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 2gzj_1_E DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFEE MTEHPSGSAL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVK QWRAANGKSG FKQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.688 176.870 -0.303 0.000 1.165 3 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 3 L CB 0.000 41.900 42.059 -0.265 0.000 0.961 4 K N -1.058 119.277 120.400 -0.109 0.000 2.585 4 K HA 0.307 4.627 4.320 0.000 0.000 0.210 4 K C 0.397 177.096 176.600 0.165 0.000 1.294 4 K CA -0.306 55.996 56.287 0.026 0.000 1.025 4 K CB 0.249 32.662 32.500 -0.146 0.000 1.076 4 K HN 0.564 nan 8.250 nan 0.000 0.613 5 H N 0.274 119.467 119.070 0.204 0.000 2.482 5 H HA 0.151 4.707 4.556 0.000 0.000 0.286 5 H C 0.361 175.793 175.328 0.173 0.000 1.017 5 H CA 1.270 57.426 56.048 0.180 0.000 1.322 5 H CB 0.849 30.671 29.762 0.100 0.000 1.426 5 H HN 0.382 nan 8.280 nan 0.000 0.546 6 S N -1.214 114.660 115.700 0.290 0.000 2.615 6 S HA 0.181 4.651 4.470 0.000 0.000 0.269 6 S C 0.632 175.383 174.600 0.251 0.000 1.161 6 S CA -0.766 57.551 58.200 0.195 0.000 0.817 6 S CB 1.012 64.285 63.200 0.121 0.000 1.131 6 S HN 0.038 nan 8.310 nan 0.000 0.467 7 I N 1.908 122.540 120.570 0.103 0.000 2.361 7 I HA -0.154 4.016 4.170 0.000 0.000 0.251 7 I C 2.399 178.622 176.117 0.176 0.000 1.133 7 I CA 1.900 63.239 61.300 0.065 0.000 1.413 7 I CB -0.166 37.664 38.000 -0.283 0.000 1.073 7 I HN 0.884 nan 8.210 nan 0.000 0.424 8 S N -0.636 115.122 115.700 0.096 0.000 2.507 8 S HA -0.139 4.331 4.470 0.000 0.000 0.235 8 S C 1.394 176.087 174.600 0.156 0.000 0.988 8 S CA 0.979 59.240 58.200 0.101 0.000 0.944 8 S CB -0.426 62.797 63.200 0.039 0.000 0.762 8 S HN 0.459 nan 8.310 nan 0.000 0.526 9 D N 0.039 120.556 120.400 0.194 0.000 2.347 9 D HA 0.110 4.750 4.640 0.000 0.000 0.213 9 D C -0.574 175.755 176.300 0.048 0.000 0.985 9 D CA 0.482 54.541 54.000 0.100 0.000 0.879 9 D CB -0.004 40.823 40.800 0.044 0.000 0.919 9 D HN 0.486 nan 8.370 nan 0.000 0.526 10 Y N 0.914 121.324 120.300 0.182 0.000 2.330 10 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 10 Y C 1.244 177.265 175.900 0.202 0.000 1.036 10 Y CA -1.062 57.165 58.100 0.211 0.000 1.125 10 Y CB 1.076 39.729 38.460 0.323 0.000 1.194 10 Y HN -0.260 nan 8.280 nan 0.000 0.469 11 T N -1.820 112.877 114.554 0.237 0.000 2.802 11 T HA 0.035 4.385 4.350 0.000 0.000 0.305 11 T C 1.200 175.852 174.700 -0.080 0.000 1.053 11 T CA -0.330 61.844 62.100 0.124 0.000 1.058 11 T CB 0.913 69.818 68.868 0.062 0.000 0.988 11 T HN 0.874 nan 8.240 nan 0.000 0.539 12 E N 0.744 120.740 120.200 -0.339 0.000 2.085 12 E HA -0.186 4.164 4.350 0.000 0.000 0.194 12 E C 2.333 178.740 176.600 -0.322 0.000 0.994 12 E CA 1.258 57.177 56.400 -0.801 0.000 0.801 12 E CB -0.636 28.744 29.700 -0.534 0.000 0.743 12 E HN 0.816 nan 8.360 nan 0.000 0.453 13 A N 0.902 123.645 122.820 -0.129 0.000 1.902 13 A HA -0.232 4.088 4.320 0.000 0.000 0.217 13 A C 1.928 179.517 177.584 0.009 0.000 1.181 13 A CA 1.718 53.727 52.037 -0.047 0.000 0.623 13 A CB -0.525 18.464 19.000 -0.019 0.000 0.818 13 A HN 0.346 nan 8.150 nan 0.000 0.443 14 E N -1.567 118.678 120.200 0.075 0.000 2.110 14 E HA -0.173 4.177 4.350 0.000 0.000 0.193 14 E C 1.725 178.497 176.600 0.288 0.000 0.988 14 E CA 1.288 57.804 56.400 0.193 0.000 0.804 14 E CB -0.241 29.613 29.700 0.256 0.000 0.745 14 E HN 0.698 nan 8.360 nan 0.000 0.458 15 F N 1.062 121.047 119.950 0.059 0.000 2.206 15 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 15 F C 2.022 177.791 175.800 -0.051 0.000 1.090 15 F CA 0.678 58.638 58.000 -0.066 0.000 1.323 15 F CB -0.096 38.805 39.000 -0.166 0.000 1.028 15 F HN -0.005 nan 8.300 nan 0.000 0.492 16 L N 0.663 121.843 121.223 -0.071 0.000 2.079 16 L HA -0.215 4.125 4.340 0.000 0.000 0.210 16 L C 2.493 179.288 176.870 -0.126 0.000 1.081 16 L CA 1.936 56.705 54.840 -0.117 0.000 0.752 16 L CB -1.212 40.811 42.059 -0.060 0.000 0.896 16 L HN 0.322 nan 8.230 nan 0.000 0.433 17 Q N -0.480 119.282 119.800 -0.064 0.000 2.050 17 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 17 Q C 2.277 178.236 176.000 -0.069 0.000 0.980 17 Q CA 2.284 58.062 55.803 -0.042 0.000 0.840 17 Q CB -0.498 28.246 28.738 0.011 0.000 0.898 17 Q HN 0.549 nan 8.270 nan 0.000 0.424 18 L N 0.526 121.700 121.223 -0.081 0.000 2.012 18 L HA -0.156 4.184 4.340 0.000 0.000 0.210 18 L C 2.389 179.132 176.870 -0.211 0.000 1.073 18 L CA 1.660 56.437 54.840 -0.104 0.000 0.748 18 L CB -0.886 41.113 42.059 -0.099 0.000 0.891 18 L HN 0.054 nan 8.230 nan 0.000 0.431 19 V N -0.650 119.046 119.914 -0.364 0.000 2.407 19 V HA -0.284 3.836 4.120 0.000 0.000 0.248 19 V C 2.483 178.427 176.094 -0.249 0.000 1.055 19 V CA 2.153 64.235 62.300 -0.363 0.000 1.049 19 V CB -1.054 30.530 31.823 -0.398 0.000 0.662 19 V HN 0.571 nan 8.190 nan 0.000 0.455 20 T N -0.554 113.891 114.554 -0.182 0.000 2.746 20 T HA -0.202 4.148 4.350 0.000 0.000 0.267 20 T C 1.987 176.621 174.700 -0.110 0.000 1.039 20 T CA 2.098 64.120 62.100 -0.130 0.000 1.142 20 T CB -0.390 68.422 68.868 -0.093 0.000 0.866 20 T HN 0.529 nan 8.240 nan 0.000 0.444 21 T N 2.081 116.579 114.554 -0.094 0.000 2.684 21 T HA -0.039 4.311 4.350 0.000 0.000 0.267 21 T C 1.950 176.606 174.700 -0.074 0.000 1.036 21 T CA 1.092 63.153 62.100 -0.065 0.000 1.148 21 T CB -0.432 68.412 68.868 -0.041 0.000 0.863 21 T HN 0.321 nan 8.240 nan 0.000 0.436 22 I N 0.533 121.036 120.570 -0.111 0.000 2.163 22 I HA -0.176 3.994 4.170 0.000 0.000 0.240 22 I C 2.660 178.699 176.117 -0.130 0.000 1.081 22 I CA 0.898 62.130 61.300 -0.114 0.000 1.353 22 I CB -0.426 37.455 38.000 -0.199 0.000 1.054 22 I HN 0.311 nan 8.210 nan 0.000 0.407 23 C N 0.880 120.061 119.300 -0.198 0.000 2.410 23 C HA -0.124 4.336 4.460 0.000 0.000 0.281 23 C C 2.279 177.202 174.990 -0.112 0.000 1.318 23 C CA 0.829 59.725 59.018 -0.202 0.000 1.776 23 C CB -1.432 26.179 27.740 -0.216 0.000 1.942 23 C HN 0.535 nan 8.230 nan 0.000 0.508 24 N N 0.182 118.832 118.700 -0.084 0.000 2.336 24 N HA 0.169 4.909 4.740 0.000 0.000 0.189 24 N C 1.079 176.570 175.510 -0.031 0.000 1.113 24 N CA 0.905 53.923 53.050 -0.054 0.000 0.858 24 N CB -0.124 38.333 38.487 -0.051 0.000 0.970 24 N HN 0.429 nan 8.380 nan 0.000 0.471 25 A N 0.906 123.712 122.820 -0.022 0.000 2.783 25 A HA -0.221 4.099 4.320 0.000 0.000 0.292 25 A C 0.298 177.876 177.584 -0.010 0.000 1.495 25 A CA 0.862 52.897 52.037 -0.003 0.000 0.787 25 A CB -2.106 16.898 19.000 0.007 0.000 1.017 25 A HN 0.258 nan 8.150 nan 0.000 0.516 26 D N 1.077 121.467 120.400 -0.018 0.000 2.801 26 D HA 0.371 5.011 4.640 0.000 0.000 0.232 26 D C 0.737 177.031 176.300 -0.011 0.000 1.128 26 D CA 1.230 55.220 54.000 -0.017 0.000 1.003 26 D CB -0.487 40.299 40.800 -0.023 0.000 1.110 26 D HN 0.820 nan 8.370 nan 0.000 0.477 27 T N -3.459 111.091 114.554 -0.007 0.000 2.901 27 T HA 0.358 4.708 4.350 0.000 0.000 0.293 27 T C 1.143 175.840 174.700 -0.005 0.000 1.084 27 T CA -0.721 61.377 62.100 -0.004 0.000 1.008 27 T CB 1.541 70.409 68.868 -0.000 0.000 1.170 27 T HN -0.155 nan 8.240 nan 0.000 0.509 28 S N 0.929 116.627 115.700 -0.004 0.000 2.481 28 S HA 0.190 4.660 4.470 0.000 0.000 0.231 28 S C 0.977 175.575 174.600 -0.004 0.000 0.996 28 S CA 0.398 58.595 58.200 -0.004 0.000 0.942 28 S CB -0.350 62.847 63.200 -0.004 0.000 0.768 28 S HN 1.132 nan 8.310 nan 0.000 0.520 29 S N -0.362 115.336 115.700 -0.003 0.000 2.579 29 S HA 0.457 4.927 4.470 0.000 0.000 0.272 29 S C 0.216 174.814 174.600 -0.003 0.000 1.141 29 S CA -0.857 57.341 58.200 -0.003 0.000 0.843 29 S CB 1.911 65.109 63.200 -0.002 0.000 1.122 29 S HN 0.123 nan 8.310 nan 0.000 0.468 30 E N 0.584 120.781 120.200 -0.005 0.000 2.077 30 E HA -0.223 4.127 4.350 0.000 0.000 0.193 30 E C 1.512 178.111 176.600 -0.003 0.000 0.989 30 E CA 1.624 58.019 56.400 -0.007 0.000 0.800 30 E CB -0.171 29.522 29.700 -0.013 0.000 0.746 30 E HN 0.723 nan 8.360 nan 0.000 0.452 31 E N 0.941 121.141 120.200 -0.001 0.000 2.118 31 E HA -0.206 4.144 4.350 0.000 0.000 0.195 31 E C 1.670 178.276 176.600 0.010 0.000 0.992 31 E CA 1.641 58.043 56.400 0.004 0.000 0.804 31 E CB -0.020 29.683 29.700 0.004 0.000 0.741 31 E HN 0.384 nan 8.360 nan 0.000 0.458 32 E N -0.472 119.732 120.200 0.007 0.000 2.106 32 E HA -0.160 4.190 4.350 0.000 0.000 0.192 32 E C 1.988 178.599 176.600 0.018 0.000 0.984 32 E CA 0.909 57.315 56.400 0.010 0.000 0.806 32 E CB -0.176 29.526 29.700 0.004 0.000 0.750 32 E HN 0.191 nan 8.360 nan 0.000 0.458 33 L N 0.750 121.983 121.223 0.016 0.000 2.017 33 L HA -0.167 4.173 4.340 0.000 0.000 0.208 33 L C 2.200 179.093 176.870 0.039 0.000 1.073 33 L CA 1.413 56.267 54.840 0.025 0.000 0.745 33 L CB -0.363 41.707 42.059 0.018 0.000 0.894 33 L HN -0.040 nan 8.230 nan 0.000 0.432 34 V N -0.239 119.691 119.914 0.027 0.000 2.332 34 V HA -0.334 3.786 4.120 0.000 0.000 0.248 34 V C 2.582 178.713 176.094 0.062 0.000 1.055 34 V CA 2.133 64.454 62.300 0.034 0.000 1.038 34 V CB -0.755 31.077 31.823 0.015 0.000 0.651 34 V HN 0.469 nan 8.190 nan 0.000 0.450 35 K N -0.229 120.204 120.400 0.055 0.000 2.097 35 K HA -0.106 4.214 4.320 0.000 0.000 0.206 35 K C 2.104 178.770 176.600 0.110 0.000 1.049 35 K CA 1.309 57.638 56.287 0.070 0.000 0.933 35 K CB -0.308 32.216 32.500 0.039 0.000 0.717 35 K HN 0.375 nan 8.250 nan 0.000 0.442 36 L N 0.588 121.870 121.223 0.098 0.000 2.083 36 L HA -0.180 4.160 4.340 0.000 0.000 0.209 36 L C 2.332 179.325 176.870 0.206 0.000 1.083 36 L CA 0.860 55.787 54.840 0.145 0.000 0.752 36 L CB -0.480 41.630 42.059 0.086 0.000 0.899 36 L HN -0.005 nan 8.230 nan 0.000 0.433 37 V N -0.678 119.331 119.914 0.158 0.000 2.358 37 V HA -0.258 3.862 4.120 0.000 0.000 0.246 37 V C 2.554 178.795 176.094 0.245 0.000 1.047 37 V CA 2.235 64.648 62.300 0.188 0.000 1.035 37 V CB -0.699 31.222 31.823 0.162 0.000 0.658 37 V HN 0.459 nan 8.190 nan 0.000 0.452 38 T N -1.200 113.468 114.554 0.191 0.000 2.720 38 T HA -0.262 4.088 4.350 0.000 0.000 0.268 38 T C 1.864 176.691 174.700 0.211 0.000 1.037 38 T CA 1.894 64.099 62.100 0.174 0.000 1.144 38 T CB -0.445 68.503 68.868 0.132 0.000 0.864 38 T HN 0.623 nan 8.240 nan 0.000 0.444 39 H N -0.249 118.906 119.070 0.141 0.000 2.321 39 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 39 H C 2.258 177.690 175.328 0.174 0.000 1.087 39 H CA 1.649 57.782 56.048 0.142 0.000 1.319 39 H CB -0.365 29.480 29.762 0.140 0.000 1.379 39 H HN 0.407 nan 8.280 nan 0.000 0.501 40 F N 2.042 122.019 119.950 0.046 0.000 2.091 40 F HA -0.227 4.300 4.527 0.000 0.000 0.299 40 F C 2.430 178.236 175.800 0.010 0.000 1.103 40 F CA 2.058 60.066 58.000 0.013 0.000 1.228 40 F CB -0.216 38.797 39.000 0.021 0.000 0.984 40 F HN 0.219 nan 8.300 nan 0.000 0.477 41 E N -0.146 120.137 120.200 0.138 0.000 2.110 41 E HA -0.223 4.127 4.350 0.000 0.000 0.193 41 E C 2.089 178.636 176.600 -0.088 0.000 0.988 41 E CA 1.612 58.026 56.400 0.023 0.000 0.804 41 E CB -0.256 29.518 29.700 0.124 0.000 0.745 41 E HN 0.631 nan 8.360 nan 0.000 0.458 42 E N 0.039 120.205 120.200 -0.058 0.000 2.107 42 E HA -0.114 4.236 4.350 0.000 0.000 0.191 42 E C 2.116 178.640 176.600 -0.126 0.000 0.982 42 E CA 0.697 57.061 56.400 -0.060 0.000 0.809 42 E CB 0.068 29.770 29.700 0.004 0.000 0.756 42 E HN 0.181 nan 8.360 nan 0.000 0.459 43 M N 0.635 120.094 119.600 -0.235 0.000 2.099 43 M HA -0.113 4.367 4.480 0.000 0.000 0.262 43 M C 2.699 178.842 176.300 -0.262 0.000 1.067 43 M CA 1.858 57.008 55.300 -0.250 0.000 1.124 43 M CB -1.441 30.962 32.600 -0.328 0.000 1.353 43 M HN 0.217 nan 8.290 nan 0.000 0.410 44 T N -2.198 112.139 114.554 -0.361 0.000 2.857 44 T HA -0.074 4.276 4.350 0.000 0.000 0.266 44 T C 0.829 175.425 174.700 -0.174 0.000 1.048 44 T CA 1.213 63.102 62.100 -0.352 0.000 1.139 44 T CB -0.283 68.256 68.868 -0.548 0.000 0.874 44 T HN 0.553 nan 8.240 nan 0.000 0.455 45 E N -0.450 119.654 120.200 -0.160 0.000 3.170 45 E HA -0.257 4.093 4.350 0.000 0.000 0.284 45 E C -0.024 176.395 176.600 -0.302 0.000 0.967 45 E CA 0.653 56.997 56.400 -0.094 0.000 0.919 45 E CB -2.321 27.415 29.700 0.060 0.000 1.469 45 E HN 0.886 nan 8.360 nan 0.000 0.444 46 H N 0.793 119.508 119.070 -0.592 0.000 2.722 46 H HA 0.078 4.634 4.556 -0.000 0.000 0.328 46 H C -1.125 173.863 175.328 -0.568 0.000 1.067 46 H CA -1.275 54.161 56.048 -1.020 0.000 1.447 46 H CB 1.013 30.302 29.762 -0.787 0.000 1.469 46 H HN -0.138 nan 8.280 nan 0.000 0.544 47 P HA -0.104 nan 4.420 nan 0.000 0.222 47 P C 0.918 178.214 177.300 -0.007 0.000 1.147 47 P CA 0.862 63.850 63.100 -0.186 0.000 0.790 47 P CB 0.425 32.021 31.700 -0.174 0.000 0.780 48 S N -1.004 114.807 115.700 0.186 0.000 2.461 48 S HA 0.177 4.647 4.470 0.000 0.000 0.228 48 S C 1.569 176.222 174.600 0.089 0.000 1.005 48 S CA 0.818 59.097 58.200 0.132 0.000 0.942 48 S CB -0.887 62.369 63.200 0.094 0.000 0.776 48 S HN 0.462 nan 8.310 nan 0.000 0.514 49 G N 1.828 110.678 108.800 0.084 0.000 2.611 49 G HA2 -0.408 3.552 3.960 0.000 0.000 0.301 49 G HA3 -0.408 3.552 3.960 0.000 0.000 0.301 49 G C 1.119 176.162 174.900 0.239 0.000 1.233 49 G CA 0.989 46.168 45.100 0.131 0.000 0.993 49 G HN 0.925 nan 8.290 nan 0.000 0.553 50 S N 0.509 116.354 115.700 0.241 0.000 2.500 50 S HA 0.237 4.707 4.470 0.000 0.000 0.239 50 S C 2.524 177.272 174.600 0.246 0.000 0.989 50 S CA 1.671 60.024 58.200 0.255 0.000 0.951 50 S CB -0.387 62.984 63.200 0.285 0.000 0.759 50 S HN 2.010 nan 8.310 nan 0.000 0.523 51 A N 2.124 125.072 122.820 0.213 0.000 2.019 51 A HA 0.120 4.440 4.320 0.000 0.000 0.219 51 A C 2.180 179.822 177.584 0.096 0.000 1.164 51 A CA 1.177 53.354 52.037 0.232 0.000 0.644 51 A CB -0.796 18.308 19.000 0.174 0.000 0.805 51 A HN 0.579 nan 8.150 nan 0.000 0.449 52 L N -0.903 120.329 121.223 0.014 0.000 2.127 52 L HA -0.206 4.134 4.340 0.000 0.000 0.211 52 L C 2.311 179.075 176.870 -0.177 0.000 1.089 52 L CA 1.376 56.169 54.840 -0.078 0.000 0.757 52 L CB -0.498 41.525 42.059 -0.060 0.000 0.899 52 L HN 0.414 nan 8.230 nan 0.000 0.434 53 I N -2.438 117.948 120.570 -0.306 0.000 2.585 53 I HA -0.196 3.974 4.170 0.000 0.000 0.254 53 I C 1.748 177.430 176.117 -0.725 0.000 1.129 53 I CA 1.139 62.049 61.300 -0.649 0.000 1.455 53 I CB 0.002 37.380 38.000 -1.037 0.000 1.111 53 I HN 0.102 nan 8.210 nan 0.000 0.433 54 Y N -1.773 118.419 120.300 -0.181 0.000 2.535 54 Y HA 0.177 4.727 4.550 0.000 0.000 0.264 54 Y C 0.098 175.582 175.900 -0.693 0.000 1.087 54 Y CA -0.183 57.688 58.100 -0.381 0.000 1.285 54 Y CB 0.565 38.836 38.460 -0.316 0.000 1.200 54 Y HN -0.047 nan 8.280 nan 0.000 0.514 55 Y N 1.482 121.823 120.300 0.068 0.000 2.490 55 Y HA 0.346 4.896 4.550 -0.000 0.000 0.346 55 Y C -2.600 173.304 175.900 0.006 0.000 1.023 55 Y CA -3.182 54.942 58.100 0.040 0.000 1.142 55 Y CB 0.151 38.640 38.460 0.050 0.000 1.126 55 Y HN -0.121 nan 8.280 nan 0.000 0.647 56 P HA 0.069 nan 4.420 nan 0.000 0.268 56 P C -0.292 177.039 177.300 0.051 0.000 1.205 56 P CA -0.172 62.941 63.100 0.021 0.000 0.771 56 P CB 1.343 33.028 31.700 -0.024 0.000 0.858 57 K N 1.535 121.964 120.400 0.047 0.000 2.258 57 K HA 0.098 4.418 4.320 0.000 0.000 0.264 57 K C 0.647 177.270 176.600 0.037 0.000 1.007 57 K CA -0.412 55.905 56.287 0.050 0.000 0.941 57 K CB 0.312 32.845 32.500 0.054 0.000 0.966 57 K HN 0.422 nan 8.250 nan 0.000 0.480 58 E N 0.595 120.817 120.200 0.037 0.000 2.558 58 E HA -0.094 4.256 4.350 0.000 0.000 0.255 58 E C 1.053 177.669 176.600 0.027 0.000 0.968 58 E CA 1.243 57.660 56.400 0.029 0.000 0.939 58 E CB 0.482 30.199 29.700 0.028 0.000 0.921 58 E HN 0.871 nan 8.360 nan 0.000 0.477 59 G N 3.907 112.720 108.800 0.021 0.000 2.241 59 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 59 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 59 G C 0.064 174.975 174.900 0.020 0.000 0.998 59 G CA 0.200 45.312 45.100 0.020 0.000 0.621 59 G HN 0.523 nan 8.290 nan 0.000 0.519 60 D N 1.228 121.640 120.400 0.019 0.000 2.345 60 D HA 0.463 5.103 4.640 0.000 0.000 0.247 60 D C -0.165 176.134 176.300 -0.002 0.000 1.108 60 D CA -0.104 53.904 54.000 0.015 0.000 0.894 60 D CB 1.206 42.014 40.800 0.014 0.000 1.203 60 D HN 0.180 nan 8.370 nan 0.000 0.430 61 D N 1.031 121.430 120.400 -0.002 0.000 2.347 61 D HA 0.043 4.683 4.640 0.000 0.000 0.235 61 D C -0.055 176.224 176.300 -0.035 0.000 1.149 61 D CA -0.529 53.463 54.000 -0.014 0.000 0.850 61 D CB 0.636 41.435 40.800 -0.001 0.000 1.061 61 D HN 0.251 nan 8.370 nan 0.000 0.487 62 D N 1.257 121.622 120.400 -0.059 0.000 2.358 62 D HA -0.018 4.622 4.640 0.000 0.000 0.224 62 D C 0.248 176.479 176.300 -0.116 0.000 1.123 62 D CA -0.392 53.547 54.000 -0.101 0.000 0.833 62 D CB -0.418 40.306 40.800 -0.128 0.000 0.946 62 D HN 0.179 nan 8.370 nan 0.000 0.505 63 S N -0.126 115.525 115.700 -0.082 0.000 2.584 63 S HA 0.183 4.653 4.470 0.000 0.000 0.270 63 S C -1.478 173.068 174.600 -0.090 0.000 1.346 63 S CA -0.808 57.343 58.200 -0.081 0.000 1.018 63 S CB 1.393 64.562 63.200 -0.052 0.000 0.899 63 S HN -0.190 nan 8.310 nan 0.000 0.542 64 P HA -0.174 nan 4.420 nan 0.000 0.216 64 P C 1.921 179.189 177.300 -0.052 0.000 1.157 64 P CA 2.059 65.096 63.100 -0.105 0.000 0.880 64 P CB -0.296 31.341 31.700 -0.106 0.000 0.791 65 S N -1.176 114.506 115.700 -0.031 0.000 2.383 65 S HA -0.079 4.391 4.470 0.000 0.000 0.227 65 S C 2.329 176.944 174.600 0.026 0.000 1.026 65 S CA 1.358 59.560 58.200 0.003 0.000 0.981 65 S CB -1.943 61.257 63.200 0.000 0.000 0.818 65 S HN 0.216 nan 8.310 nan 0.000 0.472 66 G N 1.965 110.769 108.800 0.007 0.000 2.418 66 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 66 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 66 G C 1.415 176.338 174.900 0.038 0.000 1.158 66 G CA 0.969 46.079 45.100 0.017 0.000 0.771 66 G HN 0.566 nan 8.290 nan 0.000 0.545 67 I N 0.332 120.913 120.570 0.018 0.000 2.226 67 I HA -0.147 4.023 4.170 0.000 0.000 0.245 67 I C 2.767 178.994 176.117 0.184 0.000 1.100 67 I CA 0.457 61.790 61.300 0.055 0.000 1.374 67 I CB -0.220 37.762 38.000 -0.030 0.000 1.057 67 I HN 0.021 nan 8.210 nan 0.000 0.413 68 V N 1.250 121.285 119.914 0.201 0.000 2.343 68 V HA -0.313 3.807 4.120 0.000 0.000 0.247 68 V C 2.308 178.582 176.094 0.300 0.000 1.051 68 V CA 2.225 64.737 62.300 0.354 0.000 1.036 68 V CB -0.988 31.000 31.823 0.275 0.000 0.654 68 V HN 0.576 nan 8.190 nan 0.000 0.451 69 N N 0.107 118.921 118.700 0.191 0.000 2.084 69 N HA -0.197 4.543 4.740 0.000 0.000 0.190 69 N C 1.791 177.403 175.510 0.169 0.000 1.030 69 N CA 2.178 55.325 53.050 0.163 0.000 0.849 69 N CB -0.078 38.474 38.487 0.108 0.000 1.012 69 N HN 0.474 nan 8.380 nan 0.000 0.423 70 T N 0.895 115.541 114.554 0.155 0.000 2.684 70 T HA -0.077 4.273 4.350 0.000 0.000 0.267 70 T C 2.059 176.896 174.700 0.228 0.000 1.036 70 T CA 1.223 63.419 62.100 0.160 0.000 1.148 70 T CB -0.267 68.651 68.868 0.083 0.000 0.863 70 T HN 0.056 nan 8.240 nan 0.000 0.436 71 V N 1.418 121.466 119.914 0.223 0.000 2.295 71 V HA -0.181 3.939 4.120 0.000 0.000 0.246 71 V C 2.505 178.708 176.094 0.182 0.000 1.049 71 V CA 1.771 64.205 62.300 0.224 0.000 1.024 71 V CB -0.536 31.417 31.823 0.217 0.000 0.648 71 V HN 0.439 nan 8.190 nan 0.000 0.447 72 K N -0.542 119.960 120.400 0.171 0.000 2.009 72 K HA -0.257 4.063 4.320 0.000 0.000 0.210 72 K C 2.331 178.976 176.600 0.075 0.000 1.049 72 K CA 1.741 58.082 56.287 0.090 0.000 0.929 72 K CB -0.134 32.514 32.500 0.246 0.000 0.714 72 K HN 0.347 nan 8.250 nan 0.000 0.440 73 Q N -0.519 119.360 119.800 0.132 0.000 2.119 73 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 73 Q C 1.725 177.787 176.000 0.104 0.000 0.972 73 Q CA 1.503 57.368 55.803 0.102 0.000 0.847 73 Q CB -0.486 28.322 28.738 0.117 0.000 0.903 73 Q HN 0.523 nan 8.270 nan 0.000 0.433 74 W N 1.772 123.094 121.300 0.035 0.000 2.379 74 W HA -0.125 4.535 4.660 0.000 0.000 0.307 74 W C 2.141 178.629 176.519 -0.052 0.000 1.200 74 W CA 1.409 58.764 57.345 0.017 0.000 1.297 74 W CB 0.002 29.530 29.460 0.114 0.000 1.140 74 W HN 0.023 nan 8.180 nan 0.000 0.507 75 R N 0.001 120.555 120.500 0.089 0.000 2.081 75 R HA -0.148 4.192 4.340 0.000 0.000 0.235 75 R C 2.393 178.532 176.300 -0.268 0.000 1.131 75 R CA 1.559 57.572 56.100 -0.144 0.000 0.960 75 R CB -1.002 29.243 30.300 -0.092 0.000 0.856 75 R HN 0.263 nan 8.270 nan 0.000 0.436 76 A N 1.226 123.938 122.820 -0.181 0.000 1.902 76 A HA -0.116 4.204 4.320 0.000 0.000 0.217 76 A C 2.290 179.752 177.584 -0.203 0.000 1.181 76 A CA 1.789 53.731 52.037 -0.158 0.000 0.623 76 A CB -0.535 18.413 19.000 -0.086 0.000 0.818 76 A HN 0.402 nan 8.150 nan 0.000 0.443 77 A N -0.967 121.700 122.820 -0.254 0.000 2.119 77 A HA 0.027 4.347 4.320 0.000 0.000 0.216 77 A C 1.297 178.646 177.584 -0.392 0.000 1.152 77 A CA 0.838 52.712 52.037 -0.272 0.000 0.708 77 A CB -0.230 18.633 19.000 -0.229 0.000 0.805 77 A HN 0.557 nan 8.150 nan 0.000 0.460 78 N N -0.584 117.763 118.700 -0.590 0.000 2.401 78 N HA 0.230 4.970 4.740 0.000 0.000 0.264 78 N C 0.679 175.914 175.510 -0.457 0.000 1.238 78 N CA 0.572 53.215 53.050 -0.678 0.000 0.889 78 N CB 0.802 38.465 38.487 -1.374 0.000 1.196 78 N HN 0.481 nan 8.380 nan 0.000 0.511 79 G N 1.467 110.082 108.800 -0.308 0.000 2.179 79 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 79 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 79 G C 0.000 174.794 174.900 -0.178 0.000 1.010 79 G CA 0.427 45.405 45.100 -0.203 0.000 0.736 79 G HN 0.138 nan 8.290 nan 0.000 0.513 80 K N 0.879 121.152 120.400 -0.212 0.000 2.110 80 K HA 0.581 4.901 4.320 0.000 0.000 0.263 80 K C 0.924 177.435 176.600 -0.149 0.000 0.975 80 K CA 0.010 56.200 56.287 -0.161 0.000 0.895 80 K CB 1.501 33.909 32.500 -0.153 0.000 1.060 80 K HN 0.551 nan 8.250 nan 0.000 0.448 81 S N 0.079 115.706 115.700 -0.122 0.000 2.568 81 S HA 0.321 4.791 4.470 0.000 0.000 0.282 81 S C 0.711 175.195 174.600 -0.193 0.000 1.338 81 S CA -0.425 57.702 58.200 -0.122 0.000 1.045 81 S CB 0.809 63.959 63.200 -0.083 0.000 0.873 81 S HN 0.633 nan 8.310 nan 0.000 0.516 82 G N 0.560 109.245 108.800 -0.192 0.000 2.606 82 G HA2 0.584 4.544 3.960 0.000 0.000 0.262 82 G HA3 0.584 4.544 3.960 0.000 0.000 0.262 82 G C -0.595 174.139 174.900 -0.275 0.000 1.394 82 G CA -1.335 43.574 45.100 -0.318 0.000 1.044 82 G HN 0.644 nan 8.290 nan 0.000 0.553 83 F N 0.153 120.081 119.950 -0.035 0.000 2.450 83 F HA 0.262 4.789 4.527 -0.000 0.000 0.339 83 F C 1.251 177.066 175.800 0.026 0.000 1.146 83 F CA -0.245 57.754 58.000 -0.002 0.000 1.267 83 F CB 0.842 39.852 39.000 0.015 0.000 1.178 83 F HN 0.184 nan 8.300 nan 0.000 0.585 84 K N 2.913 123.475 120.400 0.270 0.000 2.489 84 K HA 0.020 4.340 4.320 0.000 0.000 0.278 84 K C -0.331 176.355 176.600 0.143 0.000 1.000 84 K CA 0.278 56.662 56.287 0.163 0.000 1.012 84 K CB 0.260 32.845 32.500 0.141 0.000 0.903 84 K HN 0.763 nan 8.250 nan 0.000 0.485 85 Q N 0.000 119.857 119.800 0.095 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 85 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481