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 2inc_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.807 174.700 0.179 0.000 1.109 3 T CA 0.000 62.156 62.100 0.094 0.000 1.349 3 T CB 0.000 68.896 68.868 0.047 0.000 0.612 4 F N 6.939 126.878 119.950 -0.018 0.000 2.630 4 F HA 0.588 5.114 4.527 -0.001 0.000 0.325 4 F C -2.644 173.147 175.800 -0.016 0.000 1.184 4 F CA -1.700 56.288 58.000 -0.019 0.000 1.011 4 F CB 2.187 41.173 39.000 -0.025 0.000 1.268 4 F HN 0.202 nan 8.300 nan 0.000 0.480 5 P HA 0.435 nan 4.420 nan 0.000 0.286 5 P C -1.065 176.034 177.300 -0.335 0.000 1.269 5 P CA -0.053 62.861 63.100 -0.309 0.000 0.787 5 P CB 1.665 33.190 31.700 -0.292 0.000 0.920 6 I N 0.036 120.545 120.570 -0.101 0.000 3.108 6 I HA 0.635 4.805 4.170 -0.001 0.000 0.312 6 I C -0.461 175.636 176.117 -0.033 0.000 1.095 6 I CA -1.502 59.778 61.300 -0.034 0.000 1.000 6 I CB 1.492 39.548 38.000 0.094 0.000 1.229 6 I HN -0.019 nan 8.210 nan 0.000 0.454 7 M N 2.556 122.144 119.600 -0.020 0.000 2.149 7 M HA 0.383 4.862 4.480 -0.001 0.000 0.342 7 M C -0.282 176.014 176.300 -0.007 0.000 1.068 7 M CA -0.275 55.005 55.300 -0.034 0.000 0.991 7 M CB 0.873 33.436 32.600 -0.061 0.000 1.596 7 M HN 0.795 nan 8.290 nan 0.000 0.439 8 S N 3.197 118.900 115.700 0.005 0.000 2.422 8 S HA 0.369 4.838 4.470 -0.001 0.000 0.298 8 S C -0.333 174.288 174.600 0.035 0.000 1.118 8 S CA -0.510 57.725 58.200 0.057 0.000 1.083 8 S CB 0.179 63.453 63.200 0.123 0.000 0.971 8 S HN 0.634 nan 8.310 nan 0.000 0.478 9 N N 4.911 123.621 118.700 0.017 0.000 2.699 9 N HA 0.275 5.015 4.740 -0.001 0.000 0.232 9 N C -1.386 174.159 175.510 0.058 0.000 1.027 9 N CA -0.555 52.494 53.050 -0.003 0.000 0.920 9 N CB -0.116 38.315 38.487 -0.092 0.000 1.148 9 N HN 0.594 nan 8.380 nan 0.000 0.509 10 F N 1.498 121.440 119.950 -0.013 0.000 2.396 10 F HA 0.226 4.752 4.527 -0.001 0.000 0.343 10 F C 1.045 176.871 175.800 0.043 0.000 1.104 10 F CA -0.717 57.283 58.000 0.001 0.000 1.161 10 F CB 0.737 39.747 39.000 0.017 0.000 1.146 10 F HN 0.377 nan 8.300 nan 0.000 0.522 11 E N 5.084 125.182 120.200 -0.172 0.000 2.414 11 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 11 E C 0.428 177.256 176.600 0.379 0.000 1.000 11 E CA 0.213 56.671 56.400 0.096 0.000 0.914 11 E CB 0.358 30.097 29.700 0.065 0.000 0.948 11 E HN 0.835 nan 8.360 nan 0.000 0.444 12 R N 1.142 121.812 120.500 0.283 0.000 3.884 12 R HA -0.207 4.133 4.340 -0.001 0.000 0.464 12 R C 0.035 176.495 176.300 0.266 0.000 0.963 12 R CA 1.307 57.567 56.100 0.267 0.000 1.408 12 R CB -1.462 29.011 30.300 0.289 0.000 2.054 12 R HN 0.632 nan 8.270 nan 0.000 0.522 13 D N 0.034 120.618 120.400 0.307 0.000 2.384 13 D HA 0.093 4.733 4.640 -0.001 0.000 0.244 13 D C 0.914 177.372 176.300 0.262 0.000 1.251 13 D CA 0.180 54.344 54.000 0.274 0.000 0.961 13 D CB 0.358 41.299 40.800 0.236 0.000 1.116 13 D HN 0.112 nan 8.370 nan 0.000 0.484 14 F N -0.416 119.573 119.950 0.065 0.000 2.706 14 F HA 0.409 4.936 4.527 -0.001 0.000 0.308 14 F C -0.293 175.526 175.800 0.033 0.000 1.095 14 F CA -0.451 57.576 58.000 0.045 0.000 1.244 14 F CB 0.487 39.505 39.000 0.030 0.000 1.063 14 F HN 0.043 nan 8.300 nan 0.000 0.582 15 V N 2.465 121.931 119.914 -0.747 0.000 2.888 15 V HA 0.459 4.579 4.120 -0.001 0.000 0.309 15 V C -0.533 175.345 176.094 -0.360 0.000 1.114 15 V CA -1.268 60.543 62.300 -0.814 0.000 0.940 15 V CB 2.481 33.455 31.823 -1.415 0.000 1.021 15 V HN 0.180 nan 8.190 nan 0.000 0.426 16 I N 5.380 125.793 120.570 -0.261 0.000 2.428 16 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 16 I C -0.013 176.010 176.117 -0.156 0.000 1.019 16 I CA -0.187 61.013 61.300 -0.167 0.000 1.351 16 I CB 1.153 39.055 38.000 -0.162 0.000 1.412 16 I HN 0.615 nan 8.210 nan 0.000 0.513 17 Q N 4.226 123.960 119.800 -0.110 0.000 2.423 17 Q HA 0.488 4.827 4.340 -0.001 0.000 0.278 17 Q C -1.208 174.728 176.000 -0.106 0.000 1.097 17 Q CA -1.094 54.638 55.803 -0.119 0.000 0.809 17 Q CB 3.189 31.854 28.738 -0.122 0.000 1.391 17 Q HN 0.433 nan 8.270 nan 0.000 0.428 18 L N 1.707 122.852 121.223 -0.130 0.000 2.319 18 L HA 0.404 4.744 4.340 -0.001 0.000 0.280 18 L C -1.365 175.422 176.870 -0.139 0.000 1.099 18 L CA 0.045 54.815 54.840 -0.116 0.000 0.828 18 L CB 0.976 42.969 42.059 -0.110 0.000 1.150 18 L HN 0.413 nan 8.230 nan 0.000 0.442 19 V N 7.348 127.219 119.914 -0.071 0.000 2.488 19 V HA 0.415 4.535 4.120 -0.001 0.000 0.293 19 V C -2.248 173.852 176.094 0.011 0.000 1.027 19 V CA -1.208 61.082 62.300 -0.016 0.000 0.862 19 V CB 1.626 33.495 31.823 0.077 0.000 1.008 19 V HN 0.736 nan 8.190 nan 0.000 0.428 20 P HA 0.291 nan 4.420 nan 0.000 0.276 20 P C -0.425 176.908 177.300 0.055 0.000 1.235 20 P CA 0.230 63.341 63.100 0.019 0.000 0.772 20 P CB 1.603 33.306 31.700 0.006 0.000 0.871 21 V N 0.033 120.000 119.914 0.088 0.000 3.181 21 V HA 0.659 4.779 4.120 -0.001 0.000 0.314 21 V C -0.553 175.598 176.094 0.095 0.000 1.173 21 V CA -1.031 61.323 62.300 0.090 0.000 1.052 21 V CB 1.740 33.627 31.823 0.107 0.000 1.123 21 V HN 0.358 nan 8.190 nan 0.000 0.454 22 D N -0.447 119.987 120.400 0.056 0.000 2.198 22 D HA 0.496 5.136 4.640 -0.001 0.000 0.247 22 D C 1.287 177.585 176.300 -0.004 0.000 1.010 22 D CA 0.262 54.284 54.000 0.037 0.000 0.880 22 D CB 2.198 43.004 40.800 0.010 0.000 1.209 22 D HN 0.955 nan 8.370 nan 0.000 0.451 23 T N 0.016 114.551 114.554 -0.031 0.000 2.929 23 T HA -0.135 4.215 4.350 -0.001 0.000 0.271 23 T C 1.066 175.700 174.700 -0.111 0.000 1.085 23 T CA 0.844 62.865 62.100 -0.131 0.000 1.125 23 T CB -0.028 68.756 68.868 -0.139 0.000 0.874 23 T HN 0.356 nan 8.240 nan 0.000 0.494 24 E N 1.258 121.419 120.200 -0.065 0.000 2.478 24 E HA 0.112 4.461 4.350 -0.001 0.000 0.194 24 E C -0.023 176.548 176.600 -0.048 0.000 1.045 24 E CA 0.053 56.420 56.400 -0.055 0.000 0.868 24 E CB -0.206 29.472 29.700 -0.036 0.000 0.885 24 E HN 0.609 nan 8.360 nan 0.000 0.505 25 D N 1.717 122.090 120.400 -0.044 0.000 2.443 25 D HA 0.029 4.669 4.640 -0.001 0.000 0.239 25 D C 0.237 176.509 176.300 -0.046 0.000 1.136 25 D CA 0.500 54.481 54.000 -0.032 0.000 0.879 25 D CB 0.750 41.541 40.800 -0.014 0.000 1.195 25 D HN -0.185 nan 8.370 nan 0.000 0.443 26 T N 2.557 117.093 114.554 -0.030 0.000 2.828 26 T HA 0.023 4.372 4.350 -0.001 0.000 0.290 26 T C 1.919 176.608 174.700 -0.019 0.000 1.019 26 T CA -0.706 61.377 62.100 -0.028 0.000 1.031 26 T CB 0.581 69.442 68.868 -0.011 0.000 1.001 26 T HN 0.204 nan 8.240 nan 0.000 0.531 27 M N 1.196 120.787 119.600 -0.014 0.000 2.144 27 M HA -0.123 4.357 4.480 -0.001 0.000 0.260 27 M C 1.705 178.022 176.300 0.028 0.000 1.067 27 M CA 1.592 56.902 55.300 0.016 0.000 1.095 27 M CB -1.187 31.447 32.600 0.058 0.000 1.365 27 M HN 0.542 nan 8.290 nan 0.000 0.406 28 D N 0.347 120.761 120.400 0.024 0.000 2.123 28 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 28 D C 2.131 178.451 176.300 0.033 0.000 0.992 28 D CA 1.268 55.285 54.000 0.028 0.000 0.833 28 D CB -0.211 40.603 40.800 0.024 0.000 0.954 28 D HN 0.514 nan 8.370 nan 0.000 0.455 29 Q N -0.249 119.565 119.800 0.024 0.000 2.245 29 Q HA -0.010 4.329 4.340 -0.001 0.000 0.201 29 Q C 2.299 178.321 176.000 0.037 0.000 0.955 29 Q CA 0.267 56.086 55.803 0.025 0.000 0.870 29 Q CB 0.336 29.081 28.738 0.011 0.000 0.945 29 Q HN 0.121 nan 8.270 nan 0.000 0.461 30 V N 0.945 120.881 119.914 0.038 0.000 2.295 30 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 30 V C 2.269 178.416 176.094 0.088 0.000 1.049 30 V CA 1.934 64.269 62.300 0.059 0.000 1.024 30 V CB -0.916 30.937 31.823 0.050 0.000 0.648 30 V HN 0.412 nan 8.190 nan 0.000 0.447 31 A N 0.030 122.898 122.820 0.080 0.000 1.940 31 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 31 A C 2.166 179.845 177.584 0.157 0.000 1.176 31 A CA 2.202 54.302 52.037 0.105 0.000 0.631 31 A CB -0.545 18.480 19.000 0.041 0.000 0.814 31 A HN 0.626 nan 8.150 nan 0.000 0.446 32 E N 0.320 120.586 120.200 0.110 0.000 2.038 32 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 32 E C 1.918 178.586 176.600 0.113 0.000 1.000 32 E CA 2.133 58.596 56.400 0.105 0.000 0.803 32 E CB -0.283 29.456 29.700 0.066 0.000 0.750 32 E HN 0.595 nan 8.360 nan 0.000 0.448 33 K N -0.529 119.927 120.400 0.093 0.000 2.063 33 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 33 K C 2.373 179.082 176.600 0.182 0.000 1.048 33 K CA 1.511 57.851 56.287 0.089 0.000 0.928 33 K CB -0.354 32.188 32.500 0.071 0.000 0.713 33 K HN 0.269 nan 8.250 nan 0.000 0.442 34 C N 0.358 119.788 119.300 0.217 0.000 2.436 34 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 34 C C 2.862 177.964 174.990 0.187 0.000 1.241 34 C CA 0.828 60.018 59.018 0.286 0.000 1.721 34 C CB -1.002 26.948 27.740 0.349 0.000 2.043 34 C HN 0.572 nan 8.230 nan 0.000 0.472 35 A N -0.521 122.411 122.820 0.187 0.000 1.958 35 A HA -0.303 4.017 4.320 -0.001 0.000 0.221 35 A C 1.978 179.456 177.584 -0.177 0.000 1.178 35 A CA 2.105 54.081 52.037 -0.101 0.000 0.642 35 A CB -1.152 17.924 19.000 0.127 0.000 0.816 35 A HN 0.736 nan 8.150 nan 0.000 0.453 36 Y N -0.085 120.105 120.300 -0.184 0.000 2.298 36 Y HA -0.255 4.294 4.550 -0.001 0.000 0.287 36 Y C 2.090 177.755 175.900 -0.392 0.000 1.164 36 Y CA 2.300 60.227 58.100 -0.289 0.000 1.229 36 Y CB -0.121 38.127 38.460 -0.352 0.000 0.977 36 Y HN 0.523 nan 8.280 nan 0.000 0.538 37 H N -1.724 117.308 119.070 -0.063 0.000 2.551 37 H HA 0.297 4.853 4.556 -0.001 0.000 0.271 37 H C 1.177 176.382 175.328 -0.204 0.000 0.984 37 H CA 0.799 56.786 56.048 -0.102 0.000 1.164 37 H CB 0.681 30.457 29.762 0.022 0.000 1.437 37 H HN 0.320 nan 8.280 nan 0.000 0.550 38 S N -0.478 115.046 115.700 -0.293 0.000 3.448 38 S HA 0.145 4.614 4.470 -0.001 0.000 0.254 38 S C 0.603 174.985 174.600 -0.363 0.000 1.102 38 S CA -0.344 57.627 58.200 -0.383 0.000 0.797 38 S CB 1.229 63.977 63.200 -0.753 0.000 0.891 38 S HN 0.004 nan 8.310 nan 0.000 0.474 39 I N 4.271 124.572 120.570 -0.449 0.000 2.683 39 I HA 0.123 4.292 4.170 -0.001 0.000 0.286 39 I C 0.466 176.486 176.117 -0.161 0.000 1.175 39 I CA 0.625 61.804 61.300 -0.202 0.000 1.429 39 I CB -0.433 37.519 38.000 -0.081 0.000 1.371 39 I HN 0.403 nan 8.210 nan 0.000 0.569 40 N N 3.994 122.627 118.700 -0.112 0.000 2.828 40 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 40 N C 1.111 176.537 175.510 -0.141 0.000 1.044 40 N CA 1.127 54.108 53.050 -0.115 0.000 0.851 40 N CB -0.533 37.896 38.487 -0.096 0.000 1.136 40 N HN 0.661 nan 8.380 nan 0.000 0.572 41 R N 0.365 120.774 120.500 -0.151 0.000 2.038 41 R HA 0.238 4.578 4.340 -0.001 0.000 0.214 41 R C 1.434 177.677 176.300 -0.096 0.000 1.249 41 R CA 0.737 56.763 56.100 -0.122 0.000 1.025 41 R CB 0.135 30.362 30.300 -0.121 0.000 0.911 41 R HN 0.103 nan 8.270 nan 0.000 0.456 42 R N -0.203 120.246 120.500 -0.085 0.000 2.509 42 R HA 0.295 4.635 4.340 -0.001 0.000 0.297 42 R C -0.678 175.576 176.300 -0.077 0.000 0.951 42 R CA -0.042 56.018 56.100 -0.068 0.000 1.103 42 R CB 1.734 32.056 30.300 0.036 0.000 1.283 42 R HN -0.039 nan 8.270 nan 0.000 0.534 43 V N 0.991 120.850 119.914 -0.091 0.000 2.709 43 V HA 0.261 4.381 4.120 -0.001 0.000 0.308 43 V C -0.629 175.427 176.094 -0.064 0.000 1.062 43 V CA -1.146 61.149 62.300 -0.009 0.000 0.901 43 V CB 1.957 33.892 31.823 0.188 0.000 1.003 43 V HN 0.177 nan 8.190 nan 0.000 0.425 44 H N 3.538 122.640 119.070 0.053 0.000 2.652 44 H HA 0.358 4.914 4.556 -0.001 0.000 0.349 44 H C -2.270 173.084 175.328 0.045 0.000 1.099 44 H CA -1.130 54.931 56.048 0.022 0.000 1.417 44 H CB 0.382 30.135 29.762 -0.014 0.000 1.457 44 H HN 0.442 nan 8.280 nan 0.000 0.568 45 P HA -0.030 nan 4.420 nan 0.000 0.267 45 P C -0.734 176.608 177.300 0.070 0.000 1.201 45 P CA 0.167 63.364 63.100 0.162 0.000 0.775 45 P CB 0.508 32.279 31.700 0.118 0.000 0.854 46 Q N 2.191 122.042 119.800 0.086 0.000 3.090 46 Q HA 0.199 4.538 4.340 -0.001 0.000 0.241 46 Q C -1.969 174.086 176.000 0.091 0.000 0.958 46 Q CA -1.346 54.438 55.803 -0.032 0.000 0.715 46 Q CB 1.318 29.852 28.738 -0.339 0.000 1.298 46 Q HN 0.339 nan 8.270 nan 0.000 0.468 47 P HA -0.045 nan 4.420 nan 0.000 0.245 47 P C 0.524 177.863 177.300 0.064 0.000 1.212 47 P CA 0.536 63.684 63.100 0.082 0.000 0.774 47 P CB 0.463 32.200 31.700 0.061 0.000 0.999 48 E N -0.141 120.087 120.200 0.046 0.000 2.511 48 E HA 0.030 4.379 4.350 -0.001 0.000 0.196 48 E C 0.393 177.031 176.600 0.063 0.000 1.066 48 E CA 0.706 57.130 56.400 0.040 0.000 0.871 48 E CB 0.199 29.909 29.700 0.016 0.000 0.863 48 E HN 0.330 nan 8.360 nan 0.000 0.520 49 K N 0.336 120.800 120.400 0.107 0.000 2.400 49 K HA 0.510 4.829 4.320 -0.001 0.000 0.246 49 K C -0.224 176.476 176.600 0.167 0.000 0.995 49 K CA -0.848 55.533 56.287 0.157 0.000 0.840 49 K CB 2.232 34.884 32.500 0.254 0.000 1.293 49 K HN -0.115 nan 8.250 nan 0.000 0.445 50 I N 2.084 122.735 120.570 0.135 0.000 2.433 50 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 50 I C -0.266 175.875 176.117 0.039 0.000 1.001 50 I CA -0.879 60.472 61.300 0.086 0.000 1.119 50 I CB 1.398 39.431 38.000 0.055 0.000 1.289 50 I HN 0.229 nan 8.210 nan 0.000 0.438 51 L N 6.745 127.961 121.223 -0.012 0.000 2.361 51 L HA 0.361 4.700 4.340 -0.001 0.000 0.278 51 L C 0.085 176.893 176.870 -0.103 0.000 1.113 51 L CA -0.447 54.303 54.840 -0.150 0.000 0.849 51 L CB -0.025 41.949 42.059 -0.141 0.000 1.155 51 L HN 0.477 nan 8.230 nan 0.000 0.452 52 R N 2.537 122.954 120.500 -0.137 0.000 2.758 52 R HA 0.654 4.993 4.340 -0.001 0.000 0.265 52 R C -0.827 175.427 176.300 -0.077 0.000 1.016 52 R CA -0.932 55.125 56.100 -0.072 0.000 1.040 52 R CB 2.099 32.368 30.300 -0.053 0.000 1.152 52 R HN 0.261 nan 8.270 nan 0.000 0.503 53 V N 2.964 122.885 119.914 0.011 0.000 2.384 53 V HA 0.499 4.619 4.120 -0.001 0.000 0.287 53 V C 0.046 176.177 176.094 0.061 0.000 1.020 53 V CA -0.825 61.521 62.300 0.077 0.000 0.850 53 V CB 1.349 33.289 31.823 0.194 0.000 0.987 53 V HN 0.689 nan 8.190 nan 0.000 0.436 54 R N 3.332 123.815 120.500 -0.028 0.000 2.750 54 R HA 0.682 5.022 4.340 -0.001 0.000 0.281 54 R C -0.313 175.937 176.300 -0.083 0.000 0.972 54 R CA -0.995 54.986 56.100 -0.198 0.000 0.912 54 R CB 1.970 32.145 30.300 -0.209 0.000 1.187 54 R HN 0.571 nan 8.270 nan 0.000 0.464 55 R N 2.275 122.649 120.500 -0.210 0.000 2.421 55 R HA -0.056 4.284 4.340 -0.001 0.000 0.305 55 R C 0.687 176.999 176.300 0.020 0.000 1.039 55 R CA 0.084 56.202 56.100 0.030 0.000 1.003 55 R CB 0.290 30.603 30.300 0.022 0.000 0.959 55 R HN 0.849 nan 8.270 nan 0.000 0.427 56 H N 3.659 122.735 119.070 0.009 0.000 2.352 56 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 56 H C 1.253 176.574 175.328 -0.012 0.000 1.097 56 H CA 2.404 58.448 56.048 -0.007 0.000 1.311 56 H CB 0.421 30.186 29.762 0.006 0.000 1.377 56 H HN 0.800 nan 8.280 nan 0.000 0.504 57 E N 0.035 120.245 120.200 0.016 0.000 2.077 57 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 57 E C 1.202 177.750 176.600 -0.085 0.000 0.989 57 E CA 1.795 58.179 56.400 -0.026 0.000 0.800 57 E CB 0.140 29.866 29.700 0.043 0.000 0.746 57 E HN 0.700 nan 8.360 nan 0.000 0.452 58 D N -2.808 117.543 120.400 -0.081 0.000 2.514 58 D HA 0.112 4.752 4.640 -0.001 0.000 0.225 58 D C 1.115 177.347 176.300 -0.114 0.000 1.159 58 D CA 0.682 54.632 54.000 -0.084 0.000 0.823 58 D CB 0.543 41.312 40.800 -0.051 0.000 1.097 58 D HN 0.266 nan 8.370 nan 0.000 0.519 59 G N 0.262 108.976 108.800 -0.144 0.000 2.157 59 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.248 59 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.248 59 G C 0.295 175.079 174.900 -0.192 0.000 0.979 59 G CA 0.260 45.266 45.100 -0.156 0.000 0.650 59 G HN 0.399 nan 8.290 nan 0.000 0.529 60 T N 1.328 115.735 114.554 -0.245 0.000 2.829 60 T HA 0.365 4.715 4.350 -0.001 0.000 0.293 60 T C 0.383 174.742 174.700 -0.569 0.000 0.970 60 T CA 0.154 62.045 62.100 -0.348 0.000 1.168 60 T CB 1.200 69.853 68.868 -0.358 0.000 0.911 60 T HN 0.504 nan 8.240 nan 0.000 0.535 61 L N 5.767 126.750 121.223 -0.400 0.000 2.290 61 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 61 L C -0.941 175.720 176.870 -0.348 0.000 1.078 61 L CA -0.297 54.335 54.840 -0.346 0.000 0.815 61 L CB -0.224 41.739 42.059 -0.160 0.000 1.162 61 L HN 0.411 nan 8.230 nan 0.000 0.435 62 F N 5.918 125.858 119.950 -0.017 0.000 2.394 62 F HA 0.553 5.080 4.527 -0.001 0.000 0.340 62 F C -1.725 174.066 175.800 -0.016 0.000 1.105 62 F CA -2.516 55.475 58.000 -0.015 0.000 1.124 62 F CB 0.134 39.125 39.000 -0.014 0.000 1.145 62 F HN 0.453 nan 8.300 nan 0.000 0.505 63 P HA 0.228 nan 4.420 nan 0.000 0.272 63 P C 0.509 177.857 177.300 0.080 0.000 1.230 63 P CA -0.333 62.822 63.100 0.091 0.000 0.788 63 P CB 0.729 32.468 31.700 0.065 0.000 0.949 64 R N 1.335 121.865 120.500 0.050 0.000 2.117 64 R HA -0.113 4.226 4.340 -0.001 0.000 0.243 64 R C 2.079 178.395 176.300 0.027 0.000 1.143 64 R CA 1.931 58.054 56.100 0.038 0.000 0.968 64 R CB -1.014 29.303 30.300 0.028 0.000 0.863 64 R HN 0.633 nan 8.270 nan 0.000 0.444 65 G N 0.696 109.509 108.800 0.021 0.000 2.744 65 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.211 65 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.211 65 G C 0.573 175.468 174.900 -0.007 0.000 1.146 65 G CA -0.390 44.714 45.100 0.006 0.000 0.787 65 G HN 0.187 nan 8.290 nan 0.000 0.534 66 M N 1.888 121.486 119.600 -0.003 0.000 2.248 66 M HA 0.317 4.796 4.480 -0.001 0.000 0.343 66 M C 0.188 176.442 176.300 -0.076 0.000 1.243 66 M CA 0.104 55.384 55.300 -0.033 0.000 1.025 66 M CB 0.289 32.882 32.600 -0.011 0.000 1.759 66 M HN 0.195 nan 8.290 nan 0.000 0.452 67 I N 3.141 123.651 120.570 -0.099 0.000 2.577 67 I HA 0.390 4.559 4.170 -0.001 0.000 0.305 67 I C 0.522 176.527 176.117 -0.187 0.000 0.986 67 I CA -1.179 60.050 61.300 -0.117 0.000 1.189 67 I CB 1.487 39.434 38.000 -0.088 0.000 1.355 67 I HN 0.686 nan 8.210 nan 0.000 0.476 68 V N 3.193 122.989 119.914 -0.197 0.000 2.282 68 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 68 V C 2.541 178.433 176.094 -0.338 0.000 1.057 68 V CA 2.528 64.659 62.300 -0.282 0.000 1.032 68 V CB -0.796 30.877 31.823 -0.250 0.000 0.645 68 V HN 1.041 nan 8.190 nan 0.000 0.447 69 S N -0.551 114.987 115.700 -0.269 0.000 2.413 69 S HA -0.246 4.224 4.470 -0.001 0.000 0.237 69 S C 1.448 175.928 174.600 -0.201 0.000 1.044 69 S CA 1.891 59.950 58.200 -0.234 0.000 1.024 69 S CB -0.374 62.733 63.200 -0.154 0.000 0.829 69 S HN 0.690 nan 8.310 nan 0.000 0.475 70 D N -0.407 119.879 120.400 -0.190 0.000 2.369 70 D HA 0.330 4.970 4.640 -0.001 0.000 0.211 70 D C 1.382 177.574 176.300 -0.180 0.000 1.077 70 D CA 0.468 54.379 54.000 -0.149 0.000 0.842 70 D CB 0.200 40.934 40.800 -0.110 0.000 0.947 70 D HN 0.407 nan 8.370 nan 0.000 0.509 71 A N 0.317 122.969 122.820 -0.281 0.000 2.132 71 A HA 0.386 4.706 4.320 -0.001 0.000 0.213 71 A C 1.702 179.157 177.584 -0.215 0.000 1.154 71 A CA 0.858 52.652 52.037 -0.404 0.000 0.753 71 A CB -0.194 18.356 19.000 -0.750 0.000 0.826 71 A HN 0.196 nan 8.150 nan 0.000 0.469 72 G N -0.426 108.282 108.800 -0.153 0.000 2.272 72 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.280 72 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.280 72 G C -0.103 174.795 174.900 -0.005 0.000 1.067 72 G CA 0.335 45.401 45.100 -0.055 0.000 0.902 72 G HN 0.454 nan 8.290 nan 0.000 0.500 73 L N -0.468 120.732 121.223 -0.038 0.000 2.350 73 L HA 0.517 4.857 4.340 -0.001 0.000 0.275 73 L C 1.300 178.310 176.870 0.233 0.000 1.099 73 L CA -0.909 53.996 54.840 0.108 0.000 0.808 73 L CB 0.854 42.999 42.059 0.142 0.000 1.149 73 L HN 0.180 nan 8.230 nan 0.000 0.442 74 R N 2.539 123.171 120.500 0.219 0.000 2.441 74 R HA 0.263 4.603 4.340 -0.001 0.000 0.284 74 R C -2.311 174.109 176.300 0.200 0.000 1.070 74 R CA -1.705 54.513 56.100 0.198 0.000 1.047 74 R CB 0.134 30.494 30.300 0.100 0.000 1.016 74 R HN 0.308 nan 8.270 nan 0.000 0.477 75 P HA -0.103 nan 4.420 nan 0.000 0.261 75 P C -0.127 177.021 177.300 -0.255 0.000 1.173 75 P CA 0.940 63.800 63.100 -0.400 0.000 0.760 75 P CB 0.575 32.111 31.700 -0.274 0.000 0.783 76 T N -0.447 113.905 114.554 -0.335 0.000 5.979 76 T HA -0.198 4.151 4.350 -0.001 0.000 0.273 76 T C 0.403 175.063 174.700 -0.066 0.000 2.195 76 T CA 1.076 63.071 62.100 -0.175 0.000 3.693 76 T CB -1.609 67.173 68.868 -0.144 0.000 0.944 76 T HN 0.622 nan 8.240 nan 0.000 1.117 77 E N 1.948 122.146 120.200 -0.004 0.000 2.534 77 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 77 E C 0.052 176.689 176.600 0.062 0.000 0.981 77 E CA 0.942 57.384 56.400 0.070 0.000 0.948 77 E CB 0.505 30.296 29.700 0.152 0.000 0.934 77 E HN 0.294 nan 8.360 nan 0.000 0.459 78 T N 5.158 119.750 114.554 0.065 0.000 2.806 78 T HA 0.418 4.767 4.350 -0.001 0.000 0.290 78 T C -0.340 174.430 174.700 0.118 0.000 0.966 78 T CA -0.441 61.684 62.100 0.041 0.000 1.060 78 T CB 0.239 69.074 68.868 -0.055 0.000 0.927 78 T HN 0.315 nan 8.240 nan 0.000 0.485 79 L N 3.251 124.532 121.223 0.097 0.000 2.356 79 L HA 0.436 4.776 4.340 -0.001 0.000 0.277 79 L C -0.348 176.570 176.870 0.081 0.000 0.996 79 L CA -1.192 53.727 54.840 0.132 0.000 0.822 79 L CB 1.762 43.912 42.059 0.151 0.000 1.256 79 L HN 0.496 nan 8.230 nan 0.000 0.413 80 D N 3.593 124.044 120.400 0.085 0.000 2.350 80 D HA 0.380 5.019 4.640 -0.001 0.000 0.249 80 D C -0.375 175.877 176.300 -0.081 0.000 1.119 80 D CA 0.163 54.175 54.000 0.020 0.000 0.886 80 D CB 1.999 42.825 40.800 0.042 0.000 1.195 80 D HN 0.127 nan 8.370 nan 0.000 0.437 81 I N 3.270 123.705 120.570 -0.226 0.000 2.390 81 I HA 0.281 4.451 4.170 -0.001 0.000 0.283 81 I C 0.201 175.909 176.117 -0.682 0.000 1.016 81 I CA -0.603 60.430 61.300 -0.444 0.000 1.151 81 I CB 0.867 38.534 38.000 -0.555 0.000 1.293 81 I HN 0.210 nan 8.210 nan 0.000 0.458 82 I N 0.913 121.197 120.570 -0.476 0.000 2.603 82 I HA 0.616 4.785 4.170 -0.001 0.000 0.300 82 I C -0.988 174.880 176.117 -0.415 0.000 1.017 82 I CA -0.790 60.278 61.300 -0.387 0.000 1.098 82 I CB 1.709 39.618 38.000 -0.151 0.000 1.279 82 I HN 0.117 nan 8.210 nan 0.000 0.437 83 F N 5.113 125.001 119.950 -0.104 0.000 2.471 83 F HA 0.518 5.045 4.527 -0.000 0.000 0.365 83 F C 0.391 176.176 175.800 -0.024 0.000 1.095 83 F CA 0.142 58.118 58.000 -0.039 0.000 1.174 83 F CB 0.782 39.782 39.000 0.001 0.000 1.105 83 F HN 0.376 nan 8.300 nan 0.000 0.535 84 M N 2.311 121.985 119.600 0.124 0.000 2.719 84 M HA 0.385 4.865 4.480 -0.001 0.000 0.291 84 M C -1.230 175.117 176.300 0.079 0.000 1.264 84 M CA -0.912 54.437 55.300 0.080 0.000 0.811 84 M CB 2.497 35.114 32.600 0.029 0.000 1.756 84 M HN 0.517 nan 8.290 nan 0.000 0.464 85 D N 0.000 120.432 120.400 0.054 0.000 6.856 85 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 85 D CA 0.000 54.027 54.000 0.046 0.000 0.868 85 D CB 0.000 40.824 40.800 0.039 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683