473 59.673 58.200 0.001 0.000 0.981 19 S CB -1.045 62.161 63.200 0.009 0.000 0.818 19 S HN 0.627 nan 8.310 nan 0.000 0.472 20 G N 1.908 110.707 108.800 -0.002 0.000 2.440 20 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.218 20 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.218 20 G C 1.676 176.570 174.900 -0.010 0.000 1.154 20 G CA 0.982 46.080 45.100 -0.003 0.000 0.767 20 G HN 0.757 nan 8.290 nan 0.000 0.552 21 A N 0.126 122.937 122.820 -0.016 0.000 1.883 21 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 21 A C 2.629 180.192 177.584 -0.035 0.000 1.186 21 A CA 2.043 54.065 52.037 -0.025 0.000 0.624 21 A CB -0.713 18.269 19.000 -0.029 0.000 0.822 21 A HN 0.298 nan 8.150 nan 0.000 0.444 22 V N 0.750 120.642 119.914 -0.036 0.000 2.343 22 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 22 V C 2.414 178.490 176.094 -0.031 0.000 1.051 22 V CA 2.340 64.611 62.300 -0.048 0.000 1.036 22 V CB -1.209 30.588 31.823 -0.044 0.000 0.654 22 V HN 0.776 nan 8.190 nan 0.000 0.451 23 N N 0.292 118.985 118.700 -0.012 0.000 2.149 23 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 23 N C 1.849 177.358 175.510 -0.003 0.000 1.019 23 N CA 1.644 54.695 53.050 0.002 0.000 0.857 23 N CB -0.205 38.288 38.487 0.009 0.000 0.997 23 N HN 0.407 nan 8.380 nan 0.000 0.426 24 K N -0.164 120.230 120.400 -0.010 0.000 2.025 24 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 24 K C 1.888 178.480 176.600 -0.015 0.000 1.049 24 K CA 1.456 57.737 56.287 -0.010 0.000 0.933 24 K CB -0.160 32.333 32.500 -0.013 0.000 0.714 24 K HN 0.268 nan 8.250 nan 0.000 0.438 25 V N -0.660 119.235 119.914 -0.032 0.000 2.626 25 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 25 V C 1.828 177.903 176.094 -0.032 0.000 1.067 25 V CA 1.325 63.599 62.300 -0.044 0.000 1.081 25 V CB -0.497 31.277 31.823 -0.082 0.000 0.686 25 V HN 0.188 nan 8.190 nan 0.000 0.468 26 L N 1.477 122.687 121.223 -0.022 0.000 2.240 26 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 26 L C 2.951 179.838 176.870 0.029 0.000 1.106 26 L CA 1.625 56.468 54.840 0.006 0.000 0.793 26 L CB -0.853 41.216 42.059 0.017 0.000 0.927 26 L HN 0.611 nan 8.230 nan 0.000 0.446 27 T N -3.078 111.489 114.554 0.021 0.000 2.904 27 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 27 T C 1.782 176.498 174.700 0.027 0.000 1.059 27 T CA 0.692 62.807 62.100 0.026 0.000 1.137 27 T CB -0.191 68.689 68.868 0.019 0.000 0.879 27 T HN 0.184 nan 8.240 nan 0.000 0.467 28 K N 0.720 121.133 120.400 0.022 0.000 2.360 28 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 28 K C 1.366 177.994 176.600 0.047 0.000 1.046 28 K CA 0.878 57.182 56.287 0.027 0.000 0.940 28 K CB -0.309 32.202 32.500 0.019 0.000 0.748 28 K HN 0.439 nan 8.250 nan 0.000 0.465 29 L N 0.458 121.716 121.223 0.059 0.000 2.741 29 L HA 0.149 4.489 4.340 -0.000 0.000 0.237 29 L C 0.037 176.951 176.870 0.074 0.000 1.178 29 L CA -0.298 54.595 54.840 0.089 0.000 0.973 29 L CB 0.179 42.315 42.059 0.128 0.000 1.255 29 L HN 0.048 nan 8.230 nan 0.000 0.498 30 E N 1.870 122.102 120.200 0.053 0.000 2.398 30 E HA 0.035 4.384 4.350 -0.000 0.000 0.263 30 E C -1.349 175.274 176.600 0.038 0.000 1.046 30 E CA -1.070 55.356 56.400 0.043 0.000 0.908 30 E CB 0.871 30.590 29.700 0.032 0.000 0.963 30 E HN 0.006 nan 8.360 nan 0.000 0.431 31 P HA 0.084 nan 4.420 nan 0.000 0.262 31 P C -0.302 177.021 177.300 0.038 0.000 1.304 31 P CA 0.263 63.381 63.100 0.030 0.000 0.859 31 P CB 0.542 32.254 31.700 0.019 0.000 1.310 32 D N 0.154 120.583 120.400 0.047 0.000 2.183 32 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 32 D C 0.565 176.908 176.300 0.072 0.000 0.969 32 D CA 0.798 54.830 54.000 0.052 0.000 0.842 32 D CB 0.438 41.268 40.800 0.050 0.000 0.957 32 D HN 0.069 nan 8.370 nan 0.000 0.484 33 V N 2.056 122.021 119.914 0.085 0.000 2.427 33 V HA 0.017 4.137 4.120 -0.000 0.000 0.268 33 V C 1.219 177.357 176.094 0.073 0.000 1.046 33 V CA 0.139 62.495 62.300 0.094 0.000 0.970 33 V CB 1.361 33.248 31.823 0.107 0.000 1.001 33 V HN 0.122 nan 8.190 nan 0.000 0.476 34 S N 3.283 119.028 115.700 0.075 0.000 2.559 34 S HA 0.347 4.817 4.470 -0.000 0.000 0.226 34 S C 0.202 174.819 174.600 0.030 0.000 1.000 34 S CA -0.362 57.862 58.200 0.041 0.000 0.948 34 S CB 0.129 63.340 63.200 0.018 0.000 0.870 34 S HN 0.673 nan 8.310 nan 0.000 0.497 35 K N 0.649 121.107 120.400 0.096 0.000 2.570 35 K HA 0.489 4.809 4.320 -0.000 0.000 0.256 35 K C -2.208 174.525 176.600 0.221 0.000 0.939 35 K CA -0.495 55.849 56.287 0.096 0.000 0.833 35 K CB 1.437 33.884 32.500 -0.088 0.000 1.318 35 K HN 0.245 nan 8.250 nan 0.000 0.433 36 I N 2.550 123.208 120.570 0.148 0.000 2.436 36 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 36 I C -0.875 175.325 176.117 0.139 0.000 1.010 36 I CA -0.566 60.822 61.300 0.147 0.000 1.098 36 I CB 1.849 39.904 38.000 0.093 0.000 1.266 36 I HN 0.453 nan 8.210 nan 0.000 0.434 37 D N 8.057 128.556 120.400 0.165 0.000 2.421 37 D HA 0.446 5.086 4.640 -0.000 0.000 0.254 37 D C -0.885 175.486 176.300 0.118 0.000 1.238 37 D CA -0.221 53.864 54.000 0.142 0.000 0.919 37 D CB 1.543 42.458 40.800 0.193 0.000 1.152 37 D HN 0.331 nan 8.370 nan 0.000 0.552 38 I N 1.723 122.345 120.570 0.085 0.000 2.354 38 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 38 I C 0.170 176.322 176.117 0.058 0.000 0.989 38 I CA -0.490 60.853 61.300 0.071 0.000 1.188 38 I CB 1.940 39.972 38.000 0.054 0.000 1.342 38 I HN 0.113 nan 8.210 nan 0.000 0.457 39 S N 6.123 121.858 115.700 0.058 0.000 2.669 39 S HA 0.252 4.722 4.470 -0.000 0.000 0.315 39 S C 0.489 175.112 174.600 0.038 0.000 1.106 39 S CA -0.649 57.580 58.200 0.047 0.000 1.107 39 S CB 0.884 64.114 63.200 0.051 0.000 0.990 39 S HN 0.599 nan 8.310 nan 0.000 0.471 40 L N 5.708 126.949 121.223 0.030 0.000 1.994 40 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 40 L C 2.008 178.892 176.870 0.022 0.000 1.071 40 L CA 2.185 57.039 54.840 0.023 0.000 0.745 40 L CB -0.669 41.400 42.059 0.018 0.000 0.892 40 L HN 0.675 nan 8.230 nan 0.000 0.431 41 E N 0.203 120.416 120.200 0.022 0.000 2.086 41 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 41 E C 2.072 178.685 176.600 0.022 0.000 1.012 41 E CA 2.078 58.490 56.400 0.020 0.000 0.812 41 E CB -0.273 29.439 29.700 0.020 0.000 0.743 41 E HN 0.502 nan 8.360 nan 0.000 0.453 42 K N -0.116 120.300 120.400 0.027 0.000 2.426 42 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 42 K C -0.109 176.509 176.600 0.031 0.000 1.028 42 K CA 0.133 56.437 56.287 0.028 0.000 1.047 42 K CB 0.340 32.859 32.500 0.033 0.000 0.821 42 K HN 0.061 nan 8.250 nan 0.000 0.513 43 Q N 0.451 120.270 119.800 0.032 0.000 2.468 43 Q HA -0.186 4.154 4.340 -0.000 0.000 0.289 43 Q C -1.122 174.907 176.000 0.049 0.000 1.299 43 Q CA 0.501 56.325 55.803 0.035 0.000 0.838 43 Q CB -1.577 27.178 28.738 0.027 0.000 1.195 43 Q HN 0.341 nan 8.270 nan 0.000 0.456 44 L N -0.236 121.021 121.223 0.057 0.000 2.370 44 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 44 L C -0.098 176.830 176.870 0.098 0.000 1.002 44 L CA -1.090 53.796 54.840 0.077 0.000 0.818 44 L CB 2.256 44.353 42.059 0.064 0.000 1.325 44 L HN -0.169 nan 8.230 nan 0.000 0.418 45 V N 1.383 121.382 119.914 0.142 0.000 2.419 45 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 45 V C -0.909 175.320 176.094 0.225 0.000 1.017 45 V CA -0.708 61.699 62.300 0.178 0.000 0.844 45 V CB 1.769 33.704 31.823 0.186 0.000 1.011 45 V HN 0.654 nan 8.190 nan 0.000 0.429 46 D N 3.587 124.092 120.400 0.175 0.000 2.198 46 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 46 D C -0.811 175.557 176.300 0.114 0.000 1.079 46 D CA -0.097 53.992 54.000 0.147 0.000 0.854 46 D CB 2.907 43.831 40.800 0.208 0.000 1.148 46 D HN 0.281 nan 8.370 nan 0.000 0.456 47 V N 3.179 123.122 119.914 0.048 0.000 2.577 47 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 47 V C -1.130 174.858 176.094 -0.176 0.000 1.042 47 V CA -0.846 61.502 62.300 0.081 0.000 0.872 47 V CB 1.291 33.278 31.823 0.272 0.000 0.998 47 V HN 0.391 nan 8.190 nan 0.000 0.423 48 Y N 2.519 122.823 120.300 0.006 0.000 2.331 48 Y HA 0.767 5.317 4.550 -0.000 0.000 0.338 48 Y C 0.537 176.398 175.900 -0.065 0.000 0.992 48 Y CA -0.276 57.773 58.100 -0.085 0.000 1.121 48 Y CB 2.154 40.540 38.460 -0.122 0.000 1.184 48 Y HN 0.690 nan 8.280 nan 0.000 0.469 49 T N -0.372 114.174 114.554 -0.013 0.000 2.693 49 T HA 0.338 4.688 4.350 -0.000 0.000 0.304 49 T C 0.301 174.996 174.700 -0.009 0.000 1.471 49 T CA -0.015 62.096 62.100 0.018 0.000 0.993 49 T CB 1.120 70.034 68.868 0.077 0.000 1.554 49 T HN 0.615 nan 8.240 nan 0.000 0.496 50 T N 0.038 114.620 114.554 0.047 0.000 3.040 50 T HA 0.442 4.792 4.350 -0.000 0.000 0.266 50 T C 0.817 175.578 174.700 0.103 0.000 1.005 50 T CA -0.254 61.880 62.100 0.056 0.000 0.906 50 T CB -0.271 68.622 68.868 0.041 0.000 1.082 50 T HN 0.419 nan 8.240 nan 0.000 0.531 51 L N 2.879 124.191 121.223 0.147 0.000 2.473 51 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 51 L C -1.861 175.199 176.870 0.318 0.000 1.215 51 L CA -2.058 52.898 54.840 0.193 0.000 0.823 51 L CB 0.056 42.275 42.059 0.265 0.000 1.099 51 L HN 0.063 nan 8.230 nan 0.000 0.483 52 P HA -0.046 nan 4.420 nan 0.000 0.274 52 P C 0.038 177.529 177.300 0.317 0.000 1.237 52 P CA -0.200 63.073 63.100 0.288 0.000 0.793 52 P CB 0.638 32.444 31.700 0.177 0.000 0.977 53 Y N 2.034 122.351 120.300 0.028 0.000 2.070 53 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 53 Y C 1.913 177.781 175.900 -0.055 0.000 1.148 53 Y CA 2.126 60.026 58.100 -0.332 0.000 1.125 53 Y CB -0.575 37.582 38.460 -0.504 0.000 0.975 53 Y HN 0.262 nan 8.280 nan 0.000 0.492 54 D N -0.270 120.229 120.400 0.165 0.000 2.218 54 D HA -0.209 4.431 4.640 -0.000 0.000 0.204 54 D C 1.948 178.269 176.300 0.035 0.000 0.976 54 D CA 1.321 55.380 54.000 0.099 0.000 0.853 54 D CB -0.611 40.287 40.800 0.164 0.000 0.939 54 D HN 0.422 nan 8.370 nan 0.000 0.481 55 F N 1.678 121.607 119.950 -0.034 0.000 2.113 55 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 55 F C 2.138 177.886 175.800 -0.087 0.000 1.103 55 F CA 0.911 58.890 58.000 -0.035 0.000 1.248 55 F CB -0.115 38.892 39.000 0.012 0.000 0.999 55 F HN -0.195 nan 8.300 nan 0.000 0.475 56 I N 0.241 120.768 120.570 -0.072 0.000 2.163 56 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 56 I C 2.495 178.320 176.117 -0.487 0.000 1.085 56 I CA 1.241 62.412 61.300 -0.215 0.000 1.347 56 I CB -1.583 36.457 38.000 0.065 0.000 1.044 56 I HN 0.279 nan 8.210 nan 0.000 0.408 57 L N 0.977 121.884 121.223 -0.526 0.000 2.012 57 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 57 L C 2.540 179.174 176.870 -0.393 0.000 1.073 57 L CA 1.931 56.437 54.840 -0.556 0.000 0.748 57 L CB -0.727 41.119 42.059 -0.355 0.000 0.891 57 L HN 0.224 nan 8.230 nan 0.000 0.431 58 E N -0.711 119.303 120.200 -0.311 0.000 2.077 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 58 E C 2.048 178.456 176.600 -0.319 0.000 0.989 58 E CA 0.969 57.213 56.400 -0.261 0.000 0.800 58 E CB 0.078 29.657 29.700 -0.201 0.000 0.746 58 E HN 0.400 nan 8.360 nan 0.000 0.452 59 K N 0.315 120.444 120.400 -0.451 0.000 2.147 59 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 59 K C 2.113 178.527 176.600 -0.309 0.000 1.049 59 K CA 0.788 56.828 56.287 -0.411 0.000 0.936 59 K CB -0.183 32.009 32.500 -0.513 0.000 0.722 59 K HN 0.276 nan 8.250 nan 0.000 0.446 60 I N 0.662 121.015 120.570 -0.360 0.000 2.333 60 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 60 I C 2.067 178.043 176.117 -0.234 0.000 1.106 60 I CA 0.965 62.072 61.300 -0.320 0.000 1.411 60 I CB -0.100 37.619 38.000 -0.468 0.000 1.082 60 I HN 0.038 nan 8.210 nan 0.000 0.420 61 K N 0.784 121.048 120.400 -0.227 0.000 2.147 61 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 61 K C 1.894 178.421 176.600 -0.120 0.000 1.049 61 K CA 0.921 57.118 56.287 -0.150 0.000 0.936 61 K CB -0.043 32.380 32.500 -0.128 0.000 0.722 61 K HN 0.085 nan 8.250 nan 0.000 0.446 62 K N 0.532 120.852 120.400 -0.134 0.000 2.442 62 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 62 K C 1.911 178.458 176.600 -0.089 0.000 1.044 62 K CA 1.417 57.641 56.287 -0.105 0.000 0.948 62 K CB -0.366 32.067 32.500 -0.111 0.000 0.762 62 K HN 0.394 nan 8.250 nan 0.000 0.472 63 T N -3.021 111.474 114.554 -0.098 0.000 3.072 63 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 63 T C 1.538 176.202 174.700 -0.059 0.000 1.127 63 T CA 1.149 63.204 62.100 -0.076 0.000 1.107 63 T CB -0.016 68.804 68.868 -0.080 0.000 0.910 63 T HN 0.338 nan 8.240 nan 0.000 0.513 64 G N 1.116 109.880 108.800 -0.061 0.000 2.241 64 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 64 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 64 G C 0.129 175.003 174.900 -0.044 0.000 0.998 64 G CA -0.061 45.011 45.100 -0.047 0.000 0.621 64 G HN 0.603 nan 8.290 nan 0.000 0.519 65 K N 1.520 121.890 120.400 -0.051 0.000 2.326 65 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 65 K C 0.437 177.009 176.600 -0.046 0.000 1.018 65 K CA -0.335 55.926 56.287 -0.044 0.000 0.962 65 K CB 1.121 33.594 32.500 -0.046 0.000 0.953 65 K HN 0.600 nan 8.250 nan 0.000 0.475 66 E N 1.726 121.908 120.200 -0.030 0.000 2.338 66 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 66 E C -0.964 175.626 176.600 -0.017 0.000 1.029 66 E CA -0.480 55.907 56.400 -0.022 0.000 0.872 66 E CB 0.853 30.547 29.700 -0.010 0.000 1.015 66 E HN 0.127 nan 8.360 nan 0.000 0.417 67 V N 6.663 126.568 119.914 -0.015 0.000 2.347 67 V HA 0.222 4.342 4.120 -0.000 0.000 0.280 67 V C 1.155 177.273 176.094 0.039 0.000 1.021 67 V CA -0.463 61.846 62.300 0.014 0.000 0.847 67 V CB 1.175 32.996 31.823 -0.003 0.000 0.990 67 V HN 0.774 nan 8.190 nan 0.000 0.444 68 R N 2.483 123.013 120.500 0.050 0.000 2.062 68 R HA 0.073 4.413 4.340 -0.000 0.000 0.226 68 R C 0.717 177.051 176.300 0.057 0.000 1.125 68 R CA 1.303 57.429 56.100 0.043 0.000 0.966 68 R CB 0.132 30.454 30.300 0.036 0.000 0.861 68 R HN 0.781 nan 8.270 nan 0.000 0.433 69 S N -1.345 114.404 115.700 0.083 0.000 2.596 69 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 69 S C -0.638 174.047 174.600 0.142 0.000 1.155 69 S CA -0.646 57.606 58.200 0.087 0.000 0.827 69 S CB 2.450 65.674 63.200 0.040 0.000 1.130 69 S HN 0.244 nan 8.310 nan 0.000 0.467 70 G N 0.233 109.110 108.800 0.128 0.000 2.660 70 G HA2 0.772 4.731 3.960 -0.000 0.000 0.294 70 G HA3 0.772 4.731 3.960 -0.000 0.000 0.294 70 G C -1.590 173.273 174.900 -0.061 0.000 1.369 70 G CA -1.026 44.084 45.100 0.017 0.000 0.912 70 G HN 1.004 nan 8.290 nan 0.000 0.479 71 K N -0.816 119.464 120.400 -0.201 0.000 2.499 71 K HA 0.706 5.026 4.320 -0.000 0.000 0.277 71 K C -1.153 175.360 176.600 -0.145 0.000 1.025 71 K CA -1.049 55.134 56.287 -0.173 0.000 0.900 71 K CB 2.151 34.563 32.500 -0.148 0.000 1.494 71 K HN 0.502 nan 8.250 nan 0.000 0.442 72 Q N 1.705 121.441 119.800 -0.106 0.000 2.333 72 Q HA 0.350 4.690 4.340 -0.000 0.000 0.265 72 Q C -1.390 174.573 176.000 -0.061 0.000 0.989 72 Q CA -0.781 55.047 55.803 0.041 0.000 0.842 72 Q CB 1.224 30.012 28.738 0.085 0.000 1.262 72 Q HN 0.600 nan 8.270 nan 0.000 0.451 73 L N 0.000 121.140 121.223 -0.138 0.000 0.000 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 73 L CA 0.000 54.758 54.840 -0.137 0.000 0.000 73 L CB 0.000 41.873 42.059 -0.310 0.000 0.000 73 L HN 0.000 nan 8.230 nan 0.000 0.000