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 3m8a_1_K DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.303 176.300 0.004 0.000 0.000 1 M CA 0.000 55.304 55.300 0.006 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 D N -0.594 119.805 120.400 -0.001 0.000 2.117 2 D HA -0.100 4.538 4.640 -0.004 0.000 0.198 2 D C 1.795 178.094 176.300 -0.002 0.000 0.982 2 D CA 1.934 55.931 54.000 -0.005 0.000 0.828 2 D CB 0.206 41.000 40.800 -0.010 0.000 0.967 2 D HN 0.313 nan 8.370 nan 0.000 0.464 3 S N -0.678 115.021 115.700 -0.002 0.000 2.368 3 S HA -0.156 4.311 4.470 -0.004 0.000 0.225 3 S C 1.825 176.430 174.600 0.008 0.000 1.030 3 S CA 1.293 59.491 58.200 -0.003 0.000 0.999 3 S CB -0.472 62.720 63.200 -0.013 0.000 0.844 3 S HN 0.258 nan 8.310 nan 0.000 0.459 4 N N 0.927 119.635 118.700 0.013 0.000 2.166 4 N HA -0.049 4.689 4.740 -0.004 0.000 0.186 4 N C 1.725 177.260 175.510 0.041 0.000 1.019 4 N CA 1.728 54.793 53.050 0.025 0.000 0.856 4 N CB -1.076 37.426 38.487 0.025 0.000 0.993 4 N HN 0.423 nan 8.380 nan 0.000 0.426 5 T N 1.016 115.591 114.554 0.034 0.000 2.746 5 T HA -0.033 4.315 4.350 -0.004 0.000 0.267 5 T C 1.985 176.732 174.700 0.078 0.000 1.039 5 T CA 1.033 63.159 62.100 0.044 0.000 1.142 5 T CB -0.103 68.774 68.868 0.014 0.000 0.866 5 T HN 0.228 nan 8.240 nan 0.000 0.444 6 M N 0.860 120.499 119.600 0.064 0.000 2.099 6 M HA -0.045 4.433 4.480 -0.004 0.000 0.262 6 M C 2.707 179.088 176.300 0.135 0.000 1.067 6 M CA 1.191 56.552 55.300 0.102 0.000 1.124 6 M CB -0.436 32.196 32.600 0.053 0.000 1.353 6 M HN 0.090 nan 8.290 nan 0.000 0.410 7 S N 0.269 116.015 115.700 0.077 0.000 2.368 7 S HA -0.105 4.362 4.470 -0.004 0.000 0.225 7 S C 2.093 176.743 174.600 0.082 0.000 1.030 7 S CA 1.565 59.800 58.200 0.058 0.000 0.999 7 S CB -0.234 62.982 63.200 0.027 0.000 0.844 7 S HN 0.399 nan 8.310 nan 0.000 0.459 8 S N 0.990 116.750 115.700 0.099 0.000 2.383 8 S HA -0.029 4.438 4.470 -0.004 0.000 0.227 8 S C 1.515 176.197 174.600 0.136 0.000 1.026 8 S CA 0.912 59.175 58.200 0.105 0.000 0.981 8 S CB -0.388 62.870 63.200 0.097 0.000 0.818 8 S HN 0.575 nan 8.310 nan 0.000 0.472 9 F N 2.447 122.413 119.950 0.027 0.000 2.134 9 F HA -0.125 4.400 4.527 -0.004 0.000 0.299 9 F C 2.289 178.115 175.800 0.044 0.000 1.097 9 F CA 1.452 59.466 58.000 0.025 0.000 1.264 9 F CB -0.605 38.399 39.000 0.007 0.000 1.001 9 F HN 0.160 nan 8.300 nan 0.000 0.479 10 Q N -0.086 119.693 119.800 -0.036 0.000 2.084 10 Q HA -0.161 4.176 4.340 -0.004 0.000 0.202 10 Q C 2.440 178.417 176.000 -0.038 0.000 0.978 10 Q CA 2.412 58.160 55.803 -0.092 0.000 0.844 10 Q CB -0.560 28.185 28.738 0.011 0.000 0.898 10 Q HN 0.534 nan 8.270 nan 0.000 0.426 11 V N -1.133 118.799 119.914 0.029 0.000 2.427 11 V HA -0.212 3.905 4.120 -0.004 0.000 0.248 11 V C 1.421 177.567 176.094 0.087 0.000 1.051 11 V CA 1.964 64.323 62.300 0.099 0.000 1.048 11 V CB -0.523 31.366 31.823 0.110 0.000 0.666 11 V HN 0.131 nan 8.190 nan 0.000 0.456 12 D N 0.007 120.414 120.400 0.011 0.000 2.144 12 D HA -0.113 4.524 4.640 -0.004 0.000 0.199 12 D C 2.205 178.498 176.300 -0.012 0.000 0.984 12 D CA 1.797 55.800 54.000 0.005 0.000 0.834 12 D CB -0.444 40.357 40.800 0.001 0.000 0.955 12 D HN 0.573 nan 8.370 nan 0.000 0.465 13 C N 0.312 119.515 119.300 -0.163 0.000 2.436 13 C HA -0.146 4.311 4.460 -0.004 0.000 0.277 13 C C 2.505 177.577 174.990 0.137 0.000 1.241 13 C CA 0.126 59.066 59.018 -0.130 0.000 1.721 13 C CB -1.165 26.359 27.740 -0.359 0.000 2.043 13 C HN 0.276 nan 8.230 nan 0.000 0.472 14 F N 1.445 121.405 119.950 0.016 0.000 2.146 14 F HA -0.057 4.468 4.527 -0.005 0.000 0.298 14 F C 2.091 177.987 175.800 0.160 0.000 1.096 14 F CA 1.470 59.529 58.000 0.099 0.000 1.275 14 F CB -0.601 38.430 39.000 0.051 0.000 1.008 14 F HN 0.122 nan 8.300 nan 0.000 0.480 15 L N -1.443 119.774 121.223 -0.010 0.000 2.079 15 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 15 L C 2.358 179.195 176.870 -0.056 0.000 1.081 15 L CA 1.761 56.543 54.840 -0.096 0.000 0.752 15 L CB -1.163 40.897 42.059 0.001 0.000 0.896 15 L HN 0.393 nan 8.230 nan 0.000 0.433 16 W N 0.751 121.989 121.300 -0.104 0.000 2.335 16 W HA -0.284 4.374 4.660 -0.003 0.000 0.311 16 W C 2.814 179.295 176.519 -0.064 0.000 1.213 16 W CA 2.130 59.425 57.345 -0.083 0.000 1.274 16 W CB -0.248 29.174 29.460 -0.062 0.000 1.148 16 W HN 0.230 nan 8.180 nan 0.000 0.498 17 H N 0.011 119.154 119.070 0.122 0.000 2.321 17 H HA -0.264 4.290 4.556 -0.004 0.000 0.295 17 H C 2.028 177.213 175.328 -0.239 0.000 1.102 17 H CA 3.293 59.325 56.048 -0.028 0.000 1.266 17 H CB -0.650 29.122 29.762 0.017 0.000 1.363 17 H HN 0.239 nan 8.280 nan 0.000 0.492 18 I N -0.018 120.258 120.570 -0.490 0.000 2.179 18 I HA -0.279 3.888 4.170 -0.004 0.000 0.242 18 I C 2.739 178.690 176.117 -0.278 0.000 1.088 18 I CA 1.478 62.515 61.300 -0.438 0.000 1.357 18 I CB -0.378 37.390 38.000 -0.388 0.000 1.051 18 I HN 0.279 nan 8.210 nan 0.000 0.409 19 R N 0.693 121.038 120.500 -0.259 0.000 2.091 19 R HA -0.230 4.107 4.340 -0.004 0.000 0.238 19 R C 2.341 178.564 176.300 -0.127 0.000 1.136 19 R CA 1.484 57.528 56.100 -0.093 0.000 0.959 19 R CB -0.364 29.749 30.300 -0.311 0.000 0.856 19 R HN 0.142 nan 8.270 nan 0.000 0.437 20 K N 0.882 120.958 120.400 -0.541 0.000 2.026 20 K HA -0.106 4.211 4.320 -0.004 0.000 0.208 20 K C 2.024 178.472 176.600 -0.254 0.000 1.048 20 K CA 1.430 57.389 56.287 -0.547 0.000 0.929 20 K CB -0.045 31.945 32.500 -0.849 0.000 0.713 20 K HN -0.054 nan 8.250 nan 0.000 0.439 21 R N -0.404 119.927 120.500 -0.283 0.000 2.096 21 R HA -0.100 4.237 4.340 -0.004 0.000 0.235 21 R C 2.334 178.585 176.300 -0.081 0.000 1.127 21 R CA 1.388 57.371 56.100 -0.194 0.000 0.968 21 R CB -0.933 29.198 30.300 -0.282 0.000 0.861 21 R HN 0.362 nan 8.270 nan 0.000 0.440 22 F N 1.458 121.294 119.950 -0.189 0.000 2.102 22 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 22 F C 2.236 177.943 175.800 -0.155 0.000 1.105 22 F CA 1.644 59.542 58.000 -0.170 0.000 1.239 22 F CB -0.362 38.528 39.000 -0.185 0.000 0.991 22 F HN 0.029 nan 8.300 nan 0.000 0.474 23 A N 0.031 122.859 122.820 0.014 0.000 1.933 23 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 23 A C 1.925 179.428 177.584 -0.134 0.000 1.175 23 A CA 1.878 53.883 52.037 -0.053 0.000 0.628 23 A CB -1.066 18.011 19.000 0.128 0.000 0.814 23 A HN 0.469 nan 8.150 nan 0.000 0.444 24 D N 0.396 120.729 120.400 -0.113 0.000 2.182 24 D HA -0.129 4.508 4.640 -0.004 0.000 0.201 24 D C 1.305 177.530 176.300 -0.126 0.000 0.986 24 D CA 0.961 54.904 54.000 -0.095 0.000 0.847 24 D CB -0.399 40.355 40.800 -0.076 0.000 0.942 24 D HN 0.438 nan 8.370 nan 0.000 0.467 25 N N -0.015 118.571 118.700 -0.190 0.000 2.521 25 N HA -0.010 4.727 4.740 -0.004 0.000 0.188 25 N C 1.044 176.404 175.510 -0.250 0.000 1.146 25 N CA 0.842 53.764 53.050 -0.214 0.000 0.893 25 N CB 0.632 38.972 38.487 -0.244 0.000 0.975 25 N HN 0.205 nan 8.380 nan 0.000 0.451 26 G N 1.030 109.676 108.800 -0.256 0.000 2.176 26 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.252 26 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.252 26 G C 0.628 175.336 174.900 -0.320 0.000 1.024 26 G CA 0.027 44.992 45.100 -0.226 0.000 0.755 26 G HN 0.357 nan 8.290 nan 0.000 0.507 27 L N -0.021 120.851 121.223 -0.585 0.000 2.585 27 L HA 0.350 4.687 4.340 -0.004 0.000 0.226 27 L C 1.838 178.311 176.870 -0.662 0.000 1.113 27 L CA 0.344 54.707 54.840 -0.795 0.000 0.876 27 L CB 0.225 41.419 42.059 -1.442 0.000 1.072 27 L HN 0.345 nan 8.230 nan 0.000 0.468 28 G N 0.498 109.033 108.800 -0.442 0.000 2.415 28 G HA2 0.315 4.273 3.960 -0.004 0.000 0.269 28 G HA3 0.315 4.273 3.960 -0.004 0.000 0.269 28 G C -0.711 174.186 174.900 -0.004 0.000 1.209 28 G CA -0.356 44.670 45.100 -0.124 0.000 0.835 28 G HN 0.163 nan 8.290 nan 0.000 0.534 29 D N 0.534 120.978 120.400 0.075 0.000 2.432 29 D HA 0.441 5.078 4.640 -0.004 0.000 0.258 29 D C 1.398 177.774 176.300 0.125 0.000 1.146 29 D CA -0.059 53.986 54.000 0.075 0.000 1.015 29 D CB 1.085 41.923 40.800 0.063 0.000 1.107 29 D HN 0.349 nan 8.370 nan 0.000 0.529 30 A N -0.016 122.854 122.820 0.084 0.000 1.908 30 A HA -0.048 4.269 4.320 -0.004 0.000 0.218 30 A C -0.442 177.199 177.584 0.096 0.000 1.181 30 A CA 1.528 53.613 52.037 0.080 0.000 0.627 30 A CB -1.754 17.276 19.000 0.050 0.000 0.818 30 A HN 0.580 nan 8.150 nan 0.000 0.445 31 P HA -0.123 nan 4.420 nan 0.000 0.217 31 P C 1.438 178.805 177.300 0.112 0.000 1.150 31 P CA 0.844 63.996 63.100 0.087 0.000 0.832 31 P CB -0.152 31.595 31.700 0.078 0.000 0.787 32 F N 0.241 120.208 119.950 0.027 0.000 2.126 32 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 32 F C 1.871 177.687 175.800 0.027 0.000 1.096 32 F CA 1.491 59.508 58.000 0.028 0.000 1.255 32 F CB -0.644 38.394 39.000 0.063 0.000 0.997 32 F HN -0.250 nan 8.300 nan 0.000 0.479 33 L N -0.388 120.956 121.223 0.202 0.000 2.217 33 L HA -0.147 4.190 4.340 -0.004 0.000 0.211 33 L C 1.956 178.846 176.870 0.034 0.000 1.107 33 L CA 1.372 56.278 54.840 0.110 0.000 0.783 33 L CB -0.721 41.417 42.059 0.132 0.000 0.919 33 L HN 0.117 nan 8.230 nan 0.000 0.442 34 D N 0.222 120.642 120.400 0.032 0.000 2.097 34 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 34 D C 2.368 178.666 176.300 -0.003 0.000 0.984 34 D CA 1.170 55.183 54.000 0.022 0.000 0.826 34 D CB 0.186 41.002 40.800 0.026 0.000 0.973 34 D HN 0.067 nan 8.370 nan 0.000 0.460 35 R N -0.395 120.073 120.500 -0.054 0.000 2.081 35 R HA -0.103 4.234 4.340 -0.004 0.000 0.235 35 R C 2.274 178.532 176.300 -0.070 0.000 1.131 35 R CA 0.697 56.745 56.100 -0.086 0.000 0.960 35 R CB -0.469 29.729 30.300 -0.169 0.000 0.856 35 R HN 0.238 nan 8.270 nan 0.000 0.436 36 L N 1.275 122.408 121.223 -0.149 0.000 1.989 36 L HA -0.202 4.135 4.340 -0.004 0.000 0.211 36 L C 2.531 179.564 176.870 0.271 0.000 1.071 36 L CA 1.796 56.614 54.840 -0.038 0.000 0.749 36 L CB -0.406 41.541 42.059 -0.185 0.000 0.890 36 L HN 0.026 nan 8.230 nan 0.000 0.431 37 R N -0.893 119.696 120.500 0.148 0.000 2.066 37 R HA -0.154 4.183 4.340 -0.004 0.000 0.232 37 R C 2.465 178.829 176.300 0.106 0.000 1.131 37 R CA 1.576 57.764 56.100 0.148 0.000 0.955 37 R CB -0.139 30.215 30.300 0.089 0.000 0.851 37 R HN 0.314 nan 8.270 nan 0.000 0.432 38 R N 0.222 120.765 120.500 0.071 0.000 2.073 38 R HA -0.101 4.236 4.340 -0.004 0.000 0.234 38 R C 1.888 178.214 176.300 0.042 0.000 1.134 38 R CA 1.811 57.937 56.100 0.043 0.000 0.952 38 R CB -0.214 30.102 30.300 0.027 0.000 0.850 38 R HN 0.273 nan 8.270 nan 0.000 0.433 39 D N 0.148 120.597 120.400 0.082 0.000 2.178 39 D HA -0.194 4.444 4.640 -0.004 0.000 0.201 39 D C 1.780 178.040 176.300 -0.067 0.000 0.980 39 D CA 0.996 55.038 54.000 0.071 0.000 0.842 39 D CB -0.141 40.764 40.800 0.176 0.000 0.948 39 D HN 0.307 nan 8.370 nan 0.000 0.472 40 Q N 0.714 120.452 119.800 -0.103 0.000 2.050 40 Q HA -0.162 4.175 4.340 -0.004 0.000 0.202 40 Q C 1.786 177.646 176.000 -0.234 0.000 0.980 40 Q CA 1.274 56.812 55.803 -0.442 0.000 0.840 40 Q CB 0.162 28.726 28.738 -0.289 0.000 0.898 40 Q HN 0.167 nan 8.270 nan 0.000 0.424 41 K N -0.145 120.199 120.400 -0.094 0.000 2.057 41 K HA -0.114 4.203 4.320 -0.004 0.000 0.207 41 K C 2.329 178.902 176.600 -0.045 0.000 1.049 41 K CA 1.310 57.563 56.287 -0.056 0.000 0.931 41 K CB -0.240 32.248 32.500 -0.020 0.000 0.714 41 K HN 0.093 nan 8.250 nan 0.000 0.440 42 S N 1.177 116.857 115.700 -0.034 0.000 2.368 42 S HA -0.075 4.392 4.470 -0.004 0.000 0.225 42 S C 1.951 176.559 174.600 0.014 0.000 1.030 42 S CA 0.850 59.046 58.200 -0.007 0.000 0.999 42 S CB -0.165 63.039 63.200 0.008 0.000 0.844 42 S HN 0.193 nan 8.310 nan 0.000 0.459 43 L N 0.693 121.908 121.223 -0.013 0.000 2.093 43 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 43 L C 2.698 179.644 176.870 0.126 0.000 1.085 43 L CA 1.308 56.203 54.840 0.092 0.000 0.755 43 L CB -0.365 41.625 42.059 -0.115 0.000 0.904 43 L HN 0.267 nan 8.230 nan 0.000 0.435 44 K N -0.131 120.262 120.400 -0.011 0.000 2.026 44 K HA -0.126 4.191 4.320 -0.004 0.000 0.208 44 K C 2.133 178.721 176.600 -0.020 0.000 1.048 44 K CA 1.371 57.649 56.287 -0.016 0.000 0.929 44 K CB -0.501 31.969 32.500 -0.050 0.000 0.713 44 K HN 0.385 nan 8.250 nan 0.000 0.439 45 G N 1.018 109.802 108.800 -0.026 0.000 2.418 45 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.217 45 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.217 45 G C 1.428 176.282 174.900 -0.077 0.000 1.158 45 G CA 0.571 45.646 45.100 -0.042 0.000 0.771 45 G HN 0.201 nan 8.290 nan 0.000 0.545 46 R N 0.056 120.515 120.500 -0.069 0.000 2.081 46 R HA -0.023 4.315 4.340 -0.004 0.000 0.235 46 R C 2.906 178.915 176.300 -0.485 0.000 1.131 46 R CA 1.075 57.063 56.100 -0.187 0.000 0.960 46 R CB -0.592 29.683 30.300 -0.041 0.000 0.856 46 R HN 0.357 nan 8.270 nan 0.000 0.436 47 G N 0.912 109.434 108.800 -0.462 0.000 2.422 47 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.218 47 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.218 47 G C 1.255 175.986 174.900 -0.282 0.000 1.146 47 G CA 0.561 45.345 45.100 -0.527 0.000 0.769 47 G HN 0.290 nan 8.290 nan 0.000 0.547 48 N N 0.212 118.811 118.700 -0.168 0.000 2.142 48 N HA -0.110 4.627 4.740 -0.004 0.000 0.186 48 N C 2.211 177.645 175.510 -0.127 0.000 1.023 48 N CA 1.734 54.716 53.050 -0.113 0.000 0.852 48 N CB -0.214 38.228 38.487 -0.074 0.000 0.998 48 N HN 0.206 nan 8.380 nan 0.000 0.424 49 T N 1.820 116.285 114.554 -0.149 0.000 2.684 49 T HA -0.053 4.295 4.350 -0.004 0.000 0.267 49 T C 1.939 176.550 174.700 -0.148 0.000 1.036 49 T CA 0.898 62.919 62.100 -0.130 0.000 1.148 49 T CB -0.122 68.672 68.868 -0.122 0.000 0.863 49 T HN 0.210 nan 8.240 nan 0.000 0.436 50 L N 0.247 121.334 121.223 -0.227 0.000 2.492 50 L HA 0.231 4.568 4.340 -0.004 0.000 0.223 50 L C 1.851 178.624 176.870 -0.160 0.000 1.132 50 L CA 0.387 55.097 54.840 -0.217 0.000 0.850 50 L CB -0.583 41.268 42.059 -0.346 0.000 0.966 50 L HN 0.492 nan 8.230 nan 0.000 0.454 51 G N 1.137 109.848 108.800 -0.148 0.000 2.221 51 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.265 51 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.265 51 G C -0.081 174.773 174.900 -0.076 0.000 1.041 51 G CA -0.046 44.999 45.100 -0.092 0.000 0.807 51 G HN 0.249 nan 8.290 nan 0.000 0.502 52 L N 0.344 121.499 121.223 -0.113 0.000 2.322 52 L HA 0.456 4.793 4.340 -0.004 0.000 0.281 52 L C 0.108 177.024 176.870 0.077 0.000 1.014 52 L CA -1.043 53.789 54.840 -0.013 0.000 0.815 52 L CB 1.722 43.787 42.059 0.011 0.000 1.247 52 L HN 0.172 nan 8.230 nan 0.000 0.421 53 D N 2.680 123.141 120.400 0.102 0.000 2.351 53 D HA 0.143 4.781 4.640 -0.004 0.000 0.251 53 D C 1.084 177.482 176.300 0.164 0.000 1.137 53 D CA -0.123 53.938 54.000 0.102 0.000 0.879 53 D CB 1.550 42.383 40.800 0.055 0.000 1.181 53 D HN 0.451 nan 8.370 nan 0.000 0.448 54 I N 3.030 123.686 120.570 0.143 0.000 2.208 54 I HA -0.244 3.923 4.170 -0.004 0.000 0.245 54 I C 2.400 178.528 176.117 0.017 0.000 1.097 54 I CA 0.931 62.274 61.300 0.073 0.000 1.363 54 I CB -0.163 37.843 38.000 0.009 0.000 1.051 54 I HN 0.609 nan 8.210 nan 0.000 0.413 55 E N 0.519 120.734 120.200 0.026 0.000 2.058 55 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 55 E C 2.092 178.697 176.600 0.009 0.000 0.997 55 E CA 2.121 58.530 56.400 0.015 0.000 0.801 55 E CB 0.042 29.753 29.700 0.018 0.000 0.746 55 E HN 0.407 nan 8.360 nan 0.000 0.450 56 T N 0.451 115.019 114.554 0.022 0.000 2.737 56 T HA -0.098 4.249 4.350 -0.004 0.000 0.265 56 T C 1.848 176.557 174.700 0.015 0.000 1.038 56 T CA 1.277 63.387 62.100 0.017 0.000 1.144 56 T CB -0.318 68.567 68.868 0.029 0.000 0.866 56 T HN 0.340 nan 8.240 nan 0.000 0.434 57 A N 1.300 124.143 122.820 0.038 0.000 1.940 57 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 57 A C 2.525 180.081 177.584 -0.047 0.000 1.176 57 A CA 2.131 54.172 52.037 0.008 0.000 0.631 57 A CB -1.258 17.740 19.000 -0.004 0.000 0.814 57 A HN 0.488 nan 8.150 nan 0.000 0.446 58 T N 0.472 115.007 114.554 -0.032 0.000 2.746 58 T HA -0.093 4.254 4.350 -0.004 0.000 0.267 58 T C 1.783 176.491 174.700 0.014 0.000 1.039 58 T CA 1.512 63.636 62.100 0.041 0.000 1.142 58 T CB -0.371 68.522 68.868 0.042 0.000 0.866 58 T HN 0.390 nan 8.240 nan 0.000 0.444 59 L N 0.653 121.854 121.223 -0.037 0.000 2.093 59 L HA -0.051 4.286 4.340 -0.004 0.000 0.208 59 L C 2.619 179.418 176.870 -0.119 0.000 1.085 59 L CA 0.727 55.516 54.840 -0.084 0.000 0.755 59 L CB -0.575 41.451 42.059 -0.055 0.000 0.904 59 L HN 0.150 nan 8.230 nan 0.000 0.435 60 V N 0.005 119.872 119.914 -0.079 0.000 2.379 60 V HA -0.141 3.976 4.120 -0.004 0.000 0.245 60 V C 2.625 178.655 176.094 -0.107 0.000 1.044 60 V CA 1.838 64.091 62.300 -0.079 0.000 1.036 60 V CB -1.146 30.654 31.823 -0.038 0.000 0.664 60 V HN 0.544 nan 8.190 nan 0.000 0.453 61 G N -0.279 108.469 108.800 -0.087 0.000 2.450 61 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.220 61 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.220 61 G C 1.629 176.345 174.900 -0.307 0.000 1.130 61 G CA 1.123 46.190 45.100 -0.056 0.000 0.760 61 G HN 0.499 nan 8.290 nan 0.000 0.557 62 K N -0.287 119.679 120.400 -0.723 0.000 2.026 62 K HA -0.134 4.183 4.320 -0.004 0.000 0.208 62 K C 2.611 178.882 176.600 -0.548 0.000 1.048 62 K CA 1.306 56.787 56.287 -1.343 0.000 0.929 62 K CB -0.110 31.795 32.500 -0.991 0.000 0.713 62 K HN 0.151 nan 8.250 nan 0.000 0.439 63 Q N 0.662 120.287 119.800 -0.291 0.000 2.084 63 Q HA -0.135 4.202 4.340 -0.004 0.000 0.202 63 Q C 2.216 178.193 176.000 -0.038 0.000 0.978 63 Q CA 1.419 57.145 55.803 -0.127 0.000 0.844 63 Q CB -0.264 28.414 28.738 -0.100 0.000 0.898 63 Q HN 0.458 nan 8.270 nan 0.000 0.426 64 I N -0.138 120.404 120.570 -0.048 0.000 2.142 64 I HA -0.243 3.924 4.170 -0.004 0.000 0.240 64 I C 2.343 178.554 176.117 0.157 0.000 1.078 64 I CA 0.860 62.197 61.300 0.062 0.000 1.343 64 I CB -0.495 37.527 38.000 0.038 0.000 1.046 64 I HN -0.040 nan 8.210 nan 0.000 0.405 65 V N 0.800 120.759 119.914 0.075 0.000 2.287 65 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 65 V C 2.405 178.566 176.094 0.111 0.000 1.053 65 V CA 1.968 64.348 62.300 0.133 0.000 1.027 65 V CB -0.706 31.267 31.823 0.250 0.000 0.646 65 V HN 0.434 nan 8.190 nan 0.000 0.447 66 E N -1.305 118.926 120.200 0.053 0.000 2.118 66 E HA -0.298 4.049 4.350 -0.004 0.000 0.195 66 E C 1.937 178.603 176.600 0.110 0.000 0.992 66 E CA 1.766 58.203 56.400 0.061 0.000 0.804 66 E CB -0.238 29.473 29.700 0.019 0.000 0.741 66 E HN 0.795 nan 8.360 nan 0.000 0.458 67 W N 1.155 122.439 121.300 -0.027 0.000 2.388 67 W HA -0.145 4.513 4.660 -0.005 0.000 0.294 67 W C 1.743 178.261 176.519 -0.002 0.000 1.212 67 W CA 0.815 58.151 57.345 -0.015 0.000 1.271 67 W CB 0.040 29.488 29.460 -0.019 0.000 1.126 67 W HN -0.039 nan 8.180 nan 0.000 0.535 68 I N 0.643 121.273 120.570 0.100 0.000 2.202 68 I HA -0.249 3.918 4.170 -0.004 0.000 0.242 68 I C 2.137 178.173 176.117 -0.134 0.000 1.091 68 I CA 1.513 62.776 61.300 -0.062 0.000 1.368 68 I CB -1.474 36.589 38.000 0.104 0.000 1.058 68 I HN 0.076 nan 8.210 nan 0.000 0.410 69 L N 0.515 121.708 121.223 -0.050 0.000 2.554 69 L HA -0.056 4.281 4.340 -0.004 0.000 0.226 69 L C 1.446 178.272 176.870 -0.073 0.000 1.137 69 L CA 0.061 54.875 54.840 -0.043 0.000 0.863 69 L CB -0.529 41.539 42.059 0.014 0.000 0.985 69 L HN 0.301 nan 8.230 nan 0.000 0.451 70 K N 0.000 120.328 120.400 -0.120 0.000 2.780 70 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 70 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 70 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543