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 1igv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGPSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.676 176.600 0.126 0.000 0.000 1 K CA 0.000 56.379 56.287 0.153 0.000 0.000 1 K CB 0.000 32.643 32.500 0.239 0.000 0.000 2 S N 0.865 116.632 115.700 0.112 0.000 2.584 2 S HA 0.214 4.679 4.470 -0.009 0.000 0.270 2 S C -1.945 172.743 174.600 0.147 0.000 1.346 2 S CA -0.724 57.537 58.200 0.101 0.000 1.018 2 S CB 0.781 64.030 63.200 0.082 0.000 0.899 2 S HN 0.340 nan 8.310 nan 0.000 0.542 3 P HA -0.053 nan 4.420 nan 0.000 0.217 3 P C 1.058 178.498 177.300 0.233 0.000 1.150 3 P CA 1.150 64.398 63.100 0.246 0.000 0.832 3 P CB 0.008 31.827 31.700 0.198 0.000 0.787 4 E N -0.178 120.101 120.200 0.131 0.000 2.077 4 E HA -0.184 4.161 4.350 -0.009 0.000 0.193 4 E C 1.973 178.628 176.600 0.091 0.000 0.989 4 E CA 1.215 57.659 56.400 0.073 0.000 0.800 4 E CB -0.705 29.025 29.700 0.050 0.000 0.746 4 E HN 0.398 nan 8.360 nan 0.000 0.452 5 E N 0.224 120.499 120.200 0.125 0.000 2.051 5 E HA -0.137 4.207 4.350 -0.009 0.000 0.192 5 E C 2.128 178.866 176.600 0.230 0.000 0.991 5 E CA 0.770 57.257 56.400 0.145 0.000 0.799 5 E CB -0.152 29.633 29.700 0.141 0.000 0.748 5 E HN 0.212 nan 8.360 nan 0.000 0.449 6 L N 0.887 122.303 121.223 0.322 0.000 2.079 6 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 6 L C 2.544 179.747 176.870 0.554 0.000 1.081 6 L CA 1.118 56.278 54.840 0.533 0.000 0.752 6 L CB -0.383 42.017 42.059 0.568 0.000 0.896 6 L HN 0.056 nan 8.230 nan 0.000 0.433 7 K N 0.622 121.153 120.400 0.218 0.000 2.057 7 K HA -0.104 4.211 4.320 -0.009 0.000 0.207 7 K C 1.967 178.570 176.600 0.005 0.000 1.049 7 K CA 1.487 57.626 56.287 -0.247 0.000 0.931 7 K CB -0.640 31.532 32.500 -0.547 0.000 0.714 7 K HN 0.210 nan 8.250 nan 0.000 0.440 8 G N 0.664 109.504 108.800 0.067 0.000 2.418 8 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.217 8 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.217 8 G C 1.600 176.585 174.900 0.141 0.000 1.158 8 G CA 1.129 46.275 45.100 0.078 0.000 0.771 8 G HN 0.320 nan 8.290 nan 0.000 0.545 9 I N -0.453 120.259 120.570 0.237 0.000 2.163 9 I HA -0.085 4.080 4.170 -0.009 0.000 0.240 9 I C 2.395 178.713 176.117 0.334 0.000 1.081 9 I CA 1.000 62.492 61.300 0.322 0.000 1.353 9 I CB -0.284 37.963 38.000 0.412 0.000 1.054 9 I HN 0.191 nan 8.210 nan 0.000 0.407 10 F N 2.008 122.017 119.950 0.097 0.000 2.065 10 F HA -0.310 4.212 4.527 -0.007 0.000 0.298 10 F C 2.485 178.277 175.800 -0.014 0.000 1.112 10 F CA 2.064 59.989 58.000 -0.124 0.000 1.212 10 F CB -0.328 38.627 39.000 -0.075 0.000 0.975 10 F HN 0.066 nan 8.300 nan 0.000 0.476 11 E N 0.127 120.464 120.200 0.228 0.000 2.118 11 E HA -0.287 4.058 4.350 -0.009 0.000 0.195 11 E C 2.225 178.808 176.600 -0.028 0.000 0.992 11 E CA 1.395 57.851 56.400 0.093 0.000 0.804 11 E CB -0.362 29.384 29.700 0.077 0.000 0.741 11 E HN 0.464 nan 8.360 nan 0.000 0.458 12 K N 0.585 120.968 120.400 -0.029 0.000 2.057 12 K HA -0.190 4.124 4.320 -0.009 0.000 0.207 12 K C 1.666 178.098 176.600 -0.280 0.000 1.049 12 K CA 1.420 57.608 56.287 -0.165 0.000 0.931 12 K CB -0.088 32.289 32.500 -0.205 0.000 0.714 12 K HN 0.165 nan 8.250 nan 0.000 0.440 13 Y N 0.024 120.237 120.300 -0.146 0.000 2.365 13 Y HA 0.108 4.653 4.550 -0.009 0.000 0.293 13 Y C 2.368 178.133 175.900 -0.225 0.000 1.119 13 Y CA 0.730 58.727 58.100 -0.171 0.000 1.203 13 Y CB -0.150 38.204 38.460 -0.177 0.000 1.026 13 Y HN 0.173 nan 8.280 nan 0.000 0.549 14 A N 0.218 122.917 122.820 -0.202 0.000 1.969 14 A HA -0.048 4.266 4.320 -0.009 0.000 0.218 14 A C 2.332 179.846 177.584 -0.117 0.000 1.169 14 A CA 1.426 53.312 52.037 -0.251 0.000 0.635 14 A CB -0.996 17.747 19.000 -0.428 0.000 0.810 14 A HN 0.363 nan 8.150 nan 0.000 0.445 15 A N -0.352 122.410 122.820 -0.097 0.000 2.121 15 A HA -0.075 4.239 4.320 -0.009 0.000 0.218 15 A C 1.990 179.537 177.584 -0.062 0.000 1.154 15 A CA 1.398 53.395 52.037 -0.067 0.000 0.679 15 A CB -0.297 18.661 19.000 -0.069 0.000 0.795 15 A HN 0.348 nan 8.150 nan 0.000 0.458 16 K N 0.262 120.621 120.400 -0.069 0.000 2.044 16 K HA -0.148 4.167 4.320 -0.009 0.000 0.210 16 K C 0.796 177.376 176.600 -0.034 0.000 1.049 16 K CA 1.728 57.984 56.287 -0.052 0.000 0.927 16 K CB -0.132 32.348 32.500 -0.034 0.000 0.713 16 K HN 0.891 nan 8.250 nan 0.000 0.443 17 E N -2.174 118.008 120.200 -0.030 0.000 2.429 17 E HA 0.340 4.685 4.350 -0.009 0.000 0.280 17 E C 0.220 176.812 176.600 -0.014 0.000 1.068 17 E CA -0.066 56.323 56.400 -0.019 0.000 0.837 17 E CB 0.828 30.520 29.700 -0.014 0.000 1.357 17 E HN 0.171 nan 8.360 nan 0.000 0.455 18 G N 1.511 110.308 108.800 -0.005 0.000 2.547 18 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.271 18 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.271 18 G C -0.461 174.443 174.900 0.007 0.000 1.209 18 G CA 0.304 45.406 45.100 0.004 0.000 0.959 18 G HN 0.746 nan 8.290 nan 0.000 0.563 19 D N 2.458 122.869 120.400 0.018 0.000 2.371 19 D HA 0.292 4.927 4.640 -0.009 0.000 0.256 19 D C -0.470 175.847 176.300 0.028 0.000 1.193 19 D CA -0.721 53.297 54.000 0.031 0.000 0.881 19 D CB 1.292 42.121 40.800 0.049 0.000 1.143 19 D HN 0.139 nan 8.370 nan 0.000 0.473 20 P HA -0.034 nan 4.420 nan 0.000 0.239 20 P C 0.233 177.589 177.300 0.094 0.000 1.184 20 P CA 0.438 63.555 63.100 0.029 0.000 0.760 20 P CB 0.498 32.212 31.700 0.025 0.000 0.884 21 N N -0.438 118.344 118.700 0.136 0.000 2.214 21 N HA 0.099 4.834 4.740 -0.009 0.000 0.214 21 N C 0.311 176.042 175.510 0.368 0.000 1.132 21 N CA 0.173 53.380 53.050 0.261 0.000 0.856 21 N CB 0.635 39.222 38.487 0.167 0.000 1.020 21 N HN 0.285 nan 8.380 nan 0.000 0.509 22 Q N 0.361 120.300 119.800 0.232 0.000 2.495 22 Q HA 0.452 4.787 4.340 -0.009 0.000 0.287 22 Q C -1.235 174.754 176.000 -0.019 0.000 1.078 22 Q CA -0.720 55.213 55.803 0.217 0.000 0.793 22 Q CB 2.630 31.451 28.738 0.138 0.000 1.459 22 Q HN -0.023 nan 8.270 nan 0.000 0.422 23 L N 1.004 122.233 121.223 0.010 0.000 2.409 23 L HA 0.419 4.754 4.340 -0.009 0.000 0.272 23 L C -0.258 176.680 176.870 0.113 0.000 0.980 23 L CA -0.080 54.704 54.840 -0.095 0.000 0.826 23 L CB 1.880 43.815 42.059 -0.207 0.000 1.268 23 L HN 0.803 nan 8.230 nan 0.000 0.407 24 S N 2.834 118.573 115.700 0.064 0.000 2.655 24 S HA 0.300 4.765 4.470 -0.009 0.000 0.265 24 S C 1.088 175.683 174.600 -0.008 0.000 1.240 24 S CA -0.216 58.038 58.200 0.090 0.000 0.986 24 S CB 0.898 64.106 63.200 0.013 0.000 0.985 24 S HN 0.664 nan 8.310 nan 0.000 0.562 25 K N 0.638 120.870 120.400 -0.280 0.000 2.097 25 K HA -0.131 4.183 4.320 -0.009 0.000 0.206 25 K C 1.937 178.383 176.600 -0.257 0.000 1.049 25 K CA 1.668 57.607 56.287 -0.581 0.000 0.933 25 K CB -0.235 31.714 32.500 -0.919 0.000 0.717 25 K HN 0.732 nan 8.250 nan 0.000 0.442 26 E N 0.275 120.379 120.200 -0.160 0.000 2.106 26 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 26 E C 1.921 178.485 176.600 -0.060 0.000 0.984 26 E CA 1.165 57.509 56.400 -0.094 0.000 0.806 26 E CB -0.015 29.647 29.700 -0.064 0.000 0.750 26 E HN 0.447 nan 8.360 nan 0.000 0.458 27 E N 0.743 120.914 120.200 -0.049 0.000 2.110 27 E HA -0.184 4.160 4.350 -0.009 0.000 0.193 27 E C 2.091 178.640 176.600 -0.085 0.000 0.988 27 E CA 0.600 56.982 56.400 -0.030 0.000 0.804 27 E CB -0.030 29.650 29.700 -0.034 0.000 0.745 27 E HN 0.074 nan 8.360 nan 0.000 0.458 28 L N 1.551 122.737 121.223 -0.062 0.000 2.056 28 L HA -0.141 4.194 4.340 -0.009 0.000 0.207 28 L C 1.812 178.659 176.870 -0.038 0.000 1.078 28 L CA 1.814 56.642 54.840 -0.020 0.000 0.749 28 L CB -0.156 41.977 42.059 0.124 0.000 0.901 28 L HN -0.122 nan 8.230 nan 0.000 0.433 29 K N -0.624 119.745 120.400 -0.052 0.000 2.032 29 K HA -0.175 4.140 4.320 -0.009 0.000 0.209 29 K C 2.111 178.687 176.600 -0.040 0.000 1.048 29 K CA 1.890 58.154 56.287 -0.038 0.000 0.927 29 K CB -0.386 32.085 32.500 -0.049 0.000 0.712 29 K HN 0.324 nan 8.250 nan 0.000 0.441 30 L N 0.972 122.164 121.223 -0.052 0.000 2.046 30 L HA -0.185 4.150 4.340 -0.009 0.000 0.208 30 L C 2.441 179.217 176.870 -0.158 0.000 1.077 30 L CA 0.814 55.636 54.840 -0.031 0.000 0.747 30 L CB -0.320 41.773 42.059 0.057 0.000 0.896 30 L HN 0.242 nan 8.230 nan 0.000 0.432 31 L N -0.434 120.524 121.223 -0.441 0.000 2.012 31 L HA -0.264 4.070 4.340 -0.009 0.000 0.210 31 L C 2.471 179.243 176.870 -0.163 0.000 1.073 31 L CA 1.511 55.863 54.840 -0.814 0.000 0.748 31 L CB -0.099 41.464 42.059 -0.827 0.000 0.891 31 L HN 0.203 nan 8.230 nan 0.000 0.431 32 L N -0.661 120.573 121.223 0.019 0.000 2.027 32 L HA -0.251 4.084 4.340 -0.009 0.000 0.206 32 L C 2.722 179.666 176.870 0.122 0.000 1.074 32 L CA 1.588 56.533 54.840 0.175 0.000 0.745 32 L CB -0.748 41.380 42.059 0.115 0.000 0.898 32 L HN 0.466 nan 8.230 nan 0.000 0.433 33 Q N -0.318 119.513 119.800 0.051 0.000 2.112 33 Q HA -0.282 4.053 4.340 -0.009 0.000 0.206 33 Q C 2.160 178.186 176.000 0.044 0.000 0.987 33 Q CA 2.642 58.471 55.803 0.044 0.000 0.858 33 Q CB -0.056 28.698 28.738 0.026 0.000 0.905 33 Q HN 0.512 nan 8.270 nan 0.000 0.420 34 T N -1.828 112.749 114.554 0.039 0.000 3.044 34 T HA 0.023 4.367 4.350 -0.009 0.000 0.255 34 T C 1.348 176.052 174.700 0.007 0.000 1.073 34 T CA 0.606 62.734 62.100 0.046 0.000 1.125 34 T CB 0.173 69.101 68.868 0.100 0.000 0.908 34 T HN 0.228 nan 8.240 nan 0.000 0.480 35 E N 0.146 120.331 120.200 -0.025 0.000 2.251 35 E HA 0.190 4.535 4.350 -0.009 0.000 0.194 35 E C -0.281 176.028 176.600 -0.484 0.000 0.964 35 E CA 0.480 56.731 56.400 -0.249 0.000 0.868 35 E CB 0.277 29.795 29.700 -0.303 0.000 0.828 35 E HN 0.652 nan 8.360 nan 0.000 0.481 36 F N 1.132 121.104 119.950 0.037 0.000 2.566 36 F HA 0.241 4.764 4.527 -0.007 0.000 0.347 36 F C -1.758 174.054 175.800 0.020 0.000 1.515 36 F CA -1.636 56.383 58.000 0.032 0.000 1.103 36 F CB 1.379 40.399 39.000 0.034 0.000 1.385 36 F HN -0.130 nan 8.300 nan 0.000 0.560 37 P HA -0.236 nan 4.420 nan 0.000 0.217 37 P C 1.654 179.004 177.300 0.083 0.000 1.148 37 P CA 1.854 65.006 63.100 0.087 0.000 0.828 37 P CB 0.127 31.856 31.700 0.049 0.000 0.783 38 S N -0.376 115.380 115.700 0.093 0.000 2.447 38 S HA -0.060 4.405 4.470 -0.009 0.000 0.233 38 S C 2.026 176.667 174.600 0.069 0.000 1.006 38 S CA 0.644 58.888 58.200 0.072 0.000 0.957 38 S CB -1.478 61.764 63.200 0.071 0.000 0.773 38 S HN 0.123 nan 8.310 nan 0.000 0.507 39 L N 0.199 121.479 121.223 0.094 0.000 2.478 39 L HA 0.269 4.604 4.340 -0.009 0.000 0.223 39 L C 1.381 178.272 176.870 0.035 0.000 1.140 39 L CA 0.527 55.397 54.840 0.050 0.000 0.842 39 L CB -0.316 41.756 42.059 0.022 0.000 0.953 39 L HN 0.333 nan 8.230 nan 0.000 0.452 40 L N 0.060 121.312 121.223 0.048 0.000 2.783 40 L HA 0.148 4.482 4.340 -0.009 0.000 0.236 40 L C 0.191 177.075 176.870 0.024 0.000 1.225 40 L CA -0.001 54.859 54.840 0.033 0.000 1.026 40 L CB -0.129 41.953 42.059 0.038 0.000 1.314 40 L HN 0.057 nan 8.230 nan 0.000 0.489 41 K N 0.383 120.797 120.400 0.023 0.000 2.118 41 K HA 0.655 4.969 4.320 -0.009 0.000 0.254 41 K C 0.549 177.156 176.600 0.011 0.000 0.961 41 K CA 0.054 56.352 56.287 0.017 0.000 0.876 41 K CB 1.785 34.296 32.500 0.019 0.000 1.077 41 K HN 0.143 nan 8.250 nan 0.000 0.440 42 G N 2.610 111.415 108.800 0.009 0.000 2.749 42 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.242 42 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.242 42 G C -2.167 172.736 174.900 0.005 0.000 1.364 42 G CA -0.847 44.257 45.100 0.006 0.000 0.888 42 G HN 0.528 nan 8.290 nan 0.000 0.566 43 P HA 0.362 nan 4.420 nan 0.000 0.263 43 P C -0.185 177.117 177.300 0.003 0.000 1.195 43 P CA 0.457 63.559 63.100 0.003 0.000 0.762 43 P CB 1.174 32.875 31.700 0.002 0.000 0.799 44 S N 1.344 117.047 115.700 0.004 0.000 2.578 44 S HA 0.387 4.852 4.470 -0.009 0.000 0.283 44 S C 1.057 175.661 174.600 0.007 0.000 1.195 44 S CA -0.355 57.848 58.200 0.005 0.000 1.050 44 S CB 0.431 63.635 63.200 0.007 0.000 1.012 44 S HN 0.585 nan 8.310 nan 0.000 0.511 45 T N 2.577 117.135 114.554 0.008 0.000 3.129 45 T HA 0.147 4.491 4.350 -0.009 0.000 0.267 45 T C 1.443 176.160 174.700 0.028 0.000 1.018 45 T CA -0.241 61.866 62.100 0.012 0.000 0.903 45 T CB -0.008 68.861 68.868 0.001 0.000 1.067 45 T HN 0.406 nan 8.240 nan 0.000 0.549 46 L N 2.328 123.572 121.223 0.033 0.000 1.989 46 L HA -0.042 4.293 4.340 -0.009 0.000 0.211 46 L C 1.814 178.750 176.870 0.109 0.000 1.071 46 L CA 2.050 56.928 54.840 0.065 0.000 0.749 46 L CB -0.581 41.505 42.059 0.044 0.000 0.890 46 L HN 0.158 nan 8.230 nan 0.000 0.431 47 D N -0.775 119.668 120.400 0.072 0.000 2.178 47 D HA -0.176 4.459 4.640 -0.009 0.000 0.202 47 D C 1.973 178.343 176.300 0.116 0.000 0.974 47 D CA 1.268 55.324 54.000 0.094 0.000 0.841 47 D CB 0.045 40.868 40.800 0.038 0.000 0.953 47 D HN 0.464 nan 8.370 nan 0.000 0.478 48 E N 0.775 121.019 120.200 0.072 0.000 2.047 48 E HA -0.038 4.306 4.350 -0.009 0.000 0.191 48 E C 2.378 179.010 176.600 0.053 0.000 0.987 48 E CA 0.292 56.724 56.400 0.053 0.000 0.799 48 E CB -0.327 29.389 29.700 0.027 0.000 0.752 48 E HN 0.218 nan 8.360 nan 0.000 0.449 49 L N -0.370 120.884 121.223 0.052 0.000 2.017 49 L HA -0.156 4.178 4.340 -0.009 0.000 0.208 49 L C 2.233 179.117 176.870 0.024 0.000 1.073 49 L CA 1.033 55.886 54.840 0.022 0.000 0.745 49 L CB -0.354 41.712 42.059 0.011 0.000 0.894 49 L HN 0.136 nan 8.230 nan 0.000 0.432 50 F N 1.280 121.230 119.950 -0.001 0.000 2.095 50 F HA -0.313 4.211 4.527 -0.006 0.000 0.298 50 F C 2.787 178.594 175.800 0.011 0.000 1.104 50 F CA 2.260 60.267 58.000 0.013 0.000 1.232 50 F CB -0.529 38.481 39.000 0.017 0.000 0.987 50 F HN 0.161 nan 8.300 nan 0.000 0.475 51 E N 0.180 120.486 120.200 0.178 0.000 2.077 51 E HA -0.249 4.095 4.350 -0.009 0.000 0.193 51 E C 1.916 178.517 176.600 0.002 0.000 0.989 51 E CA 1.710 58.173 56.400 0.105 0.000 0.800 51 E CB -1.008 28.752 29.700 0.100 0.000 0.746 51 E HN 0.712 nan 8.360 nan 0.000 0.452 52 E N -0.375 119.813 120.200 -0.019 0.000 2.106 52 E HA 0.009 4.353 4.350 -0.009 0.000 0.192 52 E C 2.293 178.845 176.600 -0.081 0.000 0.984 52 E CA 0.992 57.368 56.400 -0.041 0.000 0.806 52 E CB -0.065 29.614 29.700 -0.035 0.000 0.750 52 E HN 0.490 nan 8.360 nan 0.000 0.458 53 L N 0.787 121.926 121.223 -0.140 0.000 2.179 53 L HA -0.052 4.283 4.340 -0.009 0.000 0.208 53 L C 1.228 177.975 176.870 -0.206 0.000 1.096 53 L CA 0.288 55.020 54.840 -0.180 0.000 0.779 53 L CB 0.080 42.005 42.059 -0.222 0.000 0.922 53 L HN 0.008 nan 8.230 nan 0.000 0.443 54 D N 0.388 120.625 120.400 -0.271 0.000 2.600 54 D HA -0.015 4.619 4.640 -0.009 0.000 0.226 54 D C 1.138 177.388 176.300 -0.084 0.000 1.119 54 D CA 0.188 54.065 54.000 -0.206 0.000 1.051 54 D CB 0.603 41.282 40.800 -0.203 0.000 1.106 54 D HN -0.133 nan 8.370 nan 0.000 0.491 55 K N 1.235 121.593 120.400 -0.070 0.000 2.063 55 K HA -0.147 4.167 4.320 -0.009 0.000 0.208 55 K C 1.417 178.007 176.600 -0.016 0.000 1.048 55 K CA 1.218 57.482 56.287 -0.038 0.000 0.928 55 K CB -0.093 32.385 32.500 -0.035 0.000 0.713 55 K HN 0.393 nan 8.250 nan 0.000 0.442 56 N N -0.578 118.116 118.700 -0.009 0.000 2.449 56 N HA 0.041 4.775 4.740 -0.009 0.000 0.191 56 N C 0.641 176.161 175.510 0.018 0.000 1.161 56 N CA 0.804 53.857 53.050 0.006 0.000 0.863 56 N CB -0.087 38.407 38.487 0.011 0.000 0.980 56 N HN 0.159 nan 8.380 nan 0.000 0.458 57 G N 1.547 110.359 108.800 0.020 0.000 2.283 57 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.280 57 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.280 57 G C 0.126 175.061 174.900 0.058 0.000 1.029 57 G CA 0.613 45.737 45.100 0.041 0.000 0.840 57 G HN 0.689 nan 8.290 nan 0.000 0.505 58 D N -0.876 119.563 120.400 0.065 0.000 2.342 58 D HA 0.362 4.997 4.640 -0.009 0.000 0.221 58 D C 1.715 178.081 176.300 0.109 0.000 1.101 58 D CA 0.224 54.268 54.000 0.073 0.000 0.837 58 D CB -0.521 40.315 40.800 0.059 0.000 0.938 58 D HN 1.446 nan 8.370 nan 0.000 0.508 59 G N -0.046 108.855 108.800 0.169 0.000 2.168 59 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.263 59 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.263 59 G C -0.104 175.004 174.900 0.347 0.000 0.977 59 G CA 0.383 45.634 45.100 0.251 0.000 0.659 59 G HN 0.506 nan 8.290 nan 0.000 0.533 60 E N -1.141 119.223 120.200 0.274 0.000 2.367 60 E HA 0.610 4.955 4.350 -0.009 0.000 0.273 60 E C -0.253 176.421 176.600 0.124 0.000 0.903 60 E CA -0.696 55.866 56.400 0.270 0.000 0.764 60 E CB 2.917 32.716 29.700 0.165 0.000 1.252 60 E HN 0.713 nan 8.360 nan 0.000 0.446 61 V N -1.053 118.940 119.914 0.132 0.000 2.769 61 V HA 0.667 4.782 4.120 -0.009 0.000 0.312 61 V C 0.223 176.455 176.094 0.230 0.000 1.061 61 V CA -0.831 61.496 62.300 0.046 0.000 0.931 61 V CB 1.458 33.222 31.823 -0.099 0.000 1.010 61 V HN 0.820 nan 8.190 nan 0.000 0.433 62 S N 2.988 118.784 115.700 0.159 0.000 2.641 62 S HA 0.369 4.834 4.470 -0.009 0.000 0.261 62 S C 0.777 175.435 174.600 0.096 0.000 1.257 62 S CA 0.200 58.513 58.200 0.188 0.000 0.983 62 S CB 0.426 63.668 63.200 0.071 0.000 0.990 62 S HN 1.065 nan 8.310 nan 0.000 0.572 63 F N 1.830 121.525 119.950 -0.424 0.000 2.102 63 F HA -0.010 4.513 4.527 -0.007 0.000 0.298 63 F C 2.079 177.750 175.800 -0.215 0.000 1.105 63 F CA 2.016 59.508 58.000 -0.847 0.000 1.239 63 F CB -1.047 37.422 39.000 -0.886 0.000 0.991 63 F HN 0.665 nan 8.300 nan 0.000 0.474 64 E N 0.445 120.390 120.200 -0.424 0.000 2.153 64 E HA -0.197 4.148 4.350 -0.009 0.000 0.194 64 E C 2.063 178.484 176.600 -0.298 0.000 0.988 64 E CA 1.695 57.840 56.400 -0.425 0.000 0.811 64 E CB -0.363 29.217 29.700 -0.199 0.000 0.746 64 E HN 0.578 nan 8.360 nan 0.000 0.466 65 E N -0.433 119.668 120.200 -0.164 0.000 2.072 65 E HA -0.150 4.194 4.350 -0.009 0.000 0.191 65 E C 1.696 178.246 176.600 -0.082 0.000 0.985 65 E CA 0.821 57.152 56.400 -0.115 0.000 0.801 65 E CB -0.188 29.462 29.700 -0.084 0.000 0.750 65 E HN 0.263 nan 8.360 nan 0.000 0.452 66 F N 1.945 121.804 119.950 -0.151 0.000 2.134 66 F HA -0.207 4.315 4.527 -0.008 0.000 0.299 66 F C 2.125 177.814 175.800 -0.185 0.000 1.097 66 F CA 1.574 59.537 58.000 -0.062 0.000 1.264 66 F CB -0.154 38.961 39.000 0.193 0.000 1.001 66 F HN -0.066 nan 8.300 nan 0.000 0.479 67 Q N -0.026 119.441 119.800 -0.556 0.000 2.020 67 Q HA -0.177 4.157 4.340 -0.009 0.000 0.202 67 Q C 2.350 178.076 176.000 -0.456 0.000 0.982 67 Q CA 2.215 57.640 55.803 -0.630 0.000 0.838 67 Q CB -0.508 27.879 28.738 -0.585 0.000 0.899 67 Q HN 0.375 nan 8.270 nan 0.000 0.423 68 V N 1.307 121.022 119.914 -0.332 0.000 2.287 68 V HA -0.296 3.819 4.120 -0.009 0.000 0.248 68 V C 2.252 178.206 176.094 -0.234 0.000 1.053 68 V CA 1.704 63.862 62.300 -0.237 0.000 1.027 68 V CB -0.608 31.109 31.823 -0.177 0.000 0.646 68 V HN 0.380 nan 8.190 nan 0.000 0.447 69 L N -0.338 120.741 121.223 -0.241 0.000 2.012 69 L HA -0.191 4.144 4.340 -0.009 0.000 0.210 69 L C 2.416 179.127 176.870 -0.265 0.000 1.073 69 L CA 1.688 56.411 54.840 -0.195 0.000 0.748 69 L CB -0.206 41.793 42.059 -0.101 0.000 0.891 69 L HN 0.160 nan 8.230 nan 0.000 0.431 70 V N -0.247 119.395 119.914 -0.453 0.000 2.343 70 V HA -0.325 3.790 4.120 -0.009 0.000 0.247 70 V C 2.517 178.406 176.094 -0.342 0.000 1.051 70 V CA 2.039 64.030 62.300 -0.516 0.000 1.036 70 V CB -0.567 30.767 31.823 -0.815 0.000 0.654 70 V HN 0.429 nan 8.190 nan 0.000 0.451 71 K N -0.046 120.178 120.400 -0.293 0.000 1.991 71 K HA -0.190 4.125 4.320 -0.009 0.000 0.212 71 K C 2.313 178.825 176.600 -0.146 0.000 1.049 71 K CA 1.655 57.826 56.287 -0.194 0.000 0.932 71 K CB -0.220 32.175 32.500 -0.174 0.000 0.717 71 K HN 0.383 nan 8.250 nan 0.000 0.441 72 K N 0.560 120.876 120.400 -0.140 0.000 2.057 72 K HA -0.096 4.219 4.320 -0.009 0.000 0.206 72 K C 2.141 178.689 176.600 -0.087 0.000 1.050 72 K CA 0.974 57.201 56.287 -0.101 0.000 0.935 72 K CB -0.179 32.267 32.500 -0.091 0.000 0.715 72 K HN 0.183 nan 8.250 nan 0.000 0.439 73 I N 1.339 121.847 120.570 -0.103 0.000 2.700 73 I HA -0.211 3.954 4.170 -0.009 0.000 0.261 73 I C 1.378 177.452 176.117 -0.072 0.000 1.219 73 I CA 0.889 62.142 61.300 -0.079 0.000 1.463 73 I CB 0.146 38.098 38.000 -0.080 0.000 1.092 73 I HN 0.027 nan 8.210 nan 0.000 0.452 74 S N 0.261 115.908 115.700 -0.088 0.000 2.496 74 S HA -0.011 4.454 4.470 -0.009 0.000 0.224 74 S C 0.587 175.161 174.600 -0.043 0.000 0.996 74 S CA 0.221 58.382 58.200 -0.065 0.000 0.927 74 S CB -0.114 63.040 63.200 -0.077 0.000 0.774 74 S HN 0.598 nan 8.310 nan 0.000 0.524 75 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 75 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 75 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 75 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481