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 3k7r_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.595 177.584 0.019 0.000 0.000 2 A CA 0.000 52.046 52.037 0.014 0.000 0.000 2 A CB 0.000 19.007 19.000 0.012 0.000 0.000 3 E N 1.077 121.290 120.200 0.022 0.000 2.585 3 E HA 0.182 4.533 4.350 0.000 0.000 0.252 3 E C -0.765 175.849 176.600 0.024 0.000 0.981 3 E CA 0.233 56.647 56.400 0.023 0.000 0.943 3 E CB 0.178 29.893 29.700 0.025 0.000 0.923 3 E HN 0.436 nan 8.360 nan 0.000 0.486 4 I N 5.692 126.274 120.570 0.021 0.000 2.291 4 I HA 0.101 4.272 4.170 0.000 0.000 0.292 4 I C 0.157 176.270 176.117 -0.008 0.000 1.064 4 I CA -0.169 61.145 61.300 0.023 0.000 1.269 4 I CB 0.632 38.659 38.000 0.044 0.000 1.418 4 I HN 0.335 nan 8.210 nan 0.000 0.485 5 K N 4.885 125.229 120.400 -0.093 0.000 2.098 5 K HA 0.368 4.689 4.320 0.000 0.000 0.258 5 K C -0.424 175.897 176.600 -0.465 0.000 0.973 5 K CA -0.613 55.524 56.287 -0.250 0.000 0.898 5 K CB 1.377 33.700 32.500 -0.295 0.000 1.057 5 K HN 0.507 nan 8.250 nan 0.000 0.447 6 H N 2.534 121.242 119.070 -0.604 0.000 2.587 6 H HA 0.255 4.811 4.556 0.000 0.000 0.325 6 H C -1.350 173.646 175.328 -0.553 0.000 1.012 6 H CA -0.873 54.742 56.048 -0.721 0.000 1.213 6 H CB 0.581 29.982 29.762 -0.603 0.000 1.431 6 H HN 0.451 nan 8.280 nan 0.000 0.492 7 Y N 2.585 122.776 120.300 -0.183 0.000 2.409 7 Y HA 0.245 4.795 4.550 0.000 0.000 0.339 7 Y C -0.044 175.611 175.900 -0.408 0.000 1.033 7 Y CA -0.999 56.916 58.100 -0.309 0.000 1.094 7 Y CB 1.763 40.134 38.460 -0.148 0.000 1.210 7 Y HN 0.600 nan 8.280 nan 0.000 0.456 8 Q N 2.790 122.339 119.800 -0.418 0.000 2.323 8 Q HA 0.632 4.972 4.340 0.000 0.000 0.271 8 Q C -2.234 173.518 176.000 -0.412 0.000 1.048 8 Q CA -0.572 55.062 55.803 -0.282 0.000 0.792 8 Q CB 1.349 29.965 28.738 -0.202 0.000 1.280 8 Q HN 0.658 nan 8.270 nan 0.000 0.441 9 F N 2.014 122.004 119.950 0.066 0.000 2.540 9 F HA 0.354 4.881 4.527 0.000 0.000 0.317 9 F C 0.123 175.944 175.800 0.034 0.000 1.104 9 F CA -1.052 56.977 58.000 0.049 0.000 0.913 9 F CB 1.599 40.613 39.000 0.024 0.000 1.170 9 F HN 0.495 nan 8.300 nan 0.000 0.450 10 N N 2.438 121.261 118.700 0.206 0.000 2.406 10 N HA 0.430 5.170 4.740 0.000 0.000 0.251 10 N C -1.497 174.083 175.510 0.116 0.000 1.069 10 N CA 0.014 53.139 53.050 0.125 0.000 0.947 10 N CB 0.759 39.294 38.487 0.081 0.000 1.111 10 N HN 0.362 nan 8.380 nan 0.000 0.497 11 V N 3.417 123.382 119.914 0.086 0.000 2.656 11 V HA 0.293 4.413 4.120 0.000 0.000 0.307 11 V C 0.031 176.142 176.094 0.028 0.000 1.051 11 V CA -1.070 61.256 62.300 0.043 0.000 0.893 11 V CB 1.948 33.780 31.823 0.015 0.000 0.999 11 V HN 0.326 nan 8.190 nan 0.000 0.426 12 V N 5.964 125.886 119.914 0.013 0.000 2.359 12 V HA 0.201 4.321 4.120 0.000 0.000 0.248 12 V C 0.198 176.294 176.094 0.003 0.000 1.091 12 V CA 0.498 62.804 62.300 0.009 0.000 1.103 12 V CB -0.541 31.285 31.823 0.005 0.000 1.176 12 V HN 0.793 nan 8.190 nan 0.000 0.488 13 M N 3.673 123.278 119.600 0.009 0.000 2.114 13 M HA 0.320 4.800 4.480 0.000 0.000 0.332 13 M C 0.902 177.206 176.300 0.007 0.000 1.014 13 M CA -0.217 55.086 55.300 0.005 0.000 0.956 13 M CB 1.698 34.304 32.600 0.009 0.000 1.551 13 M HN 0.408 nan 8.290 nan 0.000 0.427 14 T N 0.696 115.252 114.554 0.003 0.000 3.010 14 T HA 0.079 4.429 4.350 0.000 0.000 0.252 14 T C 0.549 175.252 174.700 0.004 0.000 1.047 14 T CA 0.384 62.486 62.100 0.004 0.000 1.140 14 T CB 0.152 69.021 68.868 0.001 0.000 0.885 14 T HN 0.888 nan 8.240 nan 0.000 0.464 15 C N 0.545 119.847 119.300 0.003 0.000 3.259 15 C HA 0.764 5.224 4.460 0.000 0.000 0.328 15 C C 2.038 177.030 174.990 0.004 0.000 1.425 15 C CA -0.255 58.765 59.018 0.003 0.000 1.465 15 C CB 1.021 28.762 27.740 0.001 0.000 1.890 15 C HN 0.274 nan 8.230 nan 0.000 0.450 16 S N 0.132 115.835 115.700 0.004 0.000 2.555 16 S HA 0.112 4.583 4.470 0.000 0.000 0.230 16 S C 1.502 176.103 174.600 0.002 0.000 0.978 16 S CA 1.137 59.340 58.200 0.005 0.000 0.934 16 S CB -0.835 62.368 63.200 0.006 0.000 0.766 16 S HN 1.490 nan 8.310 nan 0.000 0.533 17 G N 1.091 109.891 108.800 -0.000 0.000 2.404 17 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 17 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 17 G C 1.485 176.381 174.900 -0.006 0.000 1.174 17 G CA 0.983 46.081 45.100 -0.003 0.000 0.780 17 G HN 0.637 nan 8.290 nan 0.000 0.537 18 C N 1.399 120.695 119.300 -0.006 0.000 2.436 18 C HA -0.061 4.399 4.460 0.000 0.000 0.277 18 C C 3.548 178.533 174.990 -0.008 0.000 1.241 18 C CA 1.580 60.593 59.018 -0.009 0.000 1.721 18 C CB -0.944 26.792 27.740 -0.007 0.000 2.043 18 C HN 0.589 nan 8.230 nan 0.000 0.472 19 S N 1.531 117.231 115.700 -0.001 0.000 2.382 19 S HA -0.053 4.418 4.470 0.000 0.000 0.228 19 S C 2.027 176.629 174.600 0.002 0.000 1.027 19 S CA 1.713 59.916 58.200 0.005 0.000 0.991 19 S CB -1.058 62.150 63.200 0.013 0.000 0.823 19 S HN 0.605 nan 8.310 nan 0.000 0.469 20 G N 1.400 110.200 108.800 0.001 0.000 2.422 20 G HA2 0.082 4.042 3.960 0.000 0.000 0.218 20 G HA3 0.082 4.042 3.960 0.000 0.000 0.218 20 G C 1.660 176.555 174.900 -0.008 0.000 1.146 20 G CA 0.810 45.910 45.100 -0.001 0.000 0.769 20 G HN 0.798 nan 8.290 nan 0.000 0.547 21 A N 0.218 123.030 122.820 -0.014 0.000 1.902 21 A HA 0.082 4.402 4.320 0.000 0.000 0.217 21 A C 2.595 180.161 177.584 -0.031 0.000 1.181 21 A CA 1.789 53.812 52.037 -0.023 0.000 0.623 21 A CB -0.586 18.398 19.000 -0.027 0.000 0.818 21 A HN 0.253 nan 8.150 nan 0.000 0.443 22 V N 0.751 120.646 119.914 -0.031 0.000 2.343 22 V HA -0.271 3.849 4.120 0.000 0.000 0.247 22 V C 2.400 178.479 176.094 -0.025 0.000 1.051 22 V CA 2.330 64.605 62.300 -0.042 0.000 1.036 22 V CB -1.182 30.617 31.823 -0.038 0.000 0.654 22 V HN 0.775 nan 8.190 nan 0.000 0.451 23 N N 0.351 119.047 118.700 -0.006 0.000 2.120 23 N HA -0.198 4.542 4.740 0.000 0.000 0.188 23 N C 1.777 177.288 175.510 0.003 0.000 1.024 23 N CA 1.596 54.651 53.050 0.008 0.000 0.852 23 N CB -0.155 38.340 38.487 0.014 0.000 1.003 23 N HN 0.452 nan 8.380 nan 0.000 0.424 24 K N -0.112 120.284 120.400 -0.006 0.000 2.026 24 K HA -0.121 4.199 4.320 0.000 0.000 0.208 24 K C 2.010 178.602 176.600 -0.013 0.000 1.048 24 K CA 1.627 57.910 56.287 -0.007 0.000 0.929 24 K CB -0.361 32.133 32.500 -0.011 0.000 0.713 24 K HN 0.276 nan 8.250 nan 0.000 0.439 25 V N -0.522 119.373 119.914 -0.030 0.000 2.392 25 V HA -0.197 3.924 4.120 0.000 0.000 0.249 25 V C 1.810 177.884 176.094 -0.033 0.000 1.059 25 V CA 1.616 63.888 62.300 -0.047 0.000 1.051 25 V CB -0.681 31.089 31.823 -0.087 0.000 0.658 25 V HN 0.203 nan 8.190 nan 0.000 0.455 26 L N 1.223 122.437 121.223 -0.016 0.000 2.375 26 L HA 0.010 4.350 4.340 0.000 0.000 0.215 26 L C 2.793 179.687 176.870 0.039 0.000 1.108 26 L CA 1.356 56.206 54.840 0.016 0.000 0.830 26 L CB -0.654 41.423 42.059 0.031 0.000 0.959 26 L HN 0.600 nan 8.230 nan 0.000 0.457 27 T N -3.843 110.727 114.554 0.028 0.000 3.043 27 T HA -0.090 4.260 4.350 0.000 0.000 0.263 27 T C 1.699 176.418 174.700 0.031 0.000 1.094 27 T CA 0.386 62.505 62.100 0.032 0.000 1.127 27 T CB -0.107 68.775 68.868 0.023 0.000 0.905 27 T HN 0.126 nan 8.240 nan 0.000 0.490 28 K N 0.577 120.992 120.400 0.025 0.000 2.574 28 K HA 0.210 4.530 4.320 0.000 0.000 0.193 28 K C 1.145 177.777 176.600 0.053 0.000 1.035 28 K CA 0.524 56.829 56.287 0.030 0.000 0.982 28 K CB -0.189 32.323 32.500 0.019 0.000 0.795 28 K HN 0.446 nan 8.250 nan 0.000 0.491 29 L N -0.104 121.160 121.223 0.068 0.000 2.808 29 L HA 0.179 4.519 4.340 0.000 0.000 0.246 29 L C -0.012 176.912 176.870 0.090 0.000 1.153 29 L CA -0.253 54.650 54.840 0.105 0.000 0.956 29 L CB 0.329 42.479 42.059 0.152 0.000 1.270 29 L HN 0.036 nan 8.230 nan 0.000 0.528 30 E N 1.982 122.221 120.200 0.066 0.000 2.398 30 E HA 0.023 4.373 4.350 0.000 0.000 0.263 30 E C -1.364 175.263 176.600 0.045 0.000 1.046 30 E CA -0.961 55.471 56.400 0.053 0.000 0.908 30 E CB 0.870 30.593 29.700 0.039 0.000 0.963 30 E HN -0.002 nan 8.360 nan 0.000 0.431 31 P HA 0.081 nan 4.420 nan 0.000 0.267 31 P C -0.181 177.147 177.300 0.046 0.000 1.289 31 P CA 0.149 63.271 63.100 0.037 0.000 0.866 31 P CB 0.531 32.245 31.700 0.024 0.000 1.309 32 D N 0.500 120.933 120.400 0.056 0.000 2.133 32 D HA -0.079 4.561 4.640 0.000 0.000 0.195 32 D C 0.640 176.995 176.300 0.092 0.000 0.997 32 D CA 1.044 55.084 54.000 0.067 0.000 0.840 32 D CB -0.096 40.747 40.800 0.071 0.000 0.947 32 D HN 0.079 nan 8.370 nan 0.000 0.452 33 V N 1.695 121.671 119.914 0.104 0.000 2.389 33 V HA 0.025 4.145 4.120 0.000 0.000 0.264 33 V C 1.170 177.317 176.094 0.089 0.000 1.049 33 V CA 0.016 62.388 62.300 0.119 0.000 0.932 33 V CB 1.527 33.429 31.823 0.132 0.000 1.011 33 V HN 0.059 nan 8.190 nan 0.000 0.475 34 S N 3.758 119.511 115.700 0.089 0.000 2.439 34 S HA 0.136 4.606 4.470 0.000 0.000 0.224 34 S C 0.614 175.224 174.600 0.017 0.000 1.029 34 S CA 0.283 58.509 58.200 0.044 0.000 0.946 34 S CB 0.268 63.484 63.200 0.026 0.000 0.797 34 S HN 0.692 nan 8.310 nan 0.000 0.504 35 K N 0.204 120.640 120.400 0.061 0.000 2.527 35 K HA 0.616 4.936 4.320 0.000 0.000 0.260 35 K C -2.186 174.514 176.600 0.167 0.000 0.937 35 K CA -0.584 55.711 56.287 0.013 0.000 0.826 35 K CB 1.608 33.947 32.500 -0.268 0.000 1.359 35 K HN 0.046 nan 8.250 nan 0.000 0.434 36 I N 2.667 123.308 120.570 0.119 0.000 2.512 36 I HA 0.274 4.444 4.170 0.000 0.000 0.287 36 I C -1.390 174.801 176.117 0.125 0.000 1.069 36 I CA -0.711 60.681 61.300 0.154 0.000 1.056 36 I CB 2.087 40.149 38.000 0.103 0.000 1.229 36 I HN 0.451 nan 8.210 nan 0.000 0.429 37 D N 7.764 128.266 120.400 0.171 0.000 2.593 37 D HA 0.558 5.198 4.640 0.000 0.000 0.251 37 D C -0.607 175.771 176.300 0.131 0.000 1.140 37 D CA -0.121 53.956 54.000 0.128 0.000 0.855 37 D CB 2.778 43.659 40.800 0.136 0.000 1.267 37 D HN 0.262 nan 8.370 nan 0.000 0.532 38 I N 1.005 121.631 120.570 0.093 0.000 2.433 38 I HA 0.229 4.399 4.170 0.000 0.000 0.292 38 I C 0.051 176.208 176.117 0.067 0.000 1.001 38 I CA -0.609 60.741 61.300 0.083 0.000 1.119 38 I CB 2.014 40.053 38.000 0.064 0.000 1.289 38 I HN 0.109 nan 8.210 nan 0.000 0.438 39 S N 6.289 122.030 115.700 0.068 0.000 2.669 39 S HA 0.355 4.825 4.470 0.000 0.000 0.315 39 S C 0.815 175.442 174.600 0.045 0.000 1.106 39 S CA -0.647 57.585 58.200 0.054 0.000 1.107 39 S CB 0.795 64.029 63.200 0.057 0.000 0.990 39 S HN 0.643 nan 8.310 nan 0.000 0.471 40 L N 3.818 125.062 121.223 0.035 0.000 1.994 40 L HA -0.096 4.244 4.340 0.000 0.000 0.208 40 L C 2.035 178.921 176.870 0.027 0.000 1.071 40 L CA 1.903 56.760 54.840 0.028 0.000 0.745 40 L CB -0.542 41.530 42.059 0.021 0.000 0.892 40 L HN 0.662 nan 8.230 nan 0.000 0.431 41 E N 0.564 120.779 120.200 0.026 0.000 2.055 41 E HA -0.285 4.065 4.350 0.000 0.000 0.209 41 E C 1.986 178.601 176.600 0.027 0.000 1.036 41 E CA 1.885 58.299 56.400 0.024 0.000 0.849 41 E CB -0.255 29.458 29.700 0.023 0.000 0.767 41 E HN 0.378 nan 8.360 nan 0.000 0.461 42 K N 0.213 120.632 120.400 0.033 0.000 2.487 42 K HA 0.057 4.377 4.320 0.000 0.000 0.192 42 K C -0.153 176.470 176.600 0.039 0.000 1.027 42 K CA 0.258 56.566 56.287 0.035 0.000 1.054 42 K CB 0.340 32.864 32.500 0.040 0.000 0.824 42 K HN 0.017 nan 8.250 nan 0.000 0.510 43 Q N -0.289 119.535 119.800 0.040 0.000 2.494 43 Q HA -0.199 4.142 4.340 0.000 0.000 0.272 43 Q C -0.827 175.211 176.000 0.063 0.000 1.145 43 Q CA 0.944 56.773 55.803 0.044 0.000 0.943 43 Q CB -2.278 26.483 28.738 0.037 0.000 1.338 43 Q HN 0.376 nan 8.270 nan 0.000 0.492 44 L N -0.385 120.882 121.223 0.073 0.000 2.354 44 L HA 0.739 5.079 4.340 0.000 0.000 0.269 44 L C 0.171 177.115 176.870 0.123 0.000 1.005 44 L CA -1.115 53.785 54.840 0.100 0.000 0.819 44 L CB 2.237 44.349 42.059 0.088 0.000 1.311 44 L HN -0.183 nan 8.230 nan 0.000 0.423 45 V N 1.131 121.152 119.914 0.177 0.000 2.483 45 V HA 0.320 4.440 4.120 0.000 0.000 0.297 45 V C -1.220 175.040 176.094 0.277 0.000 1.027 45 V CA -0.551 61.874 62.300 0.208 0.000 0.855 45 V CB 2.062 34.004 31.823 0.199 0.000 0.995 45 V HN 0.697 nan 8.190 nan 0.000 0.424 46 D N 3.153 123.702 120.400 0.247 0.000 2.308 46 D HA 0.646 5.286 4.640 0.000 0.000 0.242 46 D C -0.833 175.633 176.300 0.277 0.000 1.059 46 D CA -0.152 54.008 54.000 0.267 0.000 0.830 46 D CB 2.229 43.224 40.800 0.325 0.000 1.161 46 D HN 0.327 nan 8.370 nan 0.000 0.494 47 V N 3.128 123.183 119.914 0.234 0.000 2.487 47 V HA 0.371 4.491 4.120 0.000 0.000 0.298 47 V C -1.120 174.981 176.094 0.011 0.000 1.028 47 V CA -0.864 61.580 62.300 0.241 0.000 0.860 47 V CB 0.906 32.950 31.823 0.367 0.000 0.991 47 V HN 0.454 nan 8.190 nan 0.000 0.427 48 Y N 2.502 122.828 120.300 0.044 0.000 2.334 48 Y HA 0.751 5.301 4.550 0.000 0.000 0.336 48 Y C 0.469 176.360 175.900 -0.016 0.000 0.960 48 Y CA -0.379 57.694 58.100 -0.045 0.000 1.164 48 Y CB 2.047 40.452 38.460 -0.092 0.000 1.155 48 Y HN 0.702 nan 8.280 nan 0.000 0.478 49 T N -0.254 114.329 114.554 0.049 0.000 2.749 49 T HA 0.305 4.655 4.350 0.000 0.000 0.310 49 T C 0.546 175.286 174.700 0.065 0.000 1.496 49 T CA -0.003 62.152 62.100 0.093 0.000 1.006 49 T CB 1.124 70.103 68.868 0.185 0.000 1.457 49 T HN 0.595 nan 8.240 nan 0.000 0.497 50 T N 0.389 115.000 114.554 0.096 0.000 3.014 50 T HA 0.409 4.759 4.350 0.000 0.000 0.250 50 T C 1.071 175.845 174.700 0.122 0.000 1.060 50 T CA -0.117 62.034 62.100 0.084 0.000 1.040 50 T CB -0.317 68.582 68.868 0.052 0.000 0.971 50 T HN 0.428 nan 8.240 nan 0.000 0.497 51 L N 2.224 123.542 121.223 0.159 0.000 2.482 51 L HA 0.312 4.653 4.340 0.000 0.000 0.273 51 L C -2.218 174.815 176.870 0.272 0.000 1.228 51 L CA -1.910 53.025 54.840 0.158 0.000 0.827 51 L CB -0.040 42.148 42.059 0.216 0.000 1.099 51 L HN 0.050 nan 8.230 nan 0.000 0.494 52 P HA 0.053 nan 4.420 nan 0.000 0.281 52 P C -0.003 177.397 177.300 0.166 0.000 1.249 52 P CA -0.406 62.828 63.100 0.223 0.000 0.810 52 P CB 0.459 32.240 31.700 0.136 0.000 1.008 53 Y N 3.078 123.281 120.300 -0.161 0.000 1.997 53 Y HA -0.397 4.153 4.550 0.000 0.000 0.265 53 Y C 1.621 177.411 175.900 -0.183 0.000 1.193 53 Y CA 2.917 60.652 58.100 -0.608 0.000 1.106 53 Y CB -0.939 37.184 38.460 -0.562 0.000 0.940 53 Y HN 0.447 nan 8.280 nan 0.000 0.494 54 D N -1.065 119.331 120.400 -0.006 0.000 2.264 54 D HA -0.232 4.408 4.640 0.000 0.000 0.208 54 D C 1.885 178.157 176.300 -0.046 0.000 0.966 54 D CA 1.213 55.188 54.000 -0.041 0.000 0.864 54 D CB -1.202 39.661 40.800 0.105 0.000 0.933 54 D HN 0.458 nan 8.370 nan 0.000 0.499 55 F N 1.286 121.171 119.950 -0.107 0.000 2.146 55 F HA -0.066 4.461 4.527 0.000 0.000 0.298 55 F C 1.923 177.651 175.800 -0.121 0.000 1.096 55 F CA 1.043 58.995 58.000 -0.080 0.000 1.275 55 F CB 0.018 39.005 39.000 -0.021 0.000 1.008 55 F HN -0.157 nan 8.300 nan 0.000 0.480 56 I N 0.147 120.669 120.570 -0.079 0.000 2.179 56 I HA -0.239 3.931 4.170 0.000 0.000 0.242 56 I C 2.469 178.315 176.117 -0.452 0.000 1.088 56 I CA 1.020 62.200 61.300 -0.200 0.000 1.357 56 I CB -1.704 36.323 38.000 0.046 0.000 1.051 56 I HN 0.253 nan 8.210 nan 0.000 0.409 57 L N 1.347 122.257 121.223 -0.522 0.000 2.043 57 L HA -0.224 4.116 4.340 0.000 0.000 0.212 57 L C 2.411 179.033 176.870 -0.412 0.000 1.075 57 L CA 1.915 56.410 54.840 -0.575 0.000 0.752 57 L CB -0.814 40.995 42.059 -0.418 0.000 0.891 57 L HN 0.285 nan 8.230 nan 0.000 0.432 58 E N -0.930 119.066 120.200 -0.340 0.000 2.072 58 E HA -0.189 4.161 4.350 0.000 0.000 0.191 58 E C 2.082 178.491 176.600 -0.318 0.000 0.985 58 E CA 0.886 57.117 56.400 -0.281 0.000 0.801 58 E CB -0.076 29.481 29.700 -0.238 0.000 0.750 58 E HN 0.389 nan 8.360 nan 0.000 0.452 59 K N 0.852 120.996 120.400 -0.427 0.000 2.044 59 K HA -0.155 4.165 4.320 0.000 0.000 0.210 59 K C 2.168 178.597 176.600 -0.286 0.000 1.049 59 K CA 1.123 57.186 56.287 -0.374 0.000 0.927 59 K CB -0.461 31.779 32.500 -0.434 0.000 0.713 59 K HN 0.245 nan 8.250 nan 0.000 0.443 60 I N 1.002 121.370 120.570 -0.337 0.000 2.286 60 I HA -0.270 3.900 4.170 0.000 0.000 0.248 60 I C 2.256 178.233 176.117 -0.234 0.000 1.115 60 I CA 1.249 62.366 61.300 -0.305 0.000 1.392 60 I CB -0.283 37.442 38.000 -0.458 0.000 1.065 60 I HN 0.145 nan 8.210 nan 0.000 0.418 61 K N 1.124 121.383 120.400 -0.235 0.000 2.057 61 K HA -0.179 4.141 4.320 0.000 0.000 0.207 61 K C 2.092 178.615 176.600 -0.129 0.000 1.049 61 K CA 1.289 57.480 56.287 -0.161 0.000 0.931 61 K CB -0.138 32.276 32.500 -0.142 0.000 0.714 61 K HN 0.180 nan 8.250 nan 0.000 0.440 62 K N 0.407 120.722 120.400 -0.142 0.000 2.281 62 K HA -0.132 4.188 4.320 0.000 0.000 0.203 62 K C 1.958 178.503 176.600 -0.093 0.000 1.046 62 K CA 1.660 57.880 56.287 -0.112 0.000 0.938 62 K CB -0.118 32.309 32.500 -0.122 0.000 0.737 62 K HN 0.365 nan 8.250 nan 0.000 0.458 63 T N -3.515 110.979 114.554 -0.100 0.000 3.035 63 T HA 0.022 4.372 4.350 0.000 0.000 0.268 63 T C 1.514 176.176 174.700 -0.062 0.000 1.109 63 T CA 0.978 63.031 62.100 -0.077 0.000 1.119 63 T CB 0.022 68.842 68.868 -0.081 0.000 0.900 63 T HN 0.355 nan 8.240 nan 0.000 0.503 64 G N 1.154 109.915 108.800 -0.065 0.000 2.199 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 64 G C 0.069 174.942 174.900 -0.046 0.000 0.982 64 G CA 0.029 45.099 45.100 -0.051 0.000 0.632 64 G HN 0.614 nan 8.290 nan 0.000 0.529 65 K N 1.394 121.763 120.400 -0.052 0.000 2.298 65 K HA 0.351 4.671 4.320 0.000 0.000 0.280 65 K C 0.502 177.074 176.600 -0.047 0.000 1.032 65 K CA -0.453 55.808 56.287 -0.043 0.000 0.958 65 K CB 1.353 33.828 32.500 -0.042 0.000 0.978 65 K HN 0.634 nan 8.250 nan 0.000 0.472 66 E N 1.941 122.122 120.200 -0.030 0.000 2.376 66 E HA 0.057 4.408 4.350 0.000 0.000 0.266 66 E C -0.885 175.703 176.600 -0.019 0.000 1.009 66 E CA -0.395 55.991 56.400 -0.024 0.000 0.902 66 E CB 0.672 30.366 29.700 -0.011 0.000 0.972 66 E HN 0.139 nan 8.360 nan 0.000 0.439 67 V N 7.383 127.284 119.914 -0.021 0.000 2.304 67 V HA 0.164 4.284 4.120 0.000 0.000 0.269 67 V C 1.256 177.374 176.094 0.041 0.000 1.036 67 V CA -0.401 61.903 62.300 0.007 0.000 0.840 67 V CB 0.695 32.505 31.823 -0.023 0.000 1.036 67 V HN 0.769 nan 8.190 nan 0.000 0.466 68 R N 2.523 123.054 120.500 0.052 0.000 2.092 68 R HA 0.004 4.344 4.340 0.000 0.000 0.231 68 R C 0.805 177.146 176.300 0.069 0.000 1.119 68 R CA 1.323 57.453 56.100 0.050 0.000 0.970 68 R CB 0.085 30.410 30.300 0.042 0.000 0.864 68 R HN 0.734 nan 8.270 nan 0.000 0.440 69 S N -1.171 114.593 115.700 0.106 0.000 2.547 69 S HA 0.623 5.093 4.470 0.000 0.000 0.270 69 S C -0.803 173.913 174.600 0.193 0.000 1.150 69 S CA -0.539 57.728 58.200 0.111 0.000 0.850 69 S CB 2.453 65.689 63.200 0.059 0.000 1.118 69 S HN 0.218 nan 8.310 nan 0.000 0.461 70 G N 1.209 110.115 108.800 0.176 0.000 2.719 70 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 70 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 70 G C -1.588 173.294 174.900 -0.029 0.000 1.411 70 G CA -0.953 44.240 45.100 0.154 0.000 0.991 70 G HN 0.989 nan 8.290 nan 0.000 0.509 71 K N 0.278 120.551 120.400 -0.211 0.000 2.536 71 K HA 0.620 4.940 4.320 0.000 0.000 0.269 71 K C -1.222 175.237 176.600 -0.234 0.000 0.965 71 K CA -1.002 55.125 56.287 -0.265 0.000 0.860 71 K CB 2.384 34.767 32.500 -0.194 0.000 1.423 71 K HN 0.477 nan 8.250 nan 0.000 0.438 72 Q N 1.968 121.631 119.800 -0.228 0.000 2.257 72 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 72 Q C -1.134 174.780 176.000 -0.143 0.000 0.920 72 Q CA -0.797 54.981 55.803 -0.041 0.000 0.927 72 Q CB 0.827 29.598 28.738 0.055 0.000 1.229 72 Q HN 0.538 nan 8.270 nan 0.000 0.433 73 L N 0.000 121.094 121.223 -0.215 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.726 54.840 -0.189 0.000 0.813 73 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502