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 2bym_1_A DATA FIRST_RESID 35 DATA SEQUENCE TGLITNEVLF LMTKCTELFV RHLAGAAYTE EFGQRPGEAL KYEHLSQVVN DATA SEQUENCE KNKNLEFLLQ IVPQK 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 35 T HA 0.000 nan 4.350 nan 0.000 0.228 35 T C 0.000 174.698 174.700 -0.004 0.000 1.109 35 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 35 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 36 G N 1.716 110.514 108.800 -0.004 0.000 2.535 36 G HA2 0.651 4.611 3.960 0.000 0.000 0.282 36 G HA3 0.651 4.611 3.960 0.000 0.000 0.282 36 G C 0.123 175.022 174.900 -0.002 0.000 1.350 36 G CA -1.261 43.838 45.100 -0.002 0.000 1.039 36 G HN 0.910 nan 8.290 nan 0.000 0.509 37 L N -1.095 120.128 121.223 -0.000 0.000 2.543 37 L HA 0.412 4.752 4.340 0.000 0.000 0.231 37 L C 0.037 176.909 176.870 0.003 0.000 1.194 37 L CA -0.396 54.445 54.840 0.001 0.000 0.823 37 L CB 0.550 42.611 42.059 0.002 0.000 1.374 37 L HN 0.241 nan 8.230 nan 0.000 0.507 38 I N 0.163 120.736 120.570 0.005 0.000 2.382 38 I HA 0.150 4.320 4.170 0.000 0.000 0.285 38 I C 0.265 176.390 176.117 0.014 0.000 1.007 38 I CA -0.410 60.895 61.300 0.009 0.000 1.142 38 I CB 1.771 39.776 38.000 0.008 0.000 1.289 38 I HN 0.645 nan 8.210 nan 0.000 0.453 39 T N 1.465 116.029 114.554 0.016 0.000 2.813 39 T HA 0.161 4.511 4.350 0.000 0.000 0.297 39 T C 1.061 175.781 174.700 0.034 0.000 1.036 39 T CA -0.531 61.581 62.100 0.020 0.000 1.044 39 T CB 1.039 69.917 68.868 0.016 0.000 0.993 39 T HN 0.450 nan 8.240 nan 0.000 0.535 40 N N 0.512 119.231 118.700 0.031 0.000 2.142 40 N HA -0.127 4.613 4.740 0.000 0.000 0.186 40 N C 1.786 177.348 175.510 0.086 0.000 1.023 40 N CA 1.349 54.428 53.050 0.049 0.000 0.852 40 N CB -0.371 38.129 38.487 0.022 0.000 0.998 40 N HN 0.887 nan 8.380 nan 0.000 0.424 41 E N 0.817 121.049 120.200 0.053 0.000 2.219 41 E HA -0.129 4.221 4.350 0.000 0.000 0.198 41 E C 1.620 178.320 176.600 0.168 0.000 0.998 41 E CA 0.750 57.197 56.400 0.078 0.000 0.818 41 E CB 0.255 29.970 29.700 0.024 0.000 0.741 41 E HN 0.048 nan 8.360 nan 0.000 0.477 42 V N 0.921 120.899 119.914 0.107 0.000 2.500 42 V HA -0.148 3.972 4.120 0.000 0.000 0.243 42 V C 2.289 178.433 176.094 0.082 0.000 1.039 42 V CA 1.017 63.367 62.300 0.083 0.000 1.053 42 V CB -0.249 31.599 31.823 0.041 0.000 0.695 42 V HN 0.398 nan 8.190 nan 0.000 0.463 43 L N -0.740 120.536 121.223 0.088 0.000 2.042 43 L HA -0.224 4.116 4.340 0.000 0.000 0.210 43 L C 2.346 179.270 176.870 0.091 0.000 1.076 43 L CA 2.175 57.057 54.840 0.071 0.000 0.749 43 L CB -0.313 41.790 42.059 0.073 0.000 0.893 43 L HN 0.432 nan 8.230 nan 0.000 0.432 44 F N 0.172 120.123 119.950 0.001 0.000 2.051 44 F HA -0.284 4.243 4.527 -0.000 0.000 0.296 44 F C 2.173 177.975 175.800 0.003 0.000 1.122 44 F CA 1.825 59.827 58.000 0.003 0.000 1.201 44 F CB -0.448 38.554 39.000 0.002 0.000 0.978 44 F HN -0.009 nan 8.300 nan 0.000 0.472 45 L N 0.194 121.441 121.223 0.040 0.000 2.079 45 L HA -0.249 4.091 4.340 0.000 0.000 0.210 45 L C 2.241 179.027 176.870 -0.139 0.000 1.081 45 L CA 1.690 56.480 54.840 -0.084 0.000 0.752 45 L CB -0.716 41.393 42.059 0.083 0.000 0.896 45 L HN 0.216 nan 8.230 nan 0.000 0.433 46 M N -1.500 118.053 119.600 -0.077 0.000 2.132 46 M HA -0.145 4.335 4.480 0.000 0.000 0.263 46 M C 2.200 178.442 176.300 -0.096 0.000 1.065 46 M CA 1.916 57.173 55.300 -0.072 0.000 1.122 46 M CB -1.629 30.948 32.600 -0.039 0.000 1.365 46 M HN 0.252 nan 8.290 nan 0.000 0.411 47 T N 0.049 114.527 114.554 -0.127 0.000 2.737 47 T HA -0.130 4.220 4.350 0.000 0.000 0.265 47 T C 1.947 176.546 174.700 -0.169 0.000 1.038 47 T CA 1.293 63.319 62.100 -0.123 0.000 1.144 47 T CB -0.106 68.689 68.868 -0.121 0.000 0.866 47 T HN 0.088 nan 8.240 nan 0.000 0.434 48 K N 0.969 121.176 120.400 -0.322 0.000 2.063 48 K HA -0.096 4.224 4.320 0.000 0.000 0.208 48 K C 2.542 179.054 176.600 -0.147 0.000 1.048 48 K CA 1.429 57.527 56.287 -0.315 0.000 0.928 48 K CB -0.851 31.314 32.500 -0.558 0.000 0.713 48 K HN 0.693 nan 8.250 nan 0.000 0.442 49 C N -1.904 117.329 119.300 -0.112 0.000 2.495 49 C HA 0.165 4.625 4.460 0.000 0.000 0.275 49 C C 2.252 177.260 174.990 0.031 0.000 1.392 49 C CA 0.278 59.275 59.018 -0.036 0.000 1.766 49 C CB -0.832 26.882 27.740 -0.043 0.000 1.933 49 C HN 0.268 nan 8.230 nan 0.000 0.519 50 T N 2.343 116.907 114.554 0.016 0.000 2.821 50 T HA -0.144 4.206 4.350 0.000 0.000 0.267 50 T C 1.833 176.620 174.700 0.145 0.000 1.046 50 T CA 2.095 64.249 62.100 0.091 0.000 1.139 50 T CB -0.383 68.513 68.868 0.047 0.000 0.871 50 T HN 0.909 nan 8.240 nan 0.000 0.454 51 E N 1.211 121.449 120.200 0.063 0.000 2.208 51 E HA -0.025 4.325 4.350 0.000 0.000 0.193 51 E C 2.062 178.700 176.600 0.063 0.000 0.988 51 E CA 0.700 57.131 56.400 0.053 0.000 0.828 51 E CB -0.493 29.211 29.700 0.007 0.000 0.763 51 E HN 0.401 nan 8.360 nan 0.000 0.478 52 L N -0.156 121.110 121.223 0.072 0.000 2.156 52 L HA -0.038 4.302 4.340 0.000 0.000 0.208 52 L C 2.334 179.290 176.870 0.144 0.000 1.095 52 L CA 0.816 55.703 54.840 0.078 0.000 0.770 52 L CB -0.307 41.786 42.059 0.056 0.000 0.914 52 L HN 0.175 nan 8.230 nan 0.000 0.439 53 F N -0.101 119.885 119.950 0.060 0.000 2.293 53 F HA -0.093 4.434 4.527 0.000 0.000 0.297 53 F C 2.138 178.022 175.800 0.139 0.000 1.089 53 F CA 0.907 58.983 58.000 0.127 0.000 1.377 53 F CB -0.079 38.985 39.000 0.106 0.000 1.051 53 F HN -0.279 nan 8.300 nan 0.000 0.511 54 V N 1.032 120.972 119.914 0.044 0.000 2.343 54 V HA -0.271 3.849 4.120 0.000 0.000 0.247 54 V C 2.493 178.522 176.094 -0.108 0.000 1.051 54 V CA 2.107 64.378 62.300 -0.049 0.000 1.036 54 V CB -0.581 31.265 31.823 0.038 0.000 0.654 54 V HN 0.259 nan 8.190 nan 0.000 0.451 55 R N -0.833 119.641 120.500 -0.043 0.000 2.092 55 R HA -0.176 4.164 4.340 0.000 0.000 0.231 55 R C 2.310 178.572 176.300 -0.064 0.000 1.119 55 R CA 1.732 57.807 56.100 -0.041 0.000 0.970 55 R CB -0.474 29.825 30.300 -0.002 0.000 0.864 55 R HN 0.677 nan 8.270 nan 0.000 0.440 56 H N 0.743 119.714 119.070 -0.165 0.000 2.326 56 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 56 H C 1.871 177.046 175.328 -0.256 0.000 1.081 56 H CA 1.381 57.324 56.048 -0.175 0.000 1.334 56 H CB -0.102 29.579 29.762 -0.135 0.000 1.385 56 H HN 0.050 nan 8.280 nan 0.000 0.504 57 L N 0.411 121.270 121.223 -0.606 0.000 2.027 57 L HA 0.036 4.376 4.340 0.000 0.000 0.206 57 L C 2.469 179.145 176.870 -0.323 0.000 1.074 57 L CA 1.906 56.400 54.840 -0.576 0.000 0.745 57 L CB -1.359 40.310 42.059 -0.649 0.000 0.898 57 L HN 0.424 nan 8.230 nan 0.000 0.433 58 A N -0.437 122.249 122.820 -0.224 0.000 1.841 58 A HA -0.106 4.214 4.320 0.000 0.000 0.216 58 A C 2.370 179.913 177.584 -0.069 0.000 1.199 58 A CA 1.887 53.865 52.037 -0.099 0.000 0.621 58 A CB -1.747 17.209 19.000 -0.072 0.000 0.835 58 A HN 0.506 nan 8.150 nan 0.000 0.445 59 G N -0.516 108.222 108.800 -0.104 0.000 2.553 59 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 59 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 59 G C 1.821 176.689 174.900 -0.053 0.000 1.195 59 G CA 2.216 47.274 45.100 -0.069 0.000 0.779 59 G HN 1.015 nan 8.290 nan 0.000 0.577 60 A N 1.036 123.740 122.820 -0.194 0.000 1.917 60 A HA 0.136 4.456 4.320 0.000 0.000 0.219 60 A C 2.837 180.356 177.584 -0.108 0.000 1.182 60 A CA 2.690 54.606 52.037 -0.201 0.000 0.633 60 A CB -0.842 17.899 19.000 -0.432 0.000 0.819 60 A HN 0.996 nan 8.150 nan 0.000 0.448 61 A N -1.926 120.838 122.820 -0.092 0.000 1.898 61 A HA -0.059 4.261 4.320 0.000 0.000 0.216 61 A C 2.160 179.753 177.584 0.015 0.000 1.181 61 A CA 1.575 53.587 52.037 -0.042 0.000 0.620 61 A CB -0.720 18.268 19.000 -0.020 0.000 0.819 61 A HN 0.700 nan 8.150 nan 0.000 0.442 62 Y N 0.520 120.813 120.300 -0.011 0.000 2.153 62 Y HA -0.149 4.402 4.550 0.000 0.000 0.289 62 Y C 2.789 178.725 175.900 0.060 0.000 1.127 62 Y CA 2.318 60.486 58.100 0.114 0.000 1.131 62 Y CB -0.496 38.038 38.460 0.125 0.000 0.995 62 Y HN 0.281 nan 8.280 nan 0.000 0.505 63 T N 0.392 115.109 114.554 0.272 0.000 2.778 63 T HA -0.210 4.140 4.350 0.000 0.000 0.269 63 T C 1.690 176.386 174.700 -0.007 0.000 1.050 63 T CA 1.652 63.840 62.100 0.146 0.000 1.137 63 T CB -0.234 68.686 68.868 0.086 0.000 0.860 63 T HN 0.373 nan 8.240 nan 0.000 0.468 64 E N -0.009 120.145 120.200 -0.076 0.000 2.358 64 E HA -0.058 4.292 4.350 0.000 0.000 0.195 64 E C 1.971 178.420 176.600 -0.252 0.000 1.010 64 E CA 0.612 56.933 56.400 -0.131 0.000 0.856 64 E CB 0.237 29.868 29.700 -0.115 0.000 0.795 64 E HN 0.450 nan 8.360 nan 0.000 0.504 65 E N -0.666 119.273 120.200 -0.435 0.000 2.121 65 E HA -0.005 4.345 4.350 0.000 0.000 0.194 65 E C 0.633 176.732 176.600 -0.835 0.000 0.940 65 E CA 0.772 56.663 56.400 -0.849 0.000 0.884 65 E CB -0.194 28.559 29.700 -1.578 0.000 0.874 65 E HN 0.121 nan 8.360 nan 0.000 0.471 66 F N 0.351 120.041 119.950 -0.434 0.000 2.684 66 F HA 0.517 5.044 4.527 0.000 0.000 0.298 66 F C 1.393 177.102 175.800 -0.152 0.000 1.120 66 F CA -0.127 57.663 58.000 -0.349 0.000 1.332 66 F CB 0.281 38.942 39.000 -0.566 0.000 0.986 66 F HN 0.258 nan 8.300 nan 0.000 0.524 67 G N 1.237 110.055 108.800 0.031 0.000 2.692 67 G HA2 -0.376 3.584 3.960 0.000 0.000 0.339 67 G HA3 -0.376 3.584 3.960 0.000 0.000 0.339 67 G C 1.210 176.205 174.900 0.157 0.000 1.226 67 G CA 1.213 46.355 45.100 0.070 0.000 0.979 67 G HN 0.321 nan 8.290 nan 0.000 0.549 68 Q N 0.387 120.264 119.800 0.128 0.000 2.317 68 Q HA 0.181 4.521 4.340 0.000 0.000 0.220 68 Q C 1.574 177.661 176.000 0.145 0.000 0.873 68 Q CA 0.097 55.978 55.803 0.131 0.000 0.936 68 Q CB 0.337 29.116 28.738 0.069 0.000 1.105 68 Q HN 0.669 nan 8.270 nan 0.000 0.520 69 R N 2.715 123.298 120.500 0.140 0.000 2.494 69 R HA -0.012 4.328 4.340 0.000 0.000 0.291 69 R C -2.292 174.094 176.300 0.143 0.000 0.953 69 R CA -0.528 55.635 56.100 0.104 0.000 1.098 69 R CB 0.234 30.584 30.300 0.083 0.000 0.911 69 R HN -0.081 nan 8.270 nan 0.000 0.407 70 P HA 0.193 nan 4.420 nan 0.000 0.279 70 P C -0.257 177.051 177.300 0.013 0.000 1.276 70 P CA -0.016 63.111 63.100 0.046 0.000 0.801 70 P CB 0.898 32.598 31.700 0.000 0.000 1.127 71 G N -1.174 107.619 108.800 -0.012 0.000 2.212 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 71 G C 0.161 175.007 174.900 -0.091 0.000 1.002 71 G CA 0.085 45.160 45.100 -0.042 0.000 0.729 71 G HN 0.489 nan 8.290 nan 0.000 0.517 72 E N -0.272 119.831 120.200 -0.162 0.000 2.318 72 E HA 0.607 4.957 4.350 0.000 0.000 0.265 72 E C 0.489 176.872 176.600 -0.361 0.000 1.069 72 E CA 0.157 56.226 56.400 -0.551 0.000 0.893 72 E CB 1.332 29.979 29.700 -1.756 0.000 1.076 72 E HN 0.672 nan 8.360 nan 0.000 0.414 73 A N 2.459 125.098 122.820 -0.301 0.000 2.260 73 A HA 0.310 4.630 4.320 0.000 0.000 0.312 73 A C -0.467 177.244 177.584 0.211 0.000 1.321 73 A CA -0.567 51.466 52.037 -0.007 0.000 0.928 73 A CB 0.037 19.067 19.000 0.050 0.000 1.158 73 A HN 0.373 nan 8.150 nan 0.000 0.542 74 L N 3.329 124.722 121.223 0.283 0.000 2.367 74 L HA 0.373 4.713 4.340 0.000 0.000 0.275 74 L C 0.091 177.158 176.870 0.327 0.000 1.129 74 L CA 0.751 55.889 54.840 0.496 0.000 0.839 74 L CB 0.378 42.680 42.059 0.405 0.000 1.133 74 L HN 0.677 nan 8.230 nan 0.000 0.453 75 K N 3.531 124.066 120.400 0.225 0.000 2.352 75 K HA 0.130 4.450 4.320 0.000 0.000 0.240 75 K C 0.144 176.645 176.600 -0.165 0.000 1.017 75 K CA -0.745 55.484 56.287 -0.097 0.000 0.851 75 K CB 1.238 33.580 32.500 -0.264 0.000 1.261 75 K HN 0.486 nan 8.250 nan 0.000 0.451 76 Y N 1.978 122.182 120.300 -0.160 0.000 2.241 76 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 76 Y C 1.592 177.403 175.900 -0.149 0.000 1.166 76 Y CA 2.117 60.149 58.100 -0.113 0.000 1.203 76 Y CB 0.124 38.537 38.460 -0.079 0.000 0.977 76 Y HN 0.693 nan 8.280 nan 0.000 0.529 77 E N -1.180 118.874 120.200 -0.244 0.000 2.110 77 E HA -0.246 4.104 4.350 0.000 0.000 0.193 77 E C 1.771 178.234 176.600 -0.229 0.000 0.988 77 E CA 1.750 58.006 56.400 -0.240 0.000 0.804 77 E CB -0.378 29.188 29.700 -0.224 0.000 0.745 77 E HN 0.743 nan 8.360 nan 0.000 0.458 78 H N 0.127 119.107 119.070 -0.151 0.000 2.389 78 H HA -0.037 4.519 4.556 0.000 0.000 0.299 78 H C 2.095 177.308 175.328 -0.192 0.000 1.081 78 H CA 0.662 56.606 56.048 -0.172 0.000 1.345 78 H CB 0.056 29.739 29.762 -0.131 0.000 1.393 78 H HN 0.068 nan 8.280 nan 0.000 0.520 79 L N 0.351 121.481 121.223 -0.156 0.000 2.072 79 L HA -0.119 4.221 4.340 0.000 0.000 0.205 79 L C 2.581 179.281 176.870 -0.284 0.000 1.079 79 L CA 1.150 55.858 54.840 -0.219 0.000 0.752 79 L CB -0.249 41.650 42.059 -0.266 0.000 0.906 79 L HN 0.339 nan 8.230 nan 0.000 0.436 80 S N -1.171 114.276 115.700 -0.422 0.000 2.522 80 S HA -0.195 4.275 4.470 0.000 0.000 0.227 80 S C 1.820 176.317 174.600 -0.171 0.000 0.986 80 S CA 0.755 58.765 58.200 -0.316 0.000 0.929 80 S CB -0.125 62.863 63.200 -0.354 0.000 0.769 80 S HN 0.492 nan 8.310 nan 0.000 0.529 81 Q N 1.255 120.968 119.800 -0.145 0.000 2.062 81 Q HA -0.069 4.271 4.340 0.000 0.000 0.196 81 Q C 2.158 178.105 176.000 -0.088 0.000 0.967 81 Q CA 1.820 57.567 55.803 -0.093 0.000 0.832 81 Q CB -0.253 28.443 28.738 -0.071 0.000 0.899 81 Q HN 0.627 nan 8.270 nan 0.000 0.442 82 V N -1.868 117.988 119.914 -0.098 0.000 2.667 82 V HA -0.062 4.058 4.120 0.000 0.000 0.252 82 V C 2.158 178.205 176.094 -0.078 0.000 1.065 82 V CA 0.997 63.245 62.300 -0.086 0.000 1.083 82 V CB -0.462 31.300 31.823 -0.102 0.000 0.692 82 V HN 0.156 nan 8.190 nan 0.000 0.468 83 V N 1.582 121.435 119.914 -0.102 0.000 2.809 83 V HA -0.124 3.996 4.120 0.000 0.000 0.256 83 V C 2.359 178.404 176.094 -0.082 0.000 1.080 83 V CA 2.329 64.565 62.300 -0.106 0.000 1.102 83 V CB -1.073 30.666 31.823 -0.140 0.000 0.705 83 V HN 0.702 nan 8.190 nan 0.000 0.475 84 N N -0.906 117.752 118.700 -0.071 0.000 2.373 84 N HA 0.008 4.748 4.740 0.000 0.000 0.181 84 N C 1.617 177.106 175.510 -0.035 0.000 1.082 84 N CA 0.479 53.499 53.050 -0.049 0.000 0.885 84 N CB 0.211 38.669 38.487 -0.047 0.000 0.977 84 N HN 0.338 nan 8.380 nan 0.000 0.462 85 K N -0.154 120.224 120.400 -0.037 0.000 2.183 85 K HA 0.158 4.478 4.320 0.000 0.000 0.218 85 K C -0.334 176.263 176.600 -0.006 0.000 1.025 85 K CA 0.020 56.292 56.287 -0.024 0.000 0.944 85 K CB -0.124 32.355 32.500 -0.034 0.000 0.936 85 K HN 0.080 nan 8.250 nan 0.000 0.460 86 N N 2.873 121.573 118.700 0.000 0.000 2.365 86 N HA -0.087 4.653 4.740 0.000 0.000 0.265 86 N C 0.407 175.945 175.510 0.046 0.000 1.288 86 N CA 0.512 53.582 53.050 0.034 0.000 0.869 86 N CB 0.732 39.255 38.487 0.060 0.000 1.071 86 N HN 0.174 nan 8.380 nan 0.000 0.480 87 K N 2.736 123.169 120.400 0.055 0.000 2.148 87 K HA -0.142 4.178 4.320 0.000 0.000 0.204 87 K C 0.805 177.465 176.600 0.101 0.000 1.050 87 K CA 1.116 57.439 56.287 0.061 0.000 0.942 87 K CB -0.017 32.514 32.500 0.051 0.000 0.724 87 K HN 0.753 nan 8.250 nan 0.000 0.446 88 N N -0.029 118.749 118.700 0.132 0.000 2.571 88 N HA -0.091 4.649 4.740 0.000 0.000 0.189 88 N C 0.916 176.613 175.510 0.312 0.000 1.154 88 N CA 0.199 53.366 53.050 0.196 0.000 0.907 88 N CB 0.083 38.679 38.487 0.181 0.000 0.977 88 N HN 0.169 nan 8.380 nan 0.000 0.449 89 L N -0.084 121.246 121.223 0.177 0.000 2.959 89 L HA 0.254 4.594 4.340 0.000 0.000 0.259 89 L C 1.106 177.856 176.870 -0.200 0.000 1.185 89 L CA -0.164 54.665 54.840 -0.018 0.000 0.998 89 L CB 0.338 42.392 42.059 -0.009 0.000 1.337 89 L HN 0.048 nan 8.230 nan 0.000 0.555 90 E N 0.778 120.978 120.200 0.000 0.000 2.338 90 E HA -0.169 4.181 4.350 0.000 0.000 0.197 90 E C 1.825 178.427 176.600 0.003 0.000 1.007 90 E CA 1.001 57.398 56.400 -0.005 0.000 0.849 90 E CB -0.112 29.622 29.700 0.056 0.000 0.774 90 E HN 0.642 nan 8.360 nan 0.000 0.506 91 F N -1.069 118.896 119.950 0.024 0.000 2.502 91 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 91 F C 1.611 177.425 175.800 0.022 0.000 1.111 91 F CA 0.406 58.412 58.000 0.011 0.000 1.445 91 F CB -0.438 38.554 39.000 -0.014 0.000 1.081 91 F HN -0.133 nan 8.300 nan 0.000 0.558 92 L N 0.394 121.246 121.223 -0.619 0.000 2.653 92 L HA 0.212 4.552 4.340 0.000 0.000 0.231 92 L C 1.641 178.405 176.870 -0.176 0.000 1.153 92 L CA -0.121 54.474 54.840 -0.408 0.000 0.933 92 L CB -0.117 41.610 42.059 -0.553 0.000 1.175 92 L HN 0.265 nan 8.230 nan 0.000 0.473 93 L N -0.398 120.756 121.223 -0.115 0.000 2.131 93 L HA -0.166 4.174 4.340 0.000 0.000 0.210 93 L C 2.398 179.258 176.870 -0.017 0.000 1.092 93 L CA 1.132 55.939 54.840 -0.055 0.000 0.759 93 L CB -0.148 41.893 42.059 -0.029 0.000 0.903 93 L HN 0.398 nan 8.230 nan 0.000 0.435 94 Q N -0.847 118.952 119.800 -0.001 0.000 2.402 94 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 94 Q C 2.060 178.079 176.000 0.032 0.000 0.919 94 Q CA 0.668 56.484 55.803 0.021 0.000 0.923 94 Q CB 0.562 29.317 28.738 0.029 0.000 1.048 94 Q HN 0.485 nan 8.270 nan 0.000 0.515 95 I N -0.479 120.106 120.570 0.026 0.000 2.494 95 I HA -0.016 4.154 4.170 0.000 0.000 0.250 95 I C 1.135 177.297 176.117 0.075 0.000 1.112 95 I CA 0.669 61.998 61.300 0.048 0.000 1.438 95 I CB -0.322 37.706 38.000 0.047 0.000 1.111 95 I HN -0.230 nan 8.210 nan 0.000 0.431 96 V N 4.333 124.271 119.914 0.041 0.000 2.326 96 V HA 0.275 4.395 4.120 0.000 0.000 0.254 96 V C -2.138 173.981 176.094 0.042 0.000 1.022 96 V CA -1.265 61.069 62.300 0.056 0.000 1.074 96 V CB 0.252 32.026 31.823 -0.082 0.000 1.305 96 V HN 0.131 nan 8.190 nan 0.000 0.506 97 P HA 0.193 nan 4.420 nan 0.000 0.277 97 P C -0.697 176.693 177.300 0.149 0.000 1.276 97 P CA -0.333 62.824 63.100 0.094 0.000 0.788 97 P CB 1.124 32.875 31.700 0.085 0.000 1.114 98 Q N 0.441 120.297 119.800 0.094 0.000 2.398 98 Q HA 0.217 4.557 4.340 0.000 0.000 0.251 98 Q C 0.204 176.269 176.000 0.109 0.000 0.999 98 Q CA -0.759 55.106 55.803 0.104 0.000 0.874 98 Q CB 1.059 29.815 28.738 0.030 0.000 1.215 98 Q HN 0.223 nan 8.270 nan 0.000 0.470 99 K N 0.000 120.498 120.400 0.163 0.000 0.000 99 K HA 0.000 4.320 4.320 0.000 0.000 0.000 99 K CA 0.000 56.326 56.287 0.064 0.000 0.000 99 K CB 0.000 32.504 32.500 0.006 0.000 0.000 99 K HN 0.000 nan 8.250 nan 0.000 0.000