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 2occ_1_I DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.001 0.000 0.000 1 S CB 0.000 63.201 63.200 0.001 0.000 0.000 2 T N 0.492 115.047 114.554 0.002 0.000 3.032 2 T HA 0.670 5.020 4.350 -0.000 0.000 0.312 2 T C -1.156 173.546 174.700 0.002 0.000 1.078 2 T CA -0.032 62.070 62.100 0.002 0.000 1.028 2 T CB 1.054 69.923 68.868 0.002 0.000 1.091 2 T HN 1.055 nan 8.240 nan 0.000 0.457 3 A N 5.608 128.429 122.820 0.002 0.000 2.409 3 A HA 0.594 4.914 4.320 -0.000 0.000 0.267 3 A C 0.225 177.811 177.584 0.003 0.000 1.127 3 A CA -0.495 51.544 52.037 0.002 0.000 0.795 3 A CB -0.021 18.981 19.000 0.002 0.000 1.061 3 A HN 0.739 nan 8.150 nan 0.000 0.502 4 L N 1.858 123.083 121.223 0.003 0.000 2.417 4 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 4 L C 1.115 177.987 176.870 0.004 0.000 1.158 4 L CA 0.343 55.185 54.840 0.003 0.000 0.819 4 L CB 0.381 42.442 42.059 0.003 0.000 1.112 4 L HN 0.845 nan 8.230 nan 0.000 0.458 5 A N 3.866 126.689 122.820 0.004 0.000 2.332 5 A HA 0.192 4.512 4.320 -0.000 0.000 0.258 5 A C 0.409 177.996 177.584 0.005 0.000 1.087 5 A CA -0.440 51.600 52.037 0.005 0.000 0.802 5 A CB 0.153 19.156 19.000 0.006 0.000 1.042 5 A HN 0.717 nan 8.150 nan 0.000 0.489 6 K N 1.905 122.308 120.400 0.005 0.000 2.383 6 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 6 K C -1.913 174.690 176.600 0.006 0.000 1.051 6 K CA -1.021 55.269 56.287 0.005 0.000 0.974 6 K CB 0.281 32.784 32.500 0.005 0.000 0.968 6 K HN 0.645 nan 8.250 nan 0.000 0.475 7 P HA 0.104 nan 4.420 nan 0.000 0.284 7 P C -0.970 176.335 177.300 0.009 0.000 1.292 7 P CA -0.658 62.447 63.100 0.008 0.000 0.800 7 P CB 0.666 32.371 31.700 0.007 0.000 1.188 8 Q N 0.362 120.169 119.800 0.011 0.000 2.296 8 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 8 Q C 0.345 176.350 176.000 0.009 0.000 0.981 8 Q CA 0.418 56.228 55.803 0.012 0.000 0.905 8 Q CB 1.187 29.935 28.738 0.017 0.000 1.186 8 Q HN 0.449 nan 8.270 nan 0.000 0.399 9 M N 2.330 121.935 119.600 0.008 0.000 2.279 9 M HA 0.196 4.676 4.480 -0.000 0.000 0.299 9 M C 0.019 176.323 176.300 0.006 0.000 0.970 9 M CA 0.285 55.588 55.300 0.006 0.000 1.065 9 M CB 0.878 33.480 32.600 0.004 0.000 1.669 9 M HN 0.220 nan 8.290 nan 0.000 0.582 10 R N 0.259 120.764 120.500 0.008 0.000 2.664 10 R HA 0.621 4.961 4.340 -0.000 0.000 0.286 10 R C 0.597 176.903 176.300 0.010 0.000 0.967 10 R CA -0.379 55.725 56.100 0.008 0.000 0.933 10 R CB 0.978 31.282 30.300 0.007 0.000 1.146 10 R HN 0.233 nan 8.270 nan 0.000 0.468 11 G N 1.663 110.469 108.800 0.010 0.000 2.295 11 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 11 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 11 G C 0.454 175.363 174.900 0.015 0.000 1.055 11 G CA 0.195 45.302 45.100 0.013 0.000 0.922 11 G HN 0.581 nan 8.290 nan 0.000 0.503 12 L N -1.415 119.813 121.223 0.009 0.000 2.217 12 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 12 L C 2.736 179.607 176.870 0.002 0.000 1.107 12 L CA 1.067 55.912 54.840 0.007 0.000 0.783 12 L CB -0.326 41.733 42.059 -0.000 0.000 0.919 12 L HN 0.394 nan 8.230 nan 0.000 0.442 13 L N 0.031 121.252 121.223 -0.002 0.000 2.095 13 L HA 0.018 4.358 4.340 -0.000 0.000 0.204 13 L C 2.639 179.512 176.870 0.004 0.000 1.080 13 L CA 1.740 56.574 54.840 -0.010 0.000 0.759 13 L CB -0.560 41.492 42.059 -0.013 0.000 0.914 13 L HN 0.105 nan 8.230 nan 0.000 0.439 14 A N -0.187 122.642 122.820 0.015 0.000 1.902 14 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 14 A C 2.517 180.131 177.584 0.050 0.000 1.181 14 A CA 1.842 53.897 52.037 0.029 0.000 0.623 14 A CB -0.685 18.331 19.000 0.026 0.000 0.818 14 A HN 0.509 nan 8.150 nan 0.000 0.443 15 R N -0.425 120.104 120.500 0.050 0.000 2.081 15 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 15 R C 2.398 178.765 176.300 0.112 0.000 1.131 15 R CA 1.743 57.890 56.100 0.077 0.000 0.960 15 R CB -0.320 30.018 30.300 0.063 0.000 0.856 15 R HN 0.528 nan 8.270 nan 0.000 0.436 16 R N 0.268 120.806 120.500 0.063 0.000 2.092 16 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 16 R C 2.278 178.635 176.300 0.094 0.000 1.119 16 R CA 1.324 57.449 56.100 0.041 0.000 0.970 16 R CB -0.265 29.988 30.300 -0.078 0.000 0.864 16 R HN 0.290 nan 8.270 nan 0.000 0.440 17 L N 0.969 122.236 121.223 0.073 0.000 2.005 17 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 17 L C 2.155 179.135 176.870 0.182 0.000 1.072 17 L CA 1.716 56.615 54.840 0.098 0.000 0.744 17 L CB -0.441 41.654 42.059 0.059 0.000 0.895 17 L HN -0.011 nan 8.230 nan 0.000 0.433 18 R N -1.028 119.568 120.500 0.160 0.000 2.133 18 R HA -0.238 4.102 4.340 -0.000 0.000 0.247 18 R C 1.998 178.428 176.300 0.218 0.000 1.151 18 R CA 2.008 58.200 56.100 0.153 0.000 0.971 18 R CB -1.208 29.157 30.300 0.109 0.000 0.866 18 R HN 0.493 nan 8.270 nan 0.000 0.447 19 F N 0.285 120.303 119.950 0.114 0.000 2.022 19 F HA -0.138 4.389 4.527 -0.000 0.000 0.293 19 F C 2.027 177.882 175.800 0.091 0.000 1.142 19 F CA 1.807 59.865 58.000 0.097 0.000 1.177 19 F CB -0.940 38.142 39.000 0.136 0.000 0.982 19 F HN 0.073 nan 8.300 nan 0.000 0.473 20 H N -0.330 119.067 119.070 0.545 0.000 2.422 20 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 20 H C 2.067 177.532 175.328 0.227 0.000 1.098 20 H CA 1.603 57.861 56.048 0.350 0.000 1.315 20 H CB -0.658 29.174 29.762 0.115 0.000 1.382 20 H HN 0.278 nan 8.280 nan 0.000 0.523 21 I N -0.102 120.655 120.570 0.312 0.000 2.423 21 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 21 I C 1.931 178.247 176.117 0.332 0.000 1.151 21 I CA 0.798 62.260 61.300 0.269 0.000 1.421 21 I CB -0.238 37.906 38.000 0.240 0.000 1.079 21 I HN 0.061 nan 8.210 nan 0.000 0.431 22 V N 0.165 120.216 119.914 0.227 0.000 2.283 22 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 22 V C 2.529 178.724 176.094 0.168 0.000 1.039 22 V CA 1.814 64.212 62.300 0.162 0.000 1.016 22 V CB -1.505 30.318 31.823 -0.000 0.000 0.650 22 V HN 0.511 nan 8.190 nan 0.000 0.449 23 G N -0.419 108.459 108.800 0.130 0.000 2.462 23 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 23 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 23 G C 1.691 176.639 174.900 0.080 0.000 1.121 23 G CA 1.112 46.271 45.100 0.099 0.000 0.758 23 G HN 0.601 nan 8.290 nan 0.000 0.559 24 A N 0.356 123.233 122.820 0.095 0.000 1.898 24 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 24 A C 2.111 179.619 177.584 -0.127 0.000 1.181 24 A CA 1.081 53.095 52.037 -0.039 0.000 0.620 24 A CB -0.457 18.498 19.000 -0.075 0.000 0.819 24 A HN 0.285 nan 8.150 nan 0.000 0.442 25 F N -0.545 119.402 119.950 -0.005 0.000 2.186 25 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 25 F C 2.523 178.318 175.800 -0.008 0.000 1.090 25 F CA 1.232 59.226 58.000 -0.009 0.000 1.307 25 F CB -0.257 38.742 39.000 -0.000 0.000 1.019 25 F HN 0.090 nan 8.300 nan 0.000 0.489 26 M N -0.289 119.407 119.600 0.160 0.000 2.059 26 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 26 M C 2.429 178.760 176.300 0.051 0.000 1.072 26 M CA 1.356 56.715 55.300 0.099 0.000 1.117 26 M CB -1.512 31.130 32.600 0.071 0.000 1.320 26 M HN -0.029 nan 8.290 nan 0.000 0.408 27 V N 0.795 120.700 119.914 -0.015 0.000 2.332 27 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 27 V C 2.634 178.586 176.094 -0.237 0.000 1.055 27 V CA 2.141 64.375 62.300 -0.110 0.000 1.038 27 V CB -1.392 30.322 31.823 -0.183 0.000 0.651 27 V HN 0.627 nan 8.190 nan 0.000 0.450 28 S N -0.213 115.352 115.700 -0.225 0.000 2.387 28 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 28 S C 1.932 176.523 174.600 -0.016 0.000 1.026 28 S CA 1.158 59.223 58.200 -0.225 0.000 0.972 28 S CB -0.555 62.496 63.200 -0.248 0.000 0.814 28 S HN 0.501 nan 8.310 nan 0.000 0.477 29 L N 1.327 122.586 121.223 0.061 0.000 2.376 29 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 29 L C 2.749 179.736 176.870 0.196 0.000 1.133 29 L CA 0.715 55.636 54.840 0.137 0.000 0.816 29 L CB -0.810 41.341 42.059 0.154 0.000 0.933 29 L HN 0.540 nan 8.230 nan 0.000 0.449 30 G N -0.248 108.678 108.800 0.210 0.000 2.414 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 30 G C 1.280 176.452 174.900 0.453 0.000 1.188 30 G CA 0.262 45.544 45.100 0.304 0.000 0.783 30 G HN 0.140 nan 8.290 nan 0.000 0.537 31 F N 2.011 122.032 119.950 0.117 0.000 2.161 31 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 31 F C 2.987 178.931 175.800 0.239 0.000 1.089 31 F CA 0.351 58.437 58.000 0.144 0.000 1.282 31 F CB -0.881 38.155 39.000 0.059 0.000 1.010 31 F HN 0.265 nan 8.300 nan 0.000 0.485 32 A N -0.039 123.003 122.820 0.371 0.000 1.855 32 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 32 A C 2.297 180.032 177.584 0.252 0.000 1.191 32 A CA 2.380 54.571 52.037 0.258 0.000 0.613 32 A CB -1.415 17.679 19.000 0.156 0.000 0.829 32 A HN 0.407 nan 8.150 nan 0.000 0.442 33 T N -3.079 111.626 114.554 0.251 0.000 2.915 33 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 33 T C 1.655 176.539 174.700 0.307 0.000 1.071 33 T CA 1.465 63.698 62.100 0.222 0.000 1.132 33 T CB -0.509 68.563 68.868 0.340 0.000 0.878 33 T HN 0.381 nan 8.240 nan 0.000 0.479 34 F N 0.829 120.914 119.950 0.226 0.000 2.146 34 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 34 F C 2.159 178.038 175.800 0.132 0.000 1.096 34 F CA 0.619 58.734 58.000 0.193 0.000 1.275 34 F CB -0.529 38.541 39.000 0.116 0.000 1.008 34 F HN 0.160 nan 8.300 nan 0.000 0.480 35 Y N 1.411 121.773 120.300 0.103 0.000 2.181 35 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 35 Y C 2.600 178.399 175.900 -0.169 0.000 1.146 35 Y CA 2.272 60.347 58.100 -0.041 0.000 1.164 35 Y CB -0.567 37.934 38.460 0.068 0.000 0.982 35 Y HN 0.132 nan 8.280 nan 0.000 0.515 36 K N -0.523 119.818 120.400 -0.098 0.000 2.009 36 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 36 K C 1.726 178.005 176.600 -0.535 0.000 1.049 36 K CA 2.299 58.367 56.287 -0.366 0.000 0.929 36 K CB -0.494 31.669 32.500 -0.561 0.000 0.714 36 K HN 0.313 nan 8.250 nan 0.000 0.440 37 F N 0.249 120.094 119.950 -0.174 0.000 2.187 37 F HA 0.096 4.623 4.527 -0.000 0.000 0.295 37 F C 2.367 177.986 175.800 -0.301 0.000 1.091 37 F CA 0.869 58.751 58.000 -0.196 0.000 1.308 37 F CB -0.553 38.368 39.000 -0.131 0.000 1.030 37 F HN 0.107 nan 8.300 nan 0.000 0.487 38 A N -0.753 121.857 122.820 -0.349 0.000 2.119 38 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 38 A C 1.879 179.223 177.584 -0.400 0.000 1.152 38 A CA 1.522 53.285 52.037 -0.457 0.000 0.708 38 A CB -0.475 17.964 19.000 -0.935 0.000 0.805 38 A HN 0.215 nan 8.150 nan 0.000 0.460 39 V N -2.336 117.279 119.914 -0.498 0.000 3.279 39 V HA 0.167 4.287 4.120 -0.000 0.000 0.213 39 V C 2.625 178.472 176.094 -0.412 0.000 1.335 39 V CA 0.697 62.684 62.300 -0.522 0.000 1.317 39 V CB -0.723 30.535 31.823 -0.943 0.000 1.209 39 V HN 0.381 nan 8.190 nan 0.000 0.525 40 A N 0.257 122.790 122.820 -0.479 0.000 1.858 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 40 A C 2.000 179.492 177.584 -0.152 0.000 1.190 40 A CA 1.982 53.867 52.037 -0.253 0.000 0.617 40 A CB -0.455 18.430 19.000 -0.192 0.000 0.827 40 A HN 0.510 nan 8.150 nan 0.000 0.443 41 E N -0.205 119.905 120.200 -0.150 0.000 2.106 41 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 41 E C 1.950 178.540 176.600 -0.017 0.000 0.984 41 E CA 1.263 57.635 56.400 -0.047 0.000 0.806 41 E CB -0.348 29.375 29.700 0.039 0.000 0.750 41 E HN 0.742 nan 8.360 nan 0.000 0.458 42 K N 1.176 121.546 120.400 -0.050 0.000 2.063 42 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 42 K C 2.260 178.864 176.600 0.005 0.000 1.048 42 K CA 1.338 57.606 56.287 -0.031 0.000 0.928 42 K CB -0.004 32.454 32.500 -0.070 0.000 0.713 42 K HN -0.064 nan 8.250 nan 0.000 0.442 43 R N 0.833 121.335 120.500 0.004 0.000 2.090 43 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 43 R C 1.964 178.367 176.300 0.172 0.000 1.110 43 R CA 1.410 57.568 56.100 0.098 0.000 0.973 43 R CB 0.035 30.368 30.300 0.056 0.000 0.869 43 R HN 0.094 nan 8.270 nan 0.000 0.440 44 K N 0.367 120.815 120.400 0.079 0.000 2.097 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 44 K C 2.116 178.795 176.600 0.133 0.000 1.049 44 K CA 1.276 57.616 56.287 0.089 0.000 0.933 44 K CB 0.008 32.530 32.500 0.036 0.000 0.717 44 K HN 0.102 nan 8.250 nan 0.000 0.442 45 K N 0.506 120.965 120.400 0.099 0.000 2.031 45 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 45 K C 2.102 178.760 176.600 0.098 0.000 1.049 45 K CA 1.055 57.395 56.287 0.087 0.000 0.939 45 K CB -0.058 32.475 32.500 0.054 0.000 0.717 45 K HN 0.083 nan 8.250 nan 0.000 0.438 46 A N 0.390 123.262 122.820 0.088 0.000 1.948 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 46 A C 1.928 179.488 177.584 -0.040 0.000 1.177 46 A CA 1.459 53.504 52.037 0.013 0.000 0.636 46 A CB -0.770 18.208 19.000 -0.036 0.000 0.815 46 A HN 0.390 nan 8.150 nan 0.000 0.449 47 Y N -0.526 119.813 120.300 0.065 0.000 2.243 47 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 47 Y C 2.903 178.948 175.900 0.241 0.000 1.124 47 Y CA 0.781 58.968 58.100 0.146 0.000 1.159 47 Y CB -0.507 38.032 38.460 0.132 0.000 1.008 47 Y HN 0.314 nan 8.280 nan 0.000 0.527 48 A N -0.058 122.935 122.820 0.288 0.000 1.933 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 48 A C 1.794 179.485 177.584 0.178 0.000 1.175 48 A CA 2.073 54.243 52.037 0.221 0.000 0.628 48 A CB -0.664 18.426 19.000 0.149 0.000 0.814 48 A HN 0.335 nan 8.150 nan 0.000 0.444 49 D N -1.202 119.278 120.400 0.132 0.000 2.084 49 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 49 D C 1.619 177.967 176.300 0.081 0.000 0.985 49 D CA 1.105 55.157 54.000 0.086 0.000 0.826 49 D CB -0.455 40.380 40.800 0.058 0.000 0.978 49 D HN 0.412 nan 8.370 nan 0.000 0.456 50 F N 0.400 120.284 119.950 -0.110 0.000 2.043 50 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 50 F C 1.814 177.483 175.800 -0.218 0.000 1.121 50 F CA 1.523 59.374 58.000 -0.248 0.000 1.199 50 F CB -0.429 38.264 39.000 -0.512 0.000 0.968 50 F HN 0.002 nan 8.300 nan 0.000 0.478 51 Y N -0.015 120.410 120.300 0.207 0.000 2.632 51 Y HA -0.022 4.528 4.550 -0.000 0.000 0.301 51 Y C 2.298 178.265 175.900 0.111 0.000 1.172 51 Y CA 0.812 58.999 58.100 0.146 0.000 1.328 51 Y CB -0.653 37.907 38.460 0.167 0.000 1.016 51 Y HN 0.083 nan 8.280 nan 0.000 0.529 52 R N 0.692 121.294 120.500 0.170 0.000 2.055 52 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 52 R C 0.694 177.038 176.300 0.073 0.000 1.135 52 R CA 1.508 57.676 56.100 0.114 0.000 0.959 52 R CB -0.013 30.332 30.300 0.076 0.000 0.854 52 R HN 0.073 nan 8.270 nan 0.000 0.431 53 N N 0.146 118.856 118.700 0.016 0.000 2.453 53 N HA -0.012 4.728 4.740 -0.000 0.000 0.270 53 N C -1.444 174.037 175.510 -0.048 0.000 1.195 53 N CA -0.074 52.965 53.050 -0.019 0.000 0.902 53 N CB 0.571 39.031 38.487 -0.044 0.000 1.186 53 N HN 0.192 nan 8.380 nan 0.000 0.510 54 Y N 1.121 121.338 120.300 -0.138 0.000 2.323 54 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 54 Y C -0.388 175.484 175.900 -0.048 0.000 1.092 54 Y CA -0.649 57.343 58.100 -0.180 0.000 1.150 54 Y CB 0.930 39.269 38.460 -0.202 0.000 1.200 54 Y HN -0.039 nan 8.280 nan 0.000 0.472 55 D N 3.366 123.292 120.400 -0.791 0.000 2.542 55 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 55 D C 0.361 176.186 176.300 -0.792 0.000 1.222 55 D CA 0.019 53.690 54.000 -0.549 0.000 0.895 55 D CB 1.677 42.308 40.800 -0.282 0.000 1.207 55 D HN 0.749 nan 8.370 nan 0.000 0.558 56 S N 3.405 118.785 115.700 -0.533 0.000 2.399 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 56 S C 1.872 176.458 174.600 -0.023 0.000 1.022 56 S CA 0.427 58.507 58.200 -0.200 0.000 0.983 56 S CB 0.002 63.270 63.200 0.113 0.000 0.803 56 S HN 0.456 nan 8.310 nan 0.000 0.480 57 M N 2.002 121.580 119.600 -0.036 0.000 2.156 57 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 57 M C 2.325 178.675 176.300 0.084 0.000 1.067 57 M CA 1.574 56.914 55.300 0.067 0.000 1.131 57 M CB -1.116 31.499 32.600 0.026 0.000 1.368 57 M HN 0.502 nan 8.290 nan 0.000 0.416 58 K N 0.093 120.472 120.400 -0.034 0.000 2.032 58 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 58 K C 1.703 178.293 176.600 -0.017 0.000 1.048 58 K CA 2.042 58.304 56.287 -0.042 0.000 0.927 58 K CB -0.165 32.273 32.500 -0.103 0.000 0.712 58 K HN 0.102 nan 8.250 nan 0.000 0.441 59 D N -0.074 120.306 120.400 -0.035 0.000 2.097 59 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 59 D C 1.754 178.147 176.300 0.154 0.000 0.989 59 D CA 1.004 55.044 54.000 0.068 0.000 0.827 59 D CB -0.232 40.652 40.800 0.140 0.000 0.966 59 D HN 0.290 nan 8.370 nan 0.000 0.456 60 F N 1.503 121.518 119.950 0.109 0.000 2.095 60 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 60 F C 2.121 178.042 175.800 0.201 0.000 1.104 60 F CA 1.392 59.510 58.000 0.197 0.000 1.232 60 F CB -0.226 38.834 39.000 0.100 0.000 0.987 60 F HN -0.129 nan 8.300 nan 0.000 0.475 61 E N 0.861 120.987 120.200 -0.123 0.000 2.058 61 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 61 E C 2.165 178.651 176.600 -0.191 0.000 0.997 61 E CA 1.827 58.105 56.400 -0.204 0.000 0.801 61 E CB -0.549 29.144 29.700 -0.012 0.000 0.746 61 E HN 0.638 nan 8.360 nan 0.000 0.450 62 E N 0.012 120.150 120.200 -0.102 0.000 2.118 62 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 62 E C 2.182 178.707 176.600 -0.126 0.000 0.992 62 E CA 1.019 57.368 56.400 -0.085 0.000 0.804 62 E CB -0.163 29.511 29.700 -0.042 0.000 0.741 62 E HN 0.264 nan 8.360 nan 0.000 0.458 63 M N 0.014 119.524 119.600 -0.150 0.000 2.156 63 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 63 M C 2.499 178.607 176.300 -0.320 0.000 1.067 63 M CA 1.113 56.267 55.300 -0.244 0.000 1.131 63 M CB -0.120 32.354 32.600 -0.210 0.000 1.368 63 M HN -0.021 nan 8.290 nan 0.000 0.416 64 R N 0.842 121.161 120.500 -0.302 0.000 2.070 64 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 64 R C 2.139 178.365 176.300 -0.124 0.000 1.137 64 R CA 1.822 57.808 56.100 -0.190 0.000 0.945 64 R CB -0.180 29.837 30.300 -0.473 0.000 0.845 64 R HN 0.184 nan 8.270 nan 0.000 0.430 65 K N -0.358 119.961 120.400 -0.136 0.000 2.281 65 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 65 K C 1.476 178.029 176.600 -0.078 0.000 1.046 65 K CA 1.324 57.562 56.287 -0.083 0.000 0.938 65 K CB -0.018 32.439 32.500 -0.071 0.000 0.737 65 K HN 0.294 nan 8.250 nan 0.000 0.458 66 A N -0.073 122.681 122.820 -0.109 0.000 2.238 66 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 66 A C 1.226 178.747 177.584 -0.104 0.000 1.177 66 A CA 0.704 52.679 52.037 -0.103 0.000 0.804 66 A CB -0.315 18.613 19.000 -0.120 0.000 0.823 66 A HN 0.472 nan 8.150 nan 0.000 0.482 67 G N 0.068 108.806 108.800 -0.103 0.000 2.147 67 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 67 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 67 G C 0.793 175.629 174.900 -0.108 0.000 1.005 67 G CA 0.683 45.739 45.100 -0.073 0.000 0.713 67 G HN 1.228 nan 8.290 nan 0.000 0.515 68 I N -3.636 116.791 120.570 -0.238 0.000 2.480 68 I HA 0.412 4.582 4.170 -0.000 0.000 0.251 68 I C 1.380 177.356 176.117 -0.235 0.000 1.124 68 I CA -0.007 61.114 61.300 -0.298 0.000 1.444 68 I CB -0.189 37.540 38.000 -0.452 0.000 1.098 68 I HN -0.032 nan 8.210 nan 0.000 0.428 69 F N 2.705 122.666 119.950 0.018 0.000 2.444 69 F HA 0.188 4.715 4.527 -0.000 0.000 0.331 69 F C 1.662 177.489 175.800 0.046 0.000 1.167 69 F CA -0.392 57.640 58.000 0.054 0.000 1.262 69 F CB 0.445 39.509 39.000 0.107 0.000 1.196 69 F HN 0.156 nan 8.300 nan 0.000 0.583 70 Q N -0.932 119.037 119.800 0.281 0.000 2.217 70 Q HA 0.129 4.469 4.340 -0.000 0.000 0.217 70 Q C 0.678 176.758 176.000 0.133 0.000 0.844 70 Q CA 0.572 56.469 55.803 0.158 0.000 0.957 70 Q CB 0.272 29.075 28.738 0.108 0.000 1.127 70 Q HN 0.602 nan 8.270 nan 0.000 0.503 71 S N -0.465 115.328 115.700 0.155 0.000 2.629 71 S HA 0.639 5.109 4.470 -0.000 0.000 0.236 71 S C 0.318 174.971 174.600 0.089 0.000 1.010 71 S CA -0.051 58.199 58.200 0.084 0.000 0.981 71 S CB 1.205 64.423 63.200 0.030 0.000 0.919 71 S HN 0.367 nan 8.310 nan 0.000 0.514 72 A N 1.683 124.606 122.820 0.172 0.000 2.741 72 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 72 A C -0.308 177.407 177.584 0.218 0.000 1.153 72 A CA -0.797 51.363 52.037 0.206 0.000 0.816 72 A CB 0.798 19.985 19.000 0.313 0.000 1.396 72 A HN 0.192 nan 8.150 nan 0.000 0.407 73 K N 0.000 120.482 120.400 0.137 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.096 0.000 0.838 73 K CB 0.000 32.541 32.500 0.068 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543