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 1vjq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTIFVIVPTN EEQVAFLEAL AKQDELNFDW QNPPTEPGQP VVILIPSDXV DATA SEQUENCE EWFLEXLKAK GIPFTVYVEE GGS 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 0.000 176.625 176.600 0.042 0.000 0.000 1 K CA 0.000 56.302 56.287 0.024 0.000 0.000 1 K CB 0.000 32.506 32.500 0.010 0.000 0.000 2 T N 2.948 117.543 114.554 0.069 0.000 2.867 2 T HA 0.523 4.875 4.350 0.004 0.000 0.282 2 T C 0.108 174.894 174.700 0.144 0.000 1.000 2 T CA -0.539 61.622 62.100 0.101 0.000 1.042 2 T CB 0.792 69.748 68.868 0.147 0.000 0.973 2 T HN 0.300 nan 8.240 nan 0.000 0.465 3 I N 3.119 123.760 120.570 0.119 0.000 2.331 3 I HA 0.376 4.548 4.170 0.004 0.000 0.292 3 I C -0.821 175.408 176.117 0.187 0.000 0.998 3 I CA -0.554 60.829 61.300 0.139 0.000 1.267 3 I CB 0.791 38.825 38.000 0.057 0.000 1.386 3 I HN 0.458 nan 8.210 nan 0.000 0.476 4 F N 5.482 125.458 119.950 0.043 0.000 2.443 4 F HA 0.426 4.955 4.527 0.004 0.000 0.335 4 F C 0.068 175.920 175.800 0.087 0.000 1.104 4 F CA -0.763 57.300 58.000 0.105 0.000 1.013 4 F CB 1.743 40.787 39.000 0.073 0.000 1.136 4 F HN -0.015 nan 8.300 nan 0.000 0.470 5 V N 5.781 125.868 119.914 0.289 0.000 2.313 5 V HA 0.353 4.475 4.120 0.004 0.000 0.278 5 V C -0.179 176.064 176.094 0.248 0.000 1.017 5 V CA -0.606 61.811 62.300 0.196 0.000 0.823 5 V CB 0.743 32.649 31.823 0.138 0.000 1.010 5 V HN 0.391 nan 8.190 nan 0.000 0.443 6 I N 5.413 126.118 120.570 0.224 0.000 2.392 6 I HA 0.452 4.624 4.170 0.004 0.000 0.295 6 I C 0.072 176.298 176.117 0.182 0.000 0.985 6 I CA -0.673 60.768 61.300 0.235 0.000 1.221 6 I CB 1.691 39.825 38.000 0.222 0.000 1.366 6 I HN 0.395 nan 8.210 nan 0.000 0.467 7 V N 7.820 127.832 119.914 0.162 0.000 2.385 7 V HA 0.505 4.627 4.120 0.004 0.000 0.277 7 V C -2.465 173.697 176.094 0.114 0.000 1.012 7 V CA -1.732 60.642 62.300 0.124 0.000 0.832 7 V CB 1.664 33.541 31.823 0.091 0.000 1.028 7 V HN 0.582 nan 8.190 nan 0.000 0.436 8 P HA 0.177 nan 4.420 nan 0.000 0.271 8 P C 0.849 178.200 177.300 0.084 0.000 1.216 8 P CA 0.403 63.573 63.100 0.118 0.000 0.771 8 P CB 1.367 33.154 31.700 0.145 0.000 0.864 9 T N -0.471 114.123 114.554 0.066 0.000 3.057 9 T HA 0.051 4.403 4.350 0.004 0.000 0.254 9 T C 0.640 175.366 174.700 0.043 0.000 1.094 9 T CA 0.103 62.230 62.100 0.047 0.000 1.088 9 T CB -0.430 68.457 68.868 0.031 0.000 0.934 9 T HN 0.684 nan 8.240 nan 0.000 0.497 10 N N -0.974 117.757 118.700 0.051 0.000 3.039 10 N HA 0.227 4.969 4.740 0.004 0.000 0.257 10 N C -0.166 175.379 175.510 0.059 0.000 1.497 10 N CA -0.836 52.242 53.050 0.047 0.000 0.861 10 N CB 1.014 39.522 38.487 0.035 0.000 1.479 10 N HN -0.255 nan 8.380 nan 0.000 0.547 11 E N 0.643 120.874 120.200 0.053 0.000 2.204 11 E HA -0.124 4.229 4.350 0.004 0.000 0.194 11 E C 1.015 177.659 176.600 0.072 0.000 0.989 11 E CA 1.360 57.795 56.400 0.058 0.000 0.824 11 E CB -0.133 29.593 29.700 0.044 0.000 0.756 11 E HN 0.583 nan 8.360 nan 0.000 0.477 12 E N 1.056 121.297 120.200 0.068 0.000 2.077 12 E HA -0.176 4.176 4.350 0.004 0.000 0.193 12 E C 2.106 178.784 176.600 0.129 0.000 0.989 12 E CA 1.120 57.569 56.400 0.082 0.000 0.800 12 E CB -0.130 29.602 29.700 0.053 0.000 0.746 12 E HN 0.310 nan 8.360 nan 0.000 0.452 13 Q N 0.006 119.880 119.800 0.122 0.000 2.137 13 Q HA -0.053 4.289 4.340 0.004 0.000 0.198 13 Q C 2.296 178.436 176.000 0.233 0.000 0.960 13 Q CA 0.979 56.888 55.803 0.178 0.000 0.847 13 Q CB 0.120 28.931 28.738 0.122 0.000 0.915 13 Q HN 0.154 nan 8.270 nan 0.000 0.448 14 V N 1.192 121.205 119.914 0.165 0.000 2.287 14 V HA -0.303 3.819 4.120 0.004 0.000 0.248 14 V C 2.297 178.470 176.094 0.132 0.000 1.053 14 V CA 1.968 64.356 62.300 0.146 0.000 1.027 14 V CB -0.988 30.895 31.823 0.101 0.000 0.646 14 V HN 0.396 nan 8.190 nan 0.000 0.447 15 A N -0.442 122.451 122.820 0.123 0.000 1.902 15 A HA -0.233 4.089 4.320 0.004 0.000 0.217 15 A C 2.118 179.774 177.584 0.120 0.000 1.181 15 A CA 1.976 54.071 52.037 0.096 0.000 0.623 15 A CB -0.738 18.316 19.000 0.090 0.000 0.818 15 A HN 0.526 nan 8.150 nan 0.000 0.443 16 F N 0.775 120.764 119.950 0.065 0.000 2.095 16 F HA -0.189 4.339 4.527 0.003 0.000 0.298 16 F C 1.887 177.764 175.800 0.129 0.000 1.104 16 F CA 1.945 59.998 58.000 0.088 0.000 1.232 16 F CB -0.316 38.741 39.000 0.095 0.000 0.987 16 F HN 0.147 nan 8.300 nan 0.000 0.475 17 L N -0.062 121.257 121.223 0.161 0.000 2.093 17 L HA -0.179 4.163 4.340 0.004 0.000 0.208 17 L C 2.390 179.208 176.870 -0.088 0.000 1.085 17 L CA 1.528 56.476 54.840 0.179 0.000 0.755 17 L CB -0.806 41.507 42.059 0.423 0.000 0.904 17 L HN 0.197 nan 8.230 nan 0.000 0.435 18 E N 0.321 120.458 120.200 -0.105 0.000 2.077 18 E HA -0.210 4.142 4.350 0.004 0.000 0.193 18 E C 2.339 178.783 176.600 -0.261 0.000 0.989 18 E CA 1.141 57.413 56.400 -0.213 0.000 0.800 18 E CB -0.153 29.483 29.700 -0.108 0.000 0.746 18 E HN 0.503 nan 8.360 nan 0.000 0.452 19 A N 1.394 124.090 122.820 -0.206 0.000 1.877 19 A HA -0.179 4.143 4.320 0.004 0.000 0.216 19 A C 2.191 179.613 177.584 -0.270 0.000 1.186 19 A CA 1.087 53.000 52.037 -0.207 0.000 0.620 19 A CB -0.631 18.275 19.000 -0.157 0.000 0.822 19 A HN 0.212 nan 8.150 nan 0.000 0.443 20 L N -0.232 120.782 121.223 -0.347 0.000 2.079 20 L HA -0.102 4.240 4.340 0.004 0.000 0.210 20 L C 2.582 179.332 176.870 -0.200 0.000 1.081 20 L CA 2.074 56.762 54.840 -0.253 0.000 0.752 20 L CB -0.531 41.420 42.059 -0.179 0.000 0.896 20 L HN 0.350 nan 8.230 nan 0.000 0.433 21 A N -1.374 121.139 122.820 -0.511 0.000 2.168 21 A HA -0.133 4.189 4.320 0.004 0.000 0.215 21 A C 2.151 179.411 177.584 -0.541 0.000 1.152 21 A CA 1.099 52.536 52.037 -1.000 0.000 0.716 21 A CB -0.478 17.363 19.000 -1.932 0.000 0.794 21 A HN 0.496 nan 8.150 nan 0.000 0.465 22 K N -0.028 120.159 120.400 -0.355 0.000 2.432 22 K HA 0.005 4.327 4.320 0.004 0.000 0.196 22 K C -0.088 176.400 176.600 -0.186 0.000 1.038 22 K CA 0.385 56.529 56.287 -0.239 0.000 0.986 22 K CB 0.156 32.542 32.500 -0.190 0.000 0.782 22 K HN 0.364 nan 8.250 nan 0.000 0.485 23 Q N 1.508 121.191 119.800 -0.194 0.000 2.566 23 Q HA 0.037 4.380 4.340 0.004 0.000 0.221 23 Q C -0.307 175.586 176.000 -0.178 0.000 1.195 23 Q CA 0.233 55.927 55.803 -0.183 0.000 0.967 23 Q CB 0.998 29.607 28.738 -0.216 0.000 1.337 23 Q HN 0.122 nan 8.270 nan 0.000 0.553 24 D N 1.317 121.638 120.400 -0.132 0.000 2.263 24 D HA -0.145 4.497 4.640 0.004 0.000 0.208 24 D C 0.801 177.034 176.300 -0.112 0.000 0.971 24 D CA 0.982 54.925 54.000 -0.094 0.000 0.867 24 D CB 0.468 41.227 40.800 -0.069 0.000 0.929 24 D HN 0.461 nan 8.370 nan 0.000 0.492 25 E N 0.107 120.219 120.200 -0.147 0.000 2.347 25 E HA -0.012 4.340 4.350 0.004 0.000 0.196 25 E C 1.983 178.451 176.600 -0.219 0.000 1.008 25 E CA 0.148 56.456 56.400 -0.155 0.000 0.852 25 E CB -0.173 29.437 29.700 -0.151 0.000 0.783 25 E HN 0.314 nan 8.360 nan 0.000 0.505 26 L N 0.084 121.108 121.223 -0.331 0.000 2.291 26 L HA -0.022 4.320 4.340 0.004 0.000 0.214 26 L C -0.046 176.687 176.870 -0.228 0.000 1.120 26 L CA 0.441 54.971 54.840 -0.517 0.000 0.799 26 L CB -0.651 40.732 42.059 -1.127 0.000 0.925 26 L HN 0.197 nan 8.230 nan 0.000 0.446 27 N N -1.742 116.905 118.700 -0.089 0.000 2.747 27 N HA -0.200 4.542 4.740 0.004 0.000 0.249 27 N C -0.628 175.021 175.510 0.232 0.000 1.107 27 N CA 0.166 53.250 53.050 0.057 0.000 0.707 27 N CB -1.121 37.387 38.487 0.035 0.000 1.054 27 N HN 0.074 nan 8.380 nan 0.000 0.555 28 F N 0.885 120.800 119.950 -0.057 0.000 2.384 28 F HA 0.304 4.832 4.527 0.003 0.000 0.338 28 F C 1.009 176.807 175.800 -0.003 0.000 1.103 28 F CA -1.232 56.693 58.000 -0.124 0.000 1.157 28 F CB 0.728 39.591 39.000 -0.227 0.000 1.167 28 F HN -0.048 nan 8.300 nan 0.000 0.529 29 D N 3.117 123.556 120.400 0.065 0.000 2.473 29 D HA 0.093 4.736 4.640 0.004 0.000 0.226 29 D C -1.178 175.145 176.300 0.038 0.000 1.089 29 D CA -0.317 53.738 54.000 0.093 0.000 0.883 29 D CB 0.351 41.169 40.800 0.031 0.000 1.029 29 D HN 0.291 nan 8.370 nan 0.000 0.517 30 W N 3.217 124.544 121.300 0.044 0.000 2.388 30 W HA 0.173 4.835 4.660 0.003 0.000 0.308 30 W C 1.563 178.102 176.519 0.033 0.000 1.263 30 W CA -0.544 56.828 57.345 0.045 0.000 1.286 30 W CB 0.878 30.366 29.460 0.046 0.000 1.294 30 W HN 0.238 nan 8.180 nan 0.000 0.493 31 Q N 2.082 121.985 119.800 0.171 0.000 2.212 31 Q HA -0.033 4.309 4.340 0.004 0.000 0.199 31 Q C 0.393 176.472 176.000 0.132 0.000 0.950 31 Q CA 1.031 56.904 55.803 0.116 0.000 0.863 31 Q CB -0.058 28.712 28.738 0.054 0.000 0.944 31 Q HN 0.634 nan 8.270 nan 0.000 0.465 32 N N -0.260 118.547 118.700 0.178 0.000 2.416 32 N HA 0.357 5.099 4.740 0.004 0.000 0.276 32 N C -3.081 172.573 175.510 0.240 0.000 1.261 32 N CA -1.648 51.500 53.050 0.163 0.000 0.790 32 N CB 2.166 40.720 38.487 0.113 0.000 1.554 32 N HN -0.259 nan 8.380 nan 0.000 0.481 33 P HA 0.391 nan 4.420 nan 0.000 0.276 33 P C -2.718 174.681 177.300 0.165 0.000 1.244 33 P CA -1.016 62.166 63.100 0.137 0.000 0.801 33 P CB -0.309 31.411 31.700 0.033 0.000 1.006 34 P HA 0.099 nan 4.420 nan 0.000 0.271 34 P C 0.569 177.922 177.300 0.089 0.000 1.218 34 P CA 0.165 63.361 63.100 0.159 0.000 0.780 34 P CB 0.349 32.156 31.700 0.179 0.000 0.901 35 T N -0.760 113.846 114.554 0.086 0.000 3.400 35 T HA 0.282 4.634 4.350 0.004 0.000 0.228 35 T C -0.099 174.635 174.700 0.057 0.000 0.992 35 T CA -0.175 61.961 62.100 0.059 0.000 1.222 35 T CB -0.076 68.825 68.868 0.055 0.000 1.236 35 T HN 0.425 nan 8.240 nan 0.000 0.357 36 E N 1.370 121.607 120.200 0.062 0.000 2.416 36 E HA 0.559 4.912 4.350 0.004 0.000 0.273 36 E C -3.197 173.441 176.600 0.064 0.000 0.935 36 E CA -2.863 53.570 56.400 0.055 0.000 0.784 36 E CB 1.643 31.369 29.700 0.044 0.000 1.301 36 E HN 0.090 nan 8.360 nan 0.000 0.454 37 P HA -0.013 nan 4.420 nan 0.000 0.262 37 P C 0.633 177.965 177.300 0.054 0.000 1.182 37 P CA 1.503 64.638 63.100 0.059 0.000 0.761 37 P CB 0.295 32.024 31.700 0.048 0.000 0.795 38 G N 1.583 110.418 108.800 0.059 0.000 2.199 38 G HA2 -0.226 3.737 3.960 0.004 0.000 0.254 38 G HA3 -0.226 3.737 3.960 0.004 0.000 0.254 38 G C 0.108 175.043 174.900 0.057 0.000 0.982 38 G CA -0.295 44.837 45.100 0.053 0.000 0.632 38 G HN 0.512 nan 8.290 nan 0.000 0.529 39 Q N 1.512 121.351 119.800 0.066 0.000 2.314 39 Q HA 0.489 4.831 4.340 0.004 0.000 0.257 39 Q C -2.113 173.938 176.000 0.086 0.000 0.975 39 Q CA -2.090 53.754 55.803 0.068 0.000 0.933 39 Q CB 1.033 29.811 28.738 0.067 0.000 1.195 39 Q HN 0.304 nan 8.270 nan 0.000 0.426 40 P HA 0.042 nan 4.420 nan 0.000 0.268 40 P C -0.860 176.507 177.300 0.112 0.000 1.208 40 P CA -0.090 63.065 63.100 0.092 0.000 0.777 40 P CB 0.677 32.417 31.700 0.067 0.000 0.875 41 V N 3.241 123.237 119.914 0.137 0.000 2.525 41 V HA 0.258 4.380 4.120 0.004 0.000 0.299 41 V C -0.168 175.997 176.094 0.118 0.000 1.034 41 V CA -0.643 61.756 62.300 0.166 0.000 0.863 41 V CB 2.188 34.163 31.823 0.254 0.000 0.999 41 V HN 0.193 nan 8.190 nan 0.000 0.423 42 V N 6.507 126.473 119.914 0.086 0.000 2.398 42 V HA 0.582 4.705 4.120 0.004 0.000 0.286 42 V C -0.236 175.837 176.094 -0.035 0.000 1.026 42 V CA -0.326 61.991 62.300 0.029 0.000 0.868 42 V CB 1.516 33.343 31.823 0.007 0.000 0.982 42 V HN 0.699 nan 8.190 nan 0.000 0.443 43 I N 5.383 125.889 120.570 -0.108 0.000 2.533 43 I HA 0.428 4.601 4.170 0.004 0.000 0.290 43 I C -1.205 174.807 176.117 -0.174 0.000 1.056 43 I CA -0.824 60.295 61.300 -0.300 0.000 1.057 43 I CB 2.205 39.787 38.000 -0.698 0.000 1.240 43 I HN 0.321 nan 8.210 nan 0.000 0.423 44 L N 6.558 127.678 121.223 -0.173 0.000 2.275 44 L HA 0.451 4.793 4.340 0.004 0.000 0.288 44 L C -0.328 176.408 176.870 -0.224 0.000 1.046 44 L CA -0.134 54.639 54.840 -0.112 0.000 0.805 44 L CB 0.882 42.911 42.059 -0.051 0.000 1.193 44 L HN 0.329 nan 8.230 nan 0.000 0.426 45 I N 5.126 125.571 120.570 -0.208 0.000 2.433 45 I HA 0.403 4.575 4.170 0.004 0.000 0.292 45 I C -2.205 173.829 176.117 -0.138 0.000 1.001 45 I CA -2.626 58.438 61.300 -0.395 0.000 1.119 45 I CB 1.732 39.458 38.000 -0.456 0.000 1.289 45 I HN 0.309 nan 8.210 nan 0.000 0.438 46 P HA 0.080 nan 4.420 nan 0.000 0.268 46 P C 0.994 178.313 177.300 0.030 0.000 1.205 46 P CA 0.001 63.102 63.100 0.002 0.000 0.771 46 P CB 0.513 32.234 31.700 0.035 0.000 0.858 47 S N 1.321 117.048 115.700 0.045 0.000 2.392 47 S HA -0.205 4.267 4.470 0.004 0.000 0.232 47 S C 0.792 175.440 174.600 0.080 0.000 1.041 47 S CA 1.305 59.544 58.200 0.065 0.000 1.026 47 S CB -1.182 62.048 63.200 0.050 0.000 0.845 47 S HN 0.644 nan 8.310 nan 0.000 0.465 51 E N 0.333 120.685 120.200 0.252 0.000 2.077 51 E HA -0.144 4.208 4.350 0.004 0.000 0.193 51 E C 1.578 178.317 176.600 0.231 0.000 0.989 51 E CA 2.403 58.928 56.400 0.207 0.000 0.800 51 E CB -0.358 29.442 29.700 0.166 0.000 0.746 51 E HN 0.830 nan 8.360 nan 0.000 0.452 52 W N -0.321 121.057 121.300 0.130 0.000 2.335 52 W HA -0.240 4.422 4.660 0.004 0.000 0.311 52 W C 1.811 178.445 176.519 0.192 0.000 1.213 52 W CA 1.555 58.986 57.345 0.142 0.000 1.274 52 W CB -0.470 29.075 29.460 0.142 0.000 1.148 52 W HN 0.146 nan 8.180 nan 0.000 0.498 53 F N 0.305 120.316 119.950 0.101 0.000 2.146 53 F HA -0.140 4.389 4.527 0.003 0.000 0.298 53 F C 2.071 177.671 175.800 -0.332 0.000 1.096 53 F CA 1.236 59.101 58.000 -0.224 0.000 1.275 53 F CB -1.186 37.614 39.000 -0.333 0.000 1.008 53 F HN -0.200 nan 8.300 nan 0.000 0.480 54 L N 0.409 121.555 121.223 -0.130 0.000 1.978 54 L HA -0.219 4.124 4.340 0.004 0.000 0.218 54 L C 1.552 178.307 176.870 -0.193 0.000 1.075 54 L CA 1.615 56.359 54.840 -0.161 0.000 0.767 54 L CB -1.483 40.616 42.059 0.067 0.000 0.890 54 L HN 0.056 nan 8.230 nan 0.000 0.434 58 K N 1.610 121.959 120.400 -0.085 0.000 2.063 58 K HA 0.016 4.338 4.320 0.004 0.000 0.208 58 K C 1.753 178.316 176.600 -0.063 0.000 1.048 58 K CA 2.308 58.596 56.287 0.002 0.000 0.928 58 K CB -0.267 32.245 32.500 0.021 0.000 0.713 58 K HN 0.244 nan 8.250 nan 0.000 0.442 59 A N 0.616 123.362 122.820 -0.123 0.000 2.014 59 A HA -0.022 4.300 4.320 0.004 0.000 0.218 59 A C 1.584 179.075 177.584 -0.155 0.000 1.163 59 A CA 1.126 53.086 52.037 -0.128 0.000 0.652 59 A CB -0.234 18.680 19.000 -0.144 0.000 0.808 59 A HN 0.217 nan 8.150 nan 0.000 0.449 60 K N -1.019 119.252 120.400 -0.215 0.000 2.404 60 K HA 0.146 4.469 4.320 0.004 0.000 0.194 60 K C 1.002 177.517 176.600 -0.141 0.000 1.023 60 K CA 0.674 56.808 56.287 -0.254 0.000 1.094 60 K CB -0.114 32.094 32.500 -0.487 0.000 0.841 60 K HN 0.704 nan 8.250 nan 0.000 0.523 61 G N 2.267 111.017 108.800 -0.084 0.000 2.176 61 G HA2 -0.259 3.703 3.960 0.004 0.000 0.252 61 G HA3 -0.259 3.703 3.960 0.004 0.000 0.252 61 G C 0.027 174.926 174.900 -0.002 0.000 1.024 61 G CA -0.022 45.057 45.100 -0.035 0.000 0.755 61 G HN 0.298 nan 8.290 nan 0.000 0.507 62 I N 1.374 121.957 120.570 0.020 0.000 2.315 62 I HA 0.279 4.452 4.170 0.004 0.000 0.291 62 I C -1.854 174.369 176.117 0.177 0.000 1.006 62 I CA -2.415 58.930 61.300 0.076 0.000 1.265 62 I CB 1.515 39.552 38.000 0.062 0.000 1.387 62 I HN -0.113 nan 8.210 nan 0.000 0.475 63 P HA 0.247 nan 4.420 nan 0.000 0.271 63 P C -1.023 176.390 177.300 0.188 0.000 1.216 63 P CA 0.091 63.229 63.100 0.063 0.000 0.776 63 P CB 0.409 32.118 31.700 0.015 0.000 0.881 64 F N -1.587 118.361 119.950 -0.004 0.000 2.741 64 F HA 0.735 5.263 4.527 0.003 0.000 0.311 64 F C -1.500 174.287 175.800 -0.021 0.000 1.149 64 F CA -0.771 57.239 58.000 0.017 0.000 0.930 64 F CB 0.851 39.877 39.000 0.044 0.000 1.312 64 F HN 0.075 nan 8.300 nan 0.000 0.450 65 T N 1.686 116.331 114.554 0.152 0.000 2.893 65 T HA 0.661 5.013 4.350 0.004 0.000 0.293 65 T C -1.349 173.407 174.700 0.095 0.000 1.027 65 T CA -0.694 61.412 62.100 0.010 0.000 0.988 65 T CB 2.042 70.948 68.868 0.063 0.000 1.043 65 T HN 0.630 nan 8.240 nan 0.000 0.461 66 V N 3.085 122.909 119.914 -0.150 0.000 2.483 66 V HA 0.581 4.703 4.120 0.004 0.000 0.295 66 V C -1.325 174.609 176.094 -0.266 0.000 1.035 66 V CA -0.726 61.403 62.300 -0.285 0.000 0.896 66 V CB 1.200 32.764 31.823 -0.432 0.000 0.986 66 V HN 0.814 nan 8.190 nan 0.000 0.447 67 Y N 2.759 122.962 120.300 -0.162 0.000 2.425 67 Y HA 0.708 5.260 4.550 0.003 0.000 0.344 67 Y C 0.012 175.870 175.900 -0.069 0.000 0.969 67 Y CA -0.895 57.153 58.100 -0.086 0.000 1.052 67 Y CB 2.275 40.704 38.460 -0.051 0.000 1.215 67 Y HN 0.531 nan 8.280 nan 0.000 0.451 68 V N -0.730 119.225 119.914 0.067 0.000 3.001 68 V HA 0.589 4.712 4.120 0.004 0.000 0.314 68 V C -0.333 175.792 176.094 0.051 0.000 1.099 68 V CA -1.345 60.981 62.300 0.043 0.000 0.989 68 V CB 1.845 33.671 31.823 0.006 0.000 1.040 68 V HN 0.829 nan 8.190 nan 0.000 0.434 69 E N 1.678 121.901 120.200 0.039 0.000 2.452 69 E HA -0.015 4.338 4.350 0.004 0.000 0.261 69 E C 0.081 176.696 176.600 0.025 0.000 0.987 69 E CA -0.093 56.327 56.400 0.033 0.000 0.926 69 E CB 0.513 30.227 29.700 0.024 0.000 0.934 69 E HN 0.766 nan 8.360 nan 0.000 0.452 70 E N 3.087 123.302 120.200 0.025 0.000 2.606 70 E HA -0.043 4.310 4.350 0.004 0.000 0.248 70 E C 0.427 177.034 176.600 0.012 0.000 1.005 70 E CA 1.176 57.587 56.400 0.017 0.000 0.946 70 E CB 0.244 29.954 29.700 0.018 0.000 0.928 70 E HN 0.864 nan 8.360 nan 0.000 0.494 71 G N 3.508 112.313 108.800 0.007 0.000 2.356 71 G HA2 -0.256 3.707 3.960 0.004 0.000 0.296 71 G HA3 -0.256 3.707 3.960 0.004 0.000 0.296 71 G C 0.512 175.416 174.900 0.007 0.000 1.022 71 G CA 0.430 45.533 45.100 0.005 0.000 0.961 71 G HN 0.703 nan 8.290 nan 0.000 0.510 72 G N -0.754 108.051 108.800 0.009 0.000 2.971 72 G HA2 0.867 4.829 3.960 0.004 0.000 0.235 72 G HA3 0.867 4.829 3.960 0.004 0.000 0.235 72 G C 0.639 175.546 174.900 0.010 0.000 1.351 72 G CA 0.509 45.615 45.100 0.011 0.000 1.039 72 G HN 1.362 nan 8.290 nan 0.000 0.563 73 S N 0.000 115.708 115.700 0.013 0.000 2.498 73 S HA 0.000 4.472 4.470 0.004 0.000 0.327 73 S CA 0.000 58.208 58.200 0.014 0.000 1.107 73 S CB 0.000 63.209 63.200 0.015 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517