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 1vbv_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASKFGIGQQV RHSLLGYLGV VVDIDPVXXX XXXXXXXXXX XXXXXAAPWY DATA SEQUENCE HVVMEDDNGL PVHTYLAEAQ LSSELQDEHP EQPSMDELAQ TIRKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 S N 0.167 115.864 115.700 -0.005 0.000 2.668 4 S HA 0.482 4.951 4.470 -0.001 0.000 0.277 4 S C 0.161 174.744 174.600 -0.029 0.000 1.170 4 S CA -0.417 57.800 58.200 0.029 0.000 0.994 4 S CB 1.054 64.297 63.200 0.072 0.000 1.051 4 S HN 0.140 nan 8.310 nan 0.000 0.484 5 K N 3.258 123.569 120.400 -0.148 0.000 2.283 5 K HA 0.082 4.402 4.320 -0.001 0.000 0.202 5 K C 0.488 176.668 176.600 -0.700 0.000 1.048 5 K CA 1.391 57.370 56.287 -0.512 0.000 0.948 5 K CB -0.336 31.644 32.500 -0.867 0.000 0.742 5 K HN 0.664 nan 8.250 nan 0.000 0.458 6 F N -0.166 119.845 119.950 0.102 0.000 2.557 6 F HA 0.299 4.826 4.527 -0.000 0.000 0.278 6 F C 0.997 176.859 175.800 0.103 0.000 1.051 6 F CA 0.208 58.221 58.000 0.021 0.000 1.357 6 F CB -0.429 38.420 39.000 -0.252 0.000 1.104 6 F HN 0.089 nan 8.300 nan 0.000 0.654 7 G N 2.181 111.208 108.800 0.378 0.000 2.892 7 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.686 7 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.686 7 G C -0.281 174.751 174.900 0.219 0.000 1.244 7 G CA -0.681 44.565 45.100 0.244 0.000 0.947 7 G HN 0.243 nan 8.290 nan 0.000 0.584 8 I N 1.769 122.446 120.570 0.177 0.000 2.815 8 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 8 I C 1.872 178.050 176.117 0.102 0.000 1.209 8 I CA 1.800 63.185 61.300 0.142 0.000 1.431 8 I CB 0.484 38.550 38.000 0.111 0.000 1.351 8 I HN 1.998 nan 8.210 nan 0.000 0.585 9 G N 3.844 112.696 108.800 0.086 0.000 2.225 9 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.254 9 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 9 G C 0.278 175.212 174.900 0.056 0.000 0.988 9 G CA 0.161 45.298 45.100 0.062 0.000 0.625 9 G HN 0.680 nan 8.290 nan 0.000 0.527 10 Q N 0.684 120.525 119.800 0.068 0.000 2.327 10 Q HA 0.492 4.831 4.340 -0.001 0.000 0.254 10 Q C 0.187 176.192 176.000 0.008 0.000 0.952 10 Q CA -0.241 55.594 55.803 0.055 0.000 0.884 10 Q CB 0.345 29.139 28.738 0.094 0.000 1.224 10 Q HN 0.546 nan 8.270 nan 0.000 0.422 11 Q N 2.019 121.820 119.800 0.002 0.000 2.267 11 Q HA 0.414 4.753 4.340 -0.001 0.000 0.255 11 Q C -0.599 175.348 176.000 -0.087 0.000 0.923 11 Q CA -0.517 55.262 55.803 -0.040 0.000 0.925 11 Q CB 1.516 30.244 28.738 -0.016 0.000 1.195 11 Q HN 0.547 nan 8.270 nan 0.000 0.417 12 V N -0.393 119.429 119.914 -0.153 0.000 3.167 12 V HA 0.705 4.825 4.120 -0.001 0.000 0.310 12 V C -0.796 175.191 176.094 -0.180 0.000 1.207 12 V CA -1.247 60.904 62.300 -0.248 0.000 1.059 12 V CB 2.423 33.938 31.823 -0.514 0.000 1.079 12 V HN 0.715 nan 8.190 nan 0.000 0.446 13 R N -0.844 119.543 120.500 -0.189 0.000 2.795 13 R HA 0.467 4.807 4.340 -0.001 0.000 0.275 13 R C -1.243 174.999 176.300 -0.096 0.000 0.981 13 R CA -0.850 55.195 56.100 -0.092 0.000 0.917 13 R CB 2.092 32.360 30.300 -0.055 0.000 1.202 13 R HN 1.030 nan 8.270 nan 0.000 0.469 14 H N 0.503 119.513 119.070 -0.098 0.000 2.944 14 H HA 0.043 4.599 4.556 -0.001 0.000 0.278 14 H C 0.541 175.801 175.328 -0.113 0.000 1.083 14 H CA 0.284 56.275 56.048 -0.096 0.000 1.479 14 H CB 0.850 30.602 29.762 -0.017 0.000 1.486 14 H HN 0.563 nan 8.280 nan 0.000 0.493 15 S N 4.083 119.757 115.700 -0.044 0.000 2.400 15 S HA -0.218 4.252 4.470 -0.001 0.000 0.234 15 S C 1.691 176.334 174.600 0.072 0.000 1.049 15 S CA 1.403 59.598 58.200 -0.008 0.000 1.039 15 S CB -0.042 63.120 63.200 -0.063 0.000 0.856 15 S HN 0.574 nan 8.310 nan 0.000 0.465 16 L N 0.248 121.622 121.223 0.251 0.000 2.200 16 L HA 0.210 4.550 4.340 -0.001 0.000 0.200 16 L C 1.601 178.425 176.870 -0.077 0.000 1.072 16 L CA 1.118 56.018 54.840 0.099 0.000 0.787 16 L CB -0.268 41.863 42.059 0.121 0.000 0.957 16 L HN 0.227 nan 8.230 nan 0.000 0.459 17 L N -0.767 120.303 121.223 -0.255 0.000 2.446 17 L HA 0.317 4.656 4.340 -0.001 0.000 0.219 17 L C 1.656 178.189 176.870 -0.562 0.000 1.116 17 L CA 1.139 55.663 54.840 -0.527 0.000 0.844 17 L CB -1.811 39.783 42.059 -0.775 0.000 0.970 17 L HN 0.485 nan 8.230 nan 0.000 0.457 18 G N -0.738 107.913 108.800 -0.248 0.000 2.166 18 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.260 18 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.260 18 G C 0.147 174.948 174.900 -0.165 0.000 0.986 18 G CA 0.245 45.239 45.100 -0.178 0.000 0.683 18 G HN 0.287 nan 8.290 nan 0.000 0.527 19 Y N -1.263 119.036 120.300 -0.001 0.000 2.426 19 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 19 Y C 0.819 176.703 175.900 -0.027 0.000 1.256 19 Y CA -0.585 57.506 58.100 -0.016 0.000 1.451 19 Y CB 0.517 38.968 38.460 -0.015 0.000 1.342 19 Y HN 0.255 nan 8.280 nan 0.000 0.600 20 L N 1.827 123.128 121.223 0.130 0.000 2.289 20 L HA 0.802 5.142 4.340 -0.001 0.000 0.285 20 L C 0.071 176.929 176.870 -0.020 0.000 1.049 20 L CA 0.188 55.023 54.840 -0.008 0.000 0.804 20 L CB 0.844 42.841 42.059 -0.104 0.000 1.195 20 L HN 0.703 nan 8.230 nan 0.000 0.428 21 G N 3.329 112.096 108.800 -0.054 0.000 2.721 21 G HA2 0.659 4.618 3.960 -0.001 0.000 0.296 21 G HA3 0.659 4.618 3.960 -0.001 0.000 0.296 21 G C -2.010 172.855 174.900 -0.059 0.000 1.383 21 G CA -0.568 44.507 45.100 -0.041 0.000 0.788 21 G HN 0.514 nan 8.290 nan 0.000 0.500 22 V N 0.077 119.977 119.914 -0.023 0.000 2.638 22 V HA 0.434 4.554 4.120 -0.001 0.000 0.306 22 V C -0.076 176.035 176.094 0.029 0.000 1.052 22 V CA -0.741 61.553 62.300 -0.009 0.000 0.885 22 V CB 1.742 33.567 31.823 0.005 0.000 0.999 22 V HN 0.608 nan 8.190 nan 0.000 0.424 23 V N 5.632 125.566 119.914 0.034 0.000 2.470 23 V HA 0.086 4.206 4.120 -0.001 0.000 0.276 23 V C 1.104 177.281 176.094 0.138 0.000 1.040 23 V CA 0.638 63.006 62.300 0.113 0.000 1.008 23 V CB 1.253 33.162 31.823 0.143 0.000 0.990 23 V HN 0.866 nan 8.190 nan 0.000 0.477 24 V N 0.733 120.748 119.914 0.168 0.000 3.431 24 V HA 0.425 4.545 4.120 -0.001 0.000 0.253 24 V C 0.334 176.505 176.094 0.129 0.000 1.184 24 V CA 0.733 63.105 62.300 0.119 0.000 1.104 24 V CB 0.495 32.360 31.823 0.070 0.000 0.799 24 V HN 0.803 nan 8.190 nan 0.000 0.462 25 D N -1.381 119.156 120.400 0.228 0.000 2.648 25 D HA 0.563 5.203 4.640 -0.001 0.000 0.244 25 D C -1.487 175.011 176.300 0.329 0.000 1.244 25 D CA -0.409 53.713 54.000 0.204 0.000 0.772 25 D CB 2.099 42.919 40.800 0.033 0.000 1.379 25 D HN 0.176 nan 8.370 nan 0.000 0.428 26 I N 1.214 121.908 120.570 0.207 0.000 2.608 26 I HA 0.389 4.558 4.170 -0.001 0.000 0.295 26 I C -1.006 175.181 176.117 0.115 0.000 1.049 26 I CA -0.842 60.501 61.300 0.072 0.000 1.063 26 I CB 2.129 40.082 38.000 -0.079 0.000 1.248 26 I HN 0.186 nan 8.210 nan 0.000 0.424 27 D N 6.717 127.176 120.400 0.099 0.000 2.453 27 D HA 0.392 5.032 4.640 -0.001 0.000 0.238 27 D C -2.468 173.884 176.300 0.086 0.000 1.088 27 D CA -1.259 52.843 54.000 0.170 0.000 0.854 27 D CB 1.828 42.843 40.800 0.358 0.000 1.076 27 D HN 0.097 nan 8.370 nan 0.000 0.533 28 P HA 0.295 nan 4.420 nan 0.000 0.277 28 P C -0.111 177.229 177.300 0.067 0.000 1.271 28 P CA -0.552 62.573 63.100 0.041 0.000 0.795 28 P CB 0.726 32.440 31.700 0.024 0.000 1.101 49 A N 1.709 124.572 122.820 0.072 0.000 2.371 49 A HA 0.005 4.324 4.320 -0.001 0.000 0.222 49 A C -0.210 177.372 177.584 -0.003 0.000 1.456 49 A CA 2.317 54.354 52.037 -0.001 0.000 0.945 49 A CB -1.916 17.045 19.000 -0.065 0.000 0.769 49 A HN 0.585 nan 8.150 nan 0.000 0.531 50 P HA 0.285 nan 4.420 nan 0.000 0.312 50 P C -0.877 176.351 177.300 -0.120 0.000 1.308 50 P CA -0.420 62.676 63.100 -0.005 0.000 0.743 50 P CB 0.303 31.933 31.700 -0.116 0.000 1.364 51 W N -1.656 119.474 121.300 -0.283 0.000 2.639 51 W HA 0.502 5.162 4.660 -0.000 0.000 0.347 51 W C -0.483 175.771 176.519 -0.443 0.000 1.067 51 W CA 0.132 57.258 57.345 -0.365 0.000 1.218 51 W CB 0.763 29.842 29.460 -0.636 0.000 1.393 51 W HN 0.222 nan 8.180 nan 0.000 0.557 52 Y N 0.083 120.305 120.300 -0.129 0.000 2.499 52 Y HA 0.355 4.905 4.550 -0.001 0.000 0.347 52 Y C -0.381 175.532 175.900 0.022 0.000 0.987 52 Y CA -1.290 56.822 58.100 0.021 0.000 1.044 52 Y CB 1.628 40.099 38.460 0.019 0.000 1.245 52 Y HN 0.251 nan 8.280 nan 0.000 0.461 53 H N 1.413 120.751 119.070 0.446 0.000 2.594 53 H HA 0.514 5.069 4.556 -0.001 0.000 0.304 53 H C -0.735 174.796 175.328 0.339 0.000 1.068 53 H CA -0.657 55.685 56.048 0.490 0.000 1.308 53 H CB 1.207 31.233 29.762 0.441 0.000 1.409 53 H HN 0.438 nan 8.280 nan 0.000 0.460 54 V N 2.832 122.966 119.914 0.367 0.000 2.709 54 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 54 V C -0.963 175.261 176.094 0.216 0.000 1.062 54 V CA -0.830 61.602 62.300 0.220 0.000 0.901 54 V CB 1.901 33.772 31.823 0.081 0.000 1.003 54 V HN 0.475 nan 8.190 nan 0.000 0.425 55 V N 7.505 127.506 119.914 0.145 0.000 2.389 55 V HA 0.452 4.572 4.120 -0.001 0.000 0.264 55 V C 0.230 176.358 176.094 0.057 0.000 1.049 55 V CA 0.039 62.404 62.300 0.109 0.000 0.932 55 V CB 0.992 32.853 31.823 0.063 0.000 1.011 55 V HN 0.981 nan 8.190 nan 0.000 0.475 56 M N 4.119 123.747 119.600 0.047 0.000 2.393 56 M HA 0.493 4.973 4.480 -0.001 0.000 0.316 56 M C -0.339 175.937 176.300 -0.041 0.000 1.087 56 M CA -0.478 54.829 55.300 0.011 0.000 0.937 56 M CB 2.116 34.738 32.600 0.037 0.000 1.668 56 M HN 0.582 nan 8.290 nan 0.000 0.438 57 E N 2.900 123.070 120.200 -0.051 0.000 2.152 57 E HA 0.091 4.441 4.350 -0.001 0.000 0.285 57 E C -0.818 175.654 176.600 -0.214 0.000 1.043 57 E CA -0.460 55.889 56.400 -0.086 0.000 0.839 57 E CB 0.828 30.504 29.700 -0.040 0.000 1.069 57 E HN 0.600 nan 8.360 nan 0.000 0.399 58 D N 2.381 122.593 120.400 -0.313 0.000 2.403 58 D HA -0.033 4.607 4.640 -0.001 0.000 0.278 58 D C 0.558 176.650 176.300 -0.347 0.000 1.230 58 D CA -0.211 53.423 54.000 -0.610 0.000 1.062 58 D CB 0.284 40.817 40.800 -0.446 0.000 1.119 58 D HN 0.183 nan 8.370 nan 0.000 0.557 59 D N -1.084 119.154 120.400 -0.269 0.000 2.137 59 D HA -0.182 4.458 4.640 -0.001 0.000 0.189 59 D C 1.642 177.931 176.300 -0.019 0.000 0.998 59 D CA 1.598 55.587 54.000 -0.020 0.000 0.839 59 D CB -0.303 40.499 40.800 0.005 0.000 0.962 59 D HN 0.371 nan 8.370 nan 0.000 0.446 60 N N -0.561 118.112 118.700 -0.044 0.000 2.364 60 N HA -0.056 4.683 4.740 -0.001 0.000 0.183 60 N C 1.454 176.948 175.510 -0.026 0.000 1.022 60 N CA 1.420 54.455 53.050 -0.027 0.000 0.883 60 N CB 0.156 38.625 38.487 -0.030 0.000 0.965 60 N HN 0.385 nan 8.380 nan 0.000 0.438 61 G N -0.053 108.720 108.800 -0.045 0.000 2.168 61 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.197 61 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.197 61 G C -0.241 174.636 174.900 -0.038 0.000 0.997 61 G CA -0.467 44.613 45.100 -0.033 0.000 0.658 61 G HN 0.225 nan 8.290 nan 0.000 0.513 62 L N 2.456 123.647 121.223 -0.053 0.000 2.410 62 L HA 0.308 4.648 4.340 -0.001 0.000 0.273 62 L C -1.476 175.367 176.870 -0.045 0.000 1.144 62 L CA -1.487 53.328 54.840 -0.041 0.000 0.863 62 L CB 0.955 42.989 42.059 -0.042 0.000 1.140 62 L HN -0.006 nan 8.230 nan 0.000 0.463 63 P HA 0.128 nan 4.420 nan 0.000 0.266 63 P C -0.584 176.723 177.300 0.011 0.000 1.586 63 P CA -0.139 62.955 63.100 -0.010 0.000 1.088 63 P CB 0.682 32.380 31.700 -0.002 0.000 1.584 64 V N 3.909 123.827 119.914 0.007 0.000 2.716 64 V HA 0.188 4.307 4.120 -0.001 0.000 0.304 64 V C 0.614 176.780 176.094 0.121 0.000 1.053 64 V CA -0.625 61.702 62.300 0.044 0.000 0.984 64 V CB 0.872 32.695 31.823 -0.000 0.000 1.021 64 V HN 0.521 nan 8.190 nan 0.000 0.467 65 H N 2.829 121.923 119.070 0.040 0.000 2.723 65 H HA 0.505 5.061 4.556 -0.001 0.000 0.294 65 H C 0.030 175.419 175.328 0.102 0.000 1.079 65 H CA -0.235 55.862 56.048 0.082 0.000 1.411 65 H CB 0.500 30.315 29.762 0.089 0.000 1.439 65 H HN 0.872 nan 8.280 nan 0.000 0.474 66 T N 2.162 116.767 114.554 0.085 0.000 2.932 66 T HA 0.340 4.690 4.350 -0.001 0.000 0.289 66 T C -1.095 173.643 174.700 0.064 0.000 1.039 66 T CA -0.911 61.199 62.100 0.015 0.000 1.024 66 T CB 1.464 70.384 68.868 0.088 0.000 1.090 66 T HN 0.496 nan 8.240 nan 0.000 0.496 67 Y N 1.564 121.816 120.300 -0.081 0.000 2.376 67 Y HA 0.660 5.210 4.550 -0.000 0.000 0.326 67 Y C -1.490 174.513 175.900 0.171 0.000 0.970 67 Y CA -1.670 56.417 58.100 -0.022 0.000 1.248 67 Y CB 0.556 38.963 38.460 -0.089 0.000 1.117 67 Y HN 0.722 nan 8.280 nan 0.000 0.476 68 L N 4.576 125.755 121.223 -0.074 0.000 2.341 68 L HA 0.884 5.224 4.340 -0.001 0.000 0.267 68 L C -0.063 176.504 176.870 -0.505 0.000 1.009 68 L CA -1.328 53.395 54.840 -0.194 0.000 0.819 68 L CB 1.890 43.818 42.059 -0.217 0.000 1.323 68 L HN 0.650 nan 8.230 nan 0.000 0.425 69 A N 0.655 122.926 122.820 -0.915 0.000 2.340 69 A HA 0.205 4.525 4.320 -0.001 0.000 0.268 69 A C 1.034 178.293 177.584 -0.541 0.000 1.100 69 A CA -0.207 51.037 52.037 -1.321 0.000 0.803 69 A CB 0.565 18.757 19.000 -1.347 0.000 1.043 69 A HN 0.958 nan 8.150 nan 0.000 0.488 70 E N 1.739 121.764 120.200 -0.292 0.000 2.086 70 E HA -0.251 4.098 4.350 -0.001 0.000 0.200 70 E C 1.902 178.467 176.600 -0.059 0.000 1.012 70 E CA 1.703 58.125 56.400 0.036 0.000 0.812 70 E CB -0.190 29.615 29.700 0.175 0.000 0.743 70 E HN 0.835 nan 8.360 nan 0.000 0.453 71 A N 0.291 123.020 122.820 -0.152 0.000 2.186 71 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 71 A C 1.725 179.213 177.584 -0.161 0.000 1.159 71 A CA 1.342 53.305 52.037 -0.124 0.000 0.680 71 A CB -0.296 18.625 19.000 -0.132 0.000 0.787 71 A HN 0.380 nan 8.150 nan 0.000 0.467 72 Q N -1.044 118.600 119.800 -0.261 0.000 2.319 72 Q HA 0.345 4.685 4.340 -0.001 0.000 0.202 72 Q C -0.403 175.333 176.000 -0.441 0.000 0.896 72 Q CA -0.034 55.550 55.803 -0.365 0.000 0.942 72 Q CB 0.344 28.796 28.738 -0.477 0.000 1.083 72 Q HN 0.583 nan 8.270 nan 0.000 0.510 73 L N 0.130 121.135 121.223 -0.362 0.000 2.330 73 L HA 0.513 4.852 4.340 -0.001 0.000 0.271 73 L C -0.283 176.381 176.870 -0.344 0.000 1.013 73 L CA -0.679 53.847 54.840 -0.523 0.000 0.816 73 L CB 2.101 43.555 42.059 -1.008 0.000 1.287 73 L HN -0.147 nan 8.230 nan 0.000 0.435 74 S N -0.275 115.201 115.700 -0.374 0.000 2.569 74 S HA 0.478 4.948 4.470 -0.001 0.000 0.280 74 S C -0.682 173.813 174.600 -0.174 0.000 1.111 74 S CA -0.762 57.370 58.200 -0.113 0.000 0.887 74 S CB 2.058 65.224 63.200 -0.056 0.000 1.095 74 S HN 0.571 nan 8.310 nan 0.000 0.476 75 S N 1.666 117.403 115.700 0.061 0.000 2.584 75 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 75 S C 0.025 174.627 174.600 0.004 0.000 1.346 75 S CA -0.395 57.841 58.200 0.061 0.000 1.018 75 S CB 0.370 63.659 63.200 0.148 0.000 0.899 75 S HN 0.701 nan 8.310 nan 0.000 0.542 76 E N 1.821 122.027 120.200 0.010 0.000 2.133 76 E HA 0.297 4.647 4.350 -0.001 0.000 0.274 76 E C 0.657 177.296 176.600 0.066 0.000 0.930 76 E CA -0.646 55.776 56.400 0.037 0.000 0.770 76 E CB 0.272 29.997 29.700 0.041 0.000 1.104 76 E HN 0.349 nan 8.360 nan 0.000 0.403 77 L N 2.839 124.098 121.223 0.061 0.000 1.937 77 L HA -0.075 4.265 4.340 -0.001 0.000 0.213 77 L C 0.799 177.691 176.870 0.036 0.000 1.077 77 L CA 1.488 56.353 54.840 0.042 0.000 0.758 77 L CB -2.165 39.909 42.059 0.025 0.000 0.888 77 L HN 0.632 nan 8.230 nan 0.000 0.433 78 Q N 1.060 120.870 119.800 0.018 0.000 2.386 78 Q HA -0.041 4.299 4.340 -0.001 0.000 0.282 78 Q C 0.346 176.316 176.000 -0.051 0.000 1.050 78 Q CA 0.145 55.895 55.803 -0.087 0.000 0.918 78 Q CB 0.762 29.337 28.738 -0.272 0.000 1.266 78 Q HN 0.277 nan 8.270 nan 0.000 0.423 79 D N 0.800 121.146 120.400 -0.091 0.000 2.388 79 D HA 0.026 4.665 4.640 -0.001 0.000 0.208 79 D C -0.353 175.927 176.300 -0.033 0.000 1.035 79 D CA 0.645 54.646 54.000 0.002 0.000 0.875 79 D CB 0.666 41.469 40.800 0.005 0.000 0.984 79 D HN 0.515 nan 8.370 nan 0.000 0.508 80 E N 0.181 120.240 120.200 -0.234 0.000 2.199 80 E HA 0.378 4.727 4.350 -0.001 0.000 0.269 80 E C -0.997 175.323 176.600 -0.465 0.000 0.899 80 E CA -0.542 55.750 56.400 -0.180 0.000 0.772 80 E CB 1.685 31.325 29.700 -0.100 0.000 1.155 80 E HN 0.051 nan 8.360 nan 0.000 0.408 81 H N 1.916 120.991 119.070 0.008 0.000 2.607 81 H HA 0.174 4.730 4.556 -0.000 0.000 0.248 81 H C -2.225 173.109 175.328 0.009 0.000 1.355 81 H CA -1.814 54.240 56.048 0.009 0.000 1.524 81 H CB 0.897 30.666 29.762 0.011 0.000 1.563 81 H HN 0.352 nan 8.280 nan 0.000 0.509 82 P HA -0.244 nan 4.420 nan 0.000 0.216 82 P C 0.920 178.252 177.300 0.055 0.000 1.154 82 P CA 1.496 64.623 63.100 0.044 0.000 0.865 82 P CB 0.417 32.128 31.700 0.019 0.000 0.789 83 E N -1.073 119.167 120.200 0.066 0.000 2.482 83 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 83 E C 0.675 177.311 176.600 0.060 0.000 1.047 83 E CA 0.678 57.112 56.400 0.057 0.000 0.869 83 E CB -0.650 29.082 29.700 0.055 0.000 0.836 83 E HN 0.387 nan 8.360 nan 0.000 0.520 84 Q N -0.434 119.416 119.800 0.084 0.000 2.903 84 Q HA 0.187 4.526 4.340 -0.001 0.000 0.342 84 Q C -2.141 173.894 176.000 0.058 0.000 0.808 84 Q CA -1.298 54.538 55.803 0.055 0.000 1.004 84 Q CB 1.275 30.029 28.738 0.026 0.000 1.470 84 Q HN 0.080 nan 8.270 nan 0.000 0.387 85 P HA -0.278 nan 4.420 nan 0.000 0.216 85 P C 1.414 178.735 177.300 0.035 0.000 1.154 85 P CA 1.884 65.014 63.100 0.051 0.000 0.865 85 P CB 0.144 31.865 31.700 0.036 0.000 0.789 86 S N -1.694 114.018 115.700 0.021 0.000 2.400 86 S HA -0.174 4.296 4.470 -0.001 0.000 0.232 86 S C 1.867 176.469 174.600 0.003 0.000 1.025 86 S CA 1.301 59.507 58.200 0.010 0.000 0.993 86 S CB -1.150 62.053 63.200 0.005 0.000 0.808 86 S HN -0.001 nan 8.310 nan 0.000 0.478 87 M N 1.820 121.413 119.600 -0.011 0.000 2.288 87 M HA 0.037 4.516 4.480 -0.001 0.000 0.266 87 M C 1.313 177.603 176.300 -0.015 0.000 1.072 87 M CA 1.055 56.332 55.300 -0.038 0.000 1.132 87 M CB -1.141 31.393 32.600 -0.110 0.000 1.386 87 M HN 0.281 nan 8.290 nan 0.000 0.432 88 D N 0.225 120.642 120.400 0.029 0.000 2.149 88 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 88 D C 1.975 178.301 176.300 0.043 0.000 0.972 88 D CA 0.802 54.844 54.000 0.071 0.000 0.835 88 D CB -0.133 40.740 40.800 0.122 0.000 0.966 88 D HN 0.321 nan 8.370 nan 0.000 0.476 89 E N 0.931 121.150 120.200 0.032 0.000 2.110 89 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 89 E C 2.223 178.834 176.600 0.018 0.000 0.988 89 E CA 0.244 56.658 56.400 0.024 0.000 0.804 89 E CB -0.152 29.559 29.700 0.019 0.000 0.745 89 E HN 0.276 nan 8.360 nan 0.000 0.458 90 L N 0.092 121.323 121.223 0.014 0.000 2.005 90 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 90 L C 2.472 179.352 176.870 0.016 0.000 1.072 90 L CA 1.315 56.161 54.840 0.011 0.000 0.744 90 L CB -0.493 41.569 42.059 0.005 0.000 0.895 90 L HN 0.086 nan 8.230 nan 0.000 0.433 91 A N -0.619 122.211 122.820 0.017 0.000 1.892 91 A HA -0.336 3.984 4.320 -0.001 0.000 0.218 91 A C 2.185 179.786 177.584 0.028 0.000 1.188 91 A CA 2.193 54.245 52.037 0.025 0.000 0.631 91 A CB -0.782 18.236 19.000 0.029 0.000 0.822 91 A HN 0.614 nan 8.150 nan 0.000 0.447 92 Q N -1.145 118.672 119.800 0.028 0.000 2.050 92 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 92 Q C 2.176 178.189 176.000 0.021 0.000 0.980 92 Q CA 2.121 57.939 55.803 0.026 0.000 0.840 92 Q CB -0.298 28.455 28.738 0.026 0.000 0.898 92 Q HN 0.643 nan 8.270 nan 0.000 0.424 93 T N 1.522 116.087 114.554 0.018 0.000 2.622 93 T HA -0.169 4.181 4.350 -0.001 0.000 0.266 93 T C 1.860 176.569 174.700 0.015 0.000 1.047 93 T CA 1.578 63.687 62.100 0.014 0.000 1.159 93 T CB -0.330 68.545 68.868 0.011 0.000 0.863 93 T HN 0.282 nan 8.240 nan 0.000 0.422 94 I N 0.638 121.218 120.570 0.017 0.000 2.194 94 I HA -0.194 3.975 4.170 -0.001 0.000 0.246 94 I C 2.293 178.425 176.117 0.024 0.000 1.093 94 I CA 1.326 62.638 61.300 0.020 0.000 1.355 94 I CB -0.358 37.657 38.000 0.025 0.000 1.046 94 I HN 0.127 nan 8.210 nan 0.000 0.413 95 R N 0.792 121.308 120.500 0.027 0.000 2.387 95 R HA -0.095 4.245 4.340 -0.001 0.000 0.203 95 R C 1.147 177.461 176.300 0.023 0.000 1.121 95 R CA 0.608 56.726 56.100 0.029 0.000 1.129 95 R CB -0.034 30.284 30.300 0.030 0.000 0.905 95 R HN 0.467 nan 8.270 nan 0.000 0.477 96 K N -1.720 118.691 120.400 0.019 0.000 2.705 96 K HA 0.073 4.393 4.320 -0.001 0.000 0.197 96 K C 0.336 176.943 176.600 0.012 0.000 1.624 96 K CA -0.165 56.131 56.287 0.015 0.000 1.197 96 K CB 0.692 33.200 32.500 0.013 0.000 1.603 96 K HN 0.037 nan 8.250 nan 0.000 0.597 97 Q N 0.000 119.807 119.800 0.012 0.000 2.315 97 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 97 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 97 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481