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 2q8t_1_B DATA FIRST_RESID 10 DATA SEQUENCE PYHPSEccFT YTTYKIPRQR IMDYYETNSQ cSKPGIVFIT KRGHSVcTNP DATA SEQUENCE SDKWVQDYIK DMKEN 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 176.908 177.300 -0.653 0.000 1.155 10 P CA 0.000 62.799 63.100 -0.501 0.000 0.800 10 P CB 0.000 31.322 31.700 -0.630 0.000 0.726 11 Y N 0.363 120.692 120.300 0.049 0.000 2.658 11 Y HA 0.295 4.848 4.550 0.004 0.000 0.276 11 Y C 1.033 176.958 175.900 0.041 0.000 1.167 11 Y CA -0.945 57.177 58.100 0.036 0.000 1.230 11 Y CB -0.433 38.037 38.460 0.016 0.000 1.144 11 Y HN 0.171 nan 8.280 nan 0.000 0.529 12 H N 4.060 123.152 119.070 0.035 0.000 2.848 12 H HA 0.081 4.639 4.556 0.004 0.000 0.341 12 H C -1.838 173.507 175.328 0.029 0.000 1.060 12 H CA -1.236 54.827 56.048 0.025 0.000 1.444 12 H CB 1.127 30.878 29.762 -0.018 0.000 1.446 12 H HN 0.212 nan 8.280 nan 0.000 0.583 13 P HA 0.076 nan 4.420 nan 0.000 0.273 13 P C -0.758 176.571 177.300 0.049 0.000 1.250 13 P CA -0.530 62.518 63.100 -0.087 0.000 0.793 13 P CB 0.828 32.452 31.700 -0.128 0.000 1.011 14 S N 0.129 115.860 115.700 0.053 0.000 2.509 14 S HA 0.241 4.713 4.470 0.004 0.000 0.297 14 S C -0.234 174.402 174.600 0.059 0.000 1.118 14 S CA -0.690 57.549 58.200 0.065 0.000 1.074 14 S CB 0.971 64.199 63.200 0.047 0.000 1.038 14 S HN 0.339 nan 8.310 nan 0.000 0.498 15 E N 1.323 121.569 120.200 0.077 0.000 2.259 15 E HA 0.286 4.638 4.350 0.004 0.000 0.281 15 E C -0.762 175.855 176.600 0.029 0.000 1.037 15 E CA -0.042 56.413 56.400 0.092 0.000 0.854 15 E CB 0.852 30.674 29.700 0.204 0.000 1.051 15 E HN 0.500 nan 8.360 nan 0.000 0.409 16 c N 2.437 120.991 118.600 -0.076 0.000 2.779 16 c HA 0.482 5.054 4.570 0.004 0.000 0.314 16 c C 0.175 174.028 174.090 -0.395 0.000 1.231 16 c CA -0.762 55.402 56.329 -0.274 0.000 1.652 16 c CB 1.449 43.678 42.510 -0.468 0.000 2.198 16 c HN 0.737 nan 8.230 nan 0.000 0.483 17 c N 1.513 119.857 118.600 -0.426 0.000 2.329 17 c HA 0.539 5.111 4.570 0.004 0.000 0.329 17 c C 0.520 174.278 174.090 -0.553 0.000 1.275 17 c CA -0.233 55.902 56.329 -0.324 0.000 1.726 17 c CB -0.415 42.062 42.510 -0.056 0.000 2.291 17 c HN 0.920 nan 8.230 nan 0.000 0.514 18 F N 0.748 120.641 119.950 -0.094 0.000 2.724 18 F HA 0.253 4.782 4.527 0.004 0.000 0.306 18 F C 1.374 177.033 175.800 -0.235 0.000 1.100 18 F CA 0.273 58.186 58.000 -0.145 0.000 1.255 18 F CB 0.092 39.049 39.000 -0.072 0.000 1.072 18 F HN 0.559 nan 8.300 nan 0.000 0.589 19 T N -1.286 113.211 114.554 -0.094 0.000 2.864 19 T HA 0.562 4.915 4.350 0.004 0.000 0.299 19 T C -2.099 172.528 174.700 -0.121 0.000 1.166 19 T CA -0.331 61.660 62.100 -0.180 0.000 1.007 19 T CB 1.043 69.907 68.868 -0.006 0.000 1.219 19 T HN -0.213 nan 8.240 nan 0.000 0.506 20 Y N 0.833 121.185 120.300 0.086 0.000 2.391 20 Y HA 0.486 5.038 4.550 0.004 0.000 0.341 20 Y C 0.823 176.803 175.900 0.133 0.000 0.965 20 Y CA -1.018 57.134 58.100 0.087 0.000 1.067 20 Y CB 1.748 40.243 38.460 0.060 0.000 1.199 20 Y HN 0.610 nan 8.280 nan 0.000 0.450 21 T N 1.004 115.769 114.554 0.353 0.000 2.946 21 T HA 0.071 4.423 4.350 0.004 0.000 0.311 21 T C 1.172 176.072 174.700 0.333 0.000 1.063 21 T CA 0.871 63.179 62.100 0.347 0.000 1.139 21 T CB 0.311 69.380 68.868 0.335 0.000 0.994 21 T HN 0.899 nan 8.240 nan 0.000 0.547 22 T N 2.135 116.882 114.554 0.321 0.000 3.060 22 T HA 0.162 4.515 4.350 0.004 0.000 0.249 22 T C 0.340 175.184 174.700 0.241 0.000 1.079 22 T CA -0.193 62.060 62.100 0.254 0.000 1.013 22 T CB -0.258 68.721 68.868 0.186 0.000 0.975 22 T HN 0.683 nan 8.240 nan 0.000 0.518 23 Y N 0.969 121.291 120.300 0.037 0.000 2.387 23 Y HA 0.676 5.228 4.550 0.004 0.000 0.330 23 Y C -0.113 175.578 175.900 -0.348 0.000 1.133 23 Y CA -2.844 55.189 58.100 -0.112 0.000 1.152 23 Y CB 1.053 39.456 38.460 -0.094 0.000 1.215 23 Y HN -0.115 nan 8.280 nan 0.000 0.466 24 K N 4.749 124.646 120.400 -0.838 0.000 2.383 24 K HA 0.315 4.637 4.320 0.004 0.000 0.286 24 K C -0.772 175.131 176.600 -1.161 0.000 1.051 24 K CA -0.181 55.119 56.287 -1.644 0.000 0.974 24 K CB 0.099 31.835 32.500 -1.273 0.000 0.968 24 K HN 0.857 nan 8.250 nan 0.000 0.475 25 I N 7.745 127.556 120.570 -1.265 0.000 2.533 25 I HA 0.078 4.250 4.170 0.004 0.000 0.284 25 I C -1.911 174.045 176.117 -0.269 0.000 1.109 25 I CA -2.217 58.724 61.300 -0.597 0.000 1.412 25 I CB 0.713 38.502 38.000 -0.352 0.000 1.396 25 I HN 0.471 nan 8.210 nan 0.000 0.543 26 P HA -0.006 nan 4.420 nan 0.000 0.264 26 P C 0.396 177.637 177.300 -0.099 0.000 1.193 26 P CA -0.142 62.913 63.100 -0.076 0.000 0.763 26 P CB 0.568 32.241 31.700 -0.046 0.000 0.810 27 R N 3.966 124.356 120.500 -0.182 0.000 2.117 27 R HA -0.249 4.093 4.340 0.004 0.000 0.243 27 R C 1.891 178.025 176.300 -0.277 0.000 1.143 27 R CA 1.869 57.666 56.100 -0.505 0.000 0.968 27 R CB -0.877 29.019 30.300 -0.674 0.000 0.863 27 R HN 0.315 nan 8.270 nan 0.000 0.444 28 Q N 0.326 120.033 119.800 -0.156 0.000 2.291 28 Q HA -0.043 4.300 4.340 0.004 0.000 0.206 28 Q C 1.354 177.319 176.000 -0.058 0.000 0.976 28 Q CA 1.499 57.245 55.803 -0.094 0.000 0.875 28 Q CB 0.028 28.730 28.738 -0.062 0.000 0.927 28 Q HN 0.372 nan 8.270 nan 0.000 0.450 29 R N -0.813 119.658 120.500 -0.049 0.000 2.299 29 R HA 0.168 4.510 4.340 0.004 0.000 0.197 29 R C -0.081 176.228 176.300 0.015 0.000 0.971 29 R CA 0.078 56.176 56.100 -0.002 0.000 1.030 29 R CB 0.244 30.560 30.300 0.027 0.000 0.932 29 R HN 0.230 nan 8.270 nan 0.000 0.477 30 I N 0.673 121.230 120.570 -0.022 0.000 2.396 30 I HA 0.067 4.239 4.170 0.004 0.000 0.292 30 I C 1.225 177.381 176.117 0.065 0.000 0.999 30 I CA 0.013 61.334 61.300 0.036 0.000 1.310 30 I CB 1.700 39.684 38.000 -0.026 0.000 1.404 30 I HN -0.027 nan 8.210 nan 0.000 0.496 31 M N 3.220 122.896 119.600 0.127 0.000 2.925 31 M HA 0.246 4.729 4.480 0.004 0.000 0.249 31 M C -0.441 175.959 176.300 0.166 0.000 1.439 31 M CA 0.940 56.307 55.300 0.112 0.000 1.217 31 M CB 0.783 33.436 32.600 0.089 0.000 1.245 31 M HN 0.613 nan 8.290 nan 0.000 0.552 32 D N -0.764 119.778 120.400 0.235 0.000 2.596 32 D HA 0.388 5.031 4.640 0.004 0.000 0.262 32 D C -1.812 174.683 176.300 0.324 0.000 1.210 32 D CA -0.289 53.843 54.000 0.221 0.000 0.873 32 D CB 1.625 42.493 40.800 0.114 0.000 1.408 32 D HN 0.269 nan 8.370 nan 0.000 0.441 33 Y N -0.880 119.471 120.300 0.086 0.000 2.625 33 Y HA 0.727 5.279 4.550 0.004 0.000 0.338 33 Y C -1.768 174.110 175.900 -0.037 0.000 1.123 33 Y CA -1.235 56.775 58.100 -0.150 0.000 1.046 33 Y CB 1.008 39.194 38.460 -0.455 0.000 1.299 33 Y HN 0.439 nan 8.280 nan 0.000 0.464 34 Y N -1.056 119.124 120.300 -0.200 0.000 2.625 34 Y HA 0.633 5.185 4.550 0.003 0.000 0.338 34 Y C -1.271 174.598 175.900 -0.052 0.000 1.123 34 Y CA -1.666 56.296 58.100 -0.231 0.000 1.046 34 Y CB 1.619 39.963 38.460 -0.192 0.000 1.299 34 Y HN 0.857 nan 8.280 nan 0.000 0.464 35 E N 1.627 121.902 120.200 0.125 0.000 2.249 35 E HA 0.386 4.738 4.350 0.004 0.000 0.280 35 E C -0.411 176.268 176.600 0.132 0.000 1.016 35 E CA -0.697 55.736 56.400 0.056 0.000 0.830 35 E CB 1.177 30.912 29.700 0.058 0.000 1.081 35 E HN 0.814 nan 8.360 nan 0.000 0.395 36 T N 1.911 116.498 114.554 0.055 0.000 2.813 36 T HA 0.079 4.431 4.350 0.004 0.000 0.297 36 T C 0.619 175.350 174.700 0.052 0.000 1.036 36 T CA -0.894 61.261 62.100 0.091 0.000 1.044 36 T CB 0.663 69.539 68.868 0.013 0.000 0.993 36 T HN 0.442 nan 8.240 nan 0.000 0.535 37 N N 0.837 119.563 118.700 0.043 0.000 2.412 37 N HA -0.073 4.670 4.740 0.004 0.000 0.258 37 N C 1.665 177.181 175.510 0.009 0.000 1.236 37 N CA 0.600 53.663 53.050 0.023 0.000 0.882 37 N CB 1.057 39.556 38.487 0.021 0.000 1.066 37 N HN 0.839 nan 8.380 nan 0.000 0.465 38 S N 3.155 118.861 115.700 0.009 0.000 2.420 38 S HA -0.217 4.256 4.470 0.004 0.000 0.237 38 S C 1.316 175.921 174.600 0.008 0.000 1.023 38 S CA 1.189 59.392 58.200 0.006 0.000 0.991 38 S CB -0.138 63.066 63.200 0.005 0.000 0.792 38 S HN 0.734 nan 8.310 nan 0.000 0.488 39 Q N 0.030 119.837 119.800 0.011 0.000 2.378 39 Q HA 0.128 4.470 4.340 0.004 0.000 0.205 39 Q C 0.629 176.640 176.000 0.018 0.000 0.954 39 Q CA 0.188 56.001 55.803 0.017 0.000 0.901 39 Q CB -0.326 28.425 28.738 0.022 0.000 0.981 39 Q HN 0.585 nan 8.270 nan 0.000 0.483 40 c N 1.166 119.766 118.600 0.000 0.000 2.741 40 c HA -0.027 4.546 4.570 0.004 0.000 0.403 40 c C 2.127 176.216 174.090 -0.001 0.000 1.282 40 c CA 0.181 56.495 56.329 -0.024 0.000 2.053 40 c CB 0.533 42.988 42.510 -0.092 0.000 2.731 40 c HN 0.514 nan 8.230 nan 0.000 0.680 41 S N 0.176 115.891 115.700 0.024 0.000 2.603 41 S HA 0.076 4.548 4.470 0.004 0.000 0.220 41 S C 0.119 174.744 174.600 0.041 0.000 0.967 41 S CA 0.437 58.674 58.200 0.062 0.000 0.920 41 S CB -0.234 63.048 63.200 0.136 0.000 0.773 41 S HN 0.820 nan 8.310 nan 0.000 0.529 42 K N 1.434 121.832 120.400 -0.003 0.000 2.498 42 K HA 0.520 4.842 4.320 0.004 0.000 0.254 42 K C -3.257 173.364 176.600 0.036 0.000 0.933 42 K CA -2.313 53.990 56.287 0.026 0.000 0.806 42 K CB 1.618 34.113 32.500 -0.009 0.000 1.301 42 K HN -0.039 nan 8.250 nan 0.000 0.432 43 P HA 0.168 nan 4.420 nan 0.000 0.269 43 P C -0.529 176.825 177.300 0.089 0.000 1.215 43 P CA -0.299 62.829 63.100 0.048 0.000 0.780 43 P CB 0.700 32.407 31.700 0.012 0.000 0.898 44 G N 1.201 110.002 108.800 0.000 0.000 2.755 44 G HA2 0.544 4.506 3.960 0.004 0.000 0.297 44 G HA3 0.544 4.506 3.960 0.004 0.000 0.297 44 G C -1.819 173.000 174.900 -0.135 0.000 1.441 44 G CA -0.358 44.737 45.100 -0.008 0.000 0.964 44 G HN 0.315 nan 8.290 nan 0.000 0.540 45 I N 2.054 122.485 120.570 -0.231 0.000 2.389 45 I HA 0.348 4.520 4.170 0.004 0.000 0.288 45 I C -0.155 175.699 176.117 -0.439 0.000 0.999 45 I CA -0.962 60.111 61.300 -0.378 0.000 1.129 45 I CB 1.556 39.236 38.000 -0.533 0.000 1.288 45 I HN 0.129 nan 8.210 nan 0.000 0.444 46 V N 7.189 126.746 119.914 -0.594 0.000 2.350 46 V HA 0.336 4.459 4.120 0.004 0.000 0.276 46 V C -0.117 175.657 176.094 -0.533 0.000 1.028 46 V CA -0.470 61.501 62.300 -0.549 0.000 0.860 46 V CB 0.953 32.257 31.823 -0.865 0.000 0.990 46 V HN 0.324 nan 8.190 nan 0.000 0.453 47 F N 4.955 124.879 119.950 -0.043 0.000 2.384 47 F HA 0.546 5.075 4.527 0.004 0.000 0.338 47 F C 0.456 176.311 175.800 0.092 0.000 1.103 47 F CA -0.550 57.498 58.000 0.081 0.000 1.157 47 F CB 1.065 40.160 39.000 0.157 0.000 1.167 47 F HN 0.261 nan 8.300 nan 0.000 0.529 48 I N 2.557 123.319 120.570 0.320 0.000 2.362 48 I HA 0.245 4.417 4.170 0.004 0.000 0.289 48 I C 0.285 176.536 176.117 0.222 0.000 0.994 48 I CA -0.684 60.757 61.300 0.235 0.000 1.158 48 I CB 1.539 39.655 38.000 0.194 0.000 1.315 48 I HN 0.643 nan 8.210 nan 0.000 0.451 49 T N 1.683 116.350 114.554 0.189 0.000 2.754 49 T HA 0.235 4.587 4.350 0.004 0.000 0.286 49 T C 0.946 175.690 174.700 0.073 0.000 0.997 49 T CA -0.499 61.687 62.100 0.142 0.000 0.982 49 T CB 1.101 70.069 68.868 0.167 0.000 1.027 49 T HN 0.547 nan 8.240 nan 0.000 0.529 50 K N -0.418 120.014 120.400 0.054 0.000 2.283 50 K HA 0.032 4.354 4.320 0.004 0.000 0.202 50 K C 2.303 178.896 176.600 -0.011 0.000 1.048 50 K CA 0.518 56.819 56.287 0.024 0.000 0.948 50 K CB 0.019 32.533 32.500 0.023 0.000 0.742 50 K HN 0.273 nan 8.250 nan 0.000 0.458 51 R N -0.538 119.938 120.500 -0.040 0.000 2.297 51 R HA 0.041 4.384 4.340 0.004 0.000 0.197 51 R C 0.910 177.023 176.300 -0.312 0.000 0.943 51 R CA 0.742 56.760 56.100 -0.137 0.000 1.038 51 R CB 0.534 30.777 30.300 -0.095 0.000 0.957 51 R HN 0.435 nan 8.270 nan 0.000 0.484 52 G N 0.937 109.597 108.800 -0.233 0.000 2.148 52 G HA2 -0.183 3.779 3.960 0.004 0.000 0.203 52 G HA3 -0.183 3.779 3.960 0.004 0.000 0.203 52 G C -0.229 174.565 174.900 -0.176 0.000 0.993 52 G CA -0.323 44.674 45.100 -0.172 0.000 0.661 52 G HN 0.334 nan 8.290 nan 0.000 0.518 53 H N 0.590 119.723 119.070 0.105 0.000 2.525 53 H HA 0.609 5.167 4.556 0.003 0.000 0.339 53 H C -0.145 175.268 175.328 0.142 0.000 1.109 53 H CA 0.158 56.276 56.048 0.117 0.000 1.352 53 H CB 1.613 31.445 29.762 0.116 0.000 1.461 53 H HN 0.113 nan 8.280 nan 0.000 0.533 54 S N 2.177 118.037 115.700 0.266 0.000 2.433 54 S HA 0.372 4.845 4.470 0.004 0.000 0.310 54 S C -0.147 174.574 174.600 0.202 0.000 1.097 54 S CA -0.728 57.599 58.200 0.211 0.000 1.103 54 S CB 0.767 64.083 63.200 0.194 0.000 0.992 54 S HN 0.305 nan 8.310 nan 0.000 0.469 55 V N 3.012 123.049 119.914 0.204 0.000 2.483 55 V HA 0.305 4.427 4.120 0.004 0.000 0.297 55 V C -0.018 176.185 176.094 0.180 0.000 1.027 55 V CA -0.972 61.460 62.300 0.219 0.000 0.855 55 V CB 1.336 33.324 31.823 0.274 0.000 0.995 55 V HN 0.943 nan 8.190 nan 0.000 0.424 56 c N 4.571 123.265 118.600 0.157 0.000 2.632 56 c HA 0.626 5.198 4.570 0.004 0.000 0.415 56 c C 1.011 175.238 174.090 0.228 0.000 1.332 56 c CA 0.062 56.479 56.329 0.148 0.000 1.874 56 c CB -0.301 42.302 42.510 0.156 0.000 2.596 56 c HN 1.054 nan 8.230 nan 0.000 0.590 57 T N 0.833 115.462 114.554 0.125 0.000 2.883 57 T HA 0.347 4.700 4.350 0.004 0.000 0.301 57 T C -0.776 173.662 174.700 -0.436 0.000 1.158 57 T CA -0.699 61.387 62.100 -0.024 0.000 1.007 57 T CB 1.247 70.082 68.868 -0.054 0.000 1.186 57 T HN 0.539 nan 8.240 nan 0.000 0.499 58 N N 1.967 120.186 118.700 -0.801 0.000 2.411 58 N HA 0.301 5.043 4.740 0.004 0.000 0.259 58 N C -1.836 173.274 175.510 -0.666 0.000 1.103 58 N CA -2.064 50.278 53.050 -1.180 0.000 0.954 58 N CB 1.313 39.217 38.487 -0.971 0.000 1.085 58 N HN 0.351 nan 8.380 nan 0.000 0.485 59 P HA -0.099 nan 4.420 nan 0.000 0.223 59 P C 0.973 178.078 177.300 -0.326 0.000 1.144 59 P CA 0.985 63.864 63.100 -0.369 0.000 0.783 59 P CB 0.248 31.797 31.700 -0.251 0.000 0.771 60 S N -2.330 113.180 115.700 -0.318 0.000 2.593 60 S HA 0.029 4.501 4.470 0.004 0.000 0.217 60 S C 0.552 175.004 174.600 -0.247 0.000 0.966 60 S CA -0.259 57.802 58.200 -0.231 0.000 0.914 60 S CB -0.795 62.307 63.200 -0.163 0.000 0.776 60 S HN -0.073 nan 8.310 nan 0.000 0.523 61 D N 2.264 122.445 120.400 -0.365 0.000 2.304 61 D HA 0.197 4.840 4.640 0.004 0.000 0.250 61 D C 0.891 176.967 176.300 -0.374 0.000 1.107 61 D CA -0.162 53.618 54.000 -0.367 0.000 0.885 61 D CB 1.302 41.747 40.800 -0.591 0.000 1.192 61 D HN 0.206 nan 8.370 nan 0.000 0.436 62 K N 3.100 123.385 120.400 -0.191 0.000 2.032 62 K HA -0.118 4.204 4.320 0.004 0.000 0.209 62 K C 2.070 178.584 176.600 -0.143 0.000 1.048 62 K CA 1.044 57.254 56.287 -0.128 0.000 0.927 62 K CB -0.100 32.380 32.500 -0.032 0.000 0.712 62 K HN 0.700 nan 8.250 nan 0.000 0.441 63 W N 0.823 121.993 121.300 -0.217 0.000 2.342 63 W HA -0.190 4.472 4.660 0.004 0.000 0.297 63 W C 1.356 177.555 176.519 -0.535 0.000 1.213 63 W CA 0.687 57.797 57.345 -0.392 0.000 1.251 63 W CB -1.080 28.086 29.460 -0.491 0.000 1.136 63 W HN -0.136 nan 8.180 nan 0.000 0.526 64 V N 2.390 121.628 119.914 -1.127 0.000 2.255 64 V HA -0.362 3.760 4.120 0.004 0.000 0.247 64 V C 2.850 178.744 176.094 -0.333 0.000 1.051 64 V CA 2.812 64.596 62.300 -0.860 0.000 1.018 64 V CB -1.255 30.015 31.823 -0.921 0.000 0.641 64 V HN 0.218 nan 8.190 nan 0.000 0.445 65 Q N -0.413 119.206 119.800 -0.302 0.000 2.084 65 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 65 Q C 2.079 178.033 176.000 -0.075 0.000 0.978 65 Q CA 1.779 57.475 55.803 -0.178 0.000 0.844 65 Q CB -0.300 28.346 28.738 -0.154 0.000 0.898 65 Q HN 0.627 nan 8.270 nan 0.000 0.426 66 D N -0.276 120.108 120.400 -0.027 0.000 2.117 66 D HA -0.158 4.484 4.640 0.004 0.000 0.197 66 D C 1.706 178.140 176.300 0.222 0.000 0.987 66 D CA 1.110 55.163 54.000 0.088 0.000 0.829 66 D CB -0.225 40.655 40.800 0.133 0.000 0.961 66 D HN 0.247 nan 8.370 nan 0.000 0.460 67 Y N 0.904 121.213 120.300 0.016 0.000 2.181 67 Y HA -0.065 4.487 4.550 0.004 0.000 0.288 67 Y C 2.495 178.396 175.900 0.002 0.000 1.146 67 Y CA -0.051 58.069 58.100 0.034 0.000 1.164 67 Y CB -0.888 37.593 38.460 0.035 0.000 0.982 67 Y HN 0.010 nan 8.280 nan 0.000 0.515 68 I N -0.133 120.475 120.570 0.063 0.000 2.179 68 I HA -0.341 3.831 4.170 0.004 0.000 0.242 68 I C 2.358 178.440 176.117 -0.058 0.000 1.088 68 I CA 1.390 62.553 61.300 -0.229 0.000 1.357 68 I CB -0.362 37.366 38.000 -0.454 0.000 1.051 68 I HN 0.136 nan 8.210 nan 0.000 0.409 69 K N 0.368 120.760 120.400 -0.014 0.000 2.034 69 K HA -0.299 4.023 4.320 0.004 0.000 0.214 69 K C 1.709 178.336 176.600 0.044 0.000 1.051 69 K CA 2.345 58.644 56.287 0.019 0.000 0.931 69 K CB -0.406 32.105 32.500 0.019 0.000 0.715 69 K HN 0.259 nan 8.250 nan 0.000 0.446 70 D N 0.024 120.459 120.400 0.059 0.000 2.310 70 D HA -0.060 4.582 4.640 0.004 0.000 0.212 70 D C 1.386 177.719 176.300 0.054 0.000 0.965 70 D CA 0.730 54.759 54.000 0.047 0.000 0.879 70 D CB 0.191 41.011 40.800 0.032 0.000 0.921 70 D HN 0.129 nan 8.370 nan 0.000 0.510 71 M N -0.264 119.391 119.600 0.090 0.000 2.495 71 M HA 0.075 4.557 4.480 0.004 0.000 0.237 71 M C 0.465 176.853 176.300 0.147 0.000 1.131 71 M CA -0.143 55.241 55.300 0.140 0.000 1.032 71 M CB 0.343 33.096 32.600 0.254 0.000 1.513 71 M HN -0.197 nan 8.290 nan 0.000 0.488 72 K N 2.159 122.624 120.400 0.108 0.000 2.412 72 K HA -0.003 4.320 4.320 0.004 0.000 0.281 72 K C -0.213 176.426 176.600 0.066 0.000 1.027 72 K CA 0.635 56.977 56.287 0.092 0.000 0.989 72 K CB 0.498 33.038 32.500 0.066 0.000 0.935 72 K HN 0.261 nan 8.250 nan 0.000 0.475 73 E N 3.965 124.200 120.200 0.059 0.000 2.815 73 E HA 0.075 4.427 4.350 0.004 0.000 0.211 73 E C -0.773 175.844 176.600 0.027 0.000 1.004 73 E CA -0.282 56.142 56.400 0.040 0.000 1.173 73 E CB 0.105 29.827 29.700 0.037 0.000 1.163 73 E HN 0.667 nan 8.360 nan 0.000 0.449 74 N N 0.000 118.716 118.700 0.027 0.000 0.000 74 N HA 0.000 4.742 4.740 0.004 0.000 0.000 74 N CA 0.000 53.062 53.050 0.019 0.000 0.000 74 N CB 0.000 38.497 38.487 0.017 0.000 0.000 74 N HN 0.000 nan 8.380 nan 0.000 0.000