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_G 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 0.000 177.596 177.584 0.021 0.000 0.000 2 A CA 0.000 52.047 52.037 0.017 0.000 0.000 2 A CB 0.000 19.008 19.000 0.013 0.000 0.000 3 E N 1.694 121.910 120.200 0.028 0.000 2.290 3 E HA 0.568 4.918 4.350 0.000 0.000 0.274 3 E C -1.261 175.357 176.600 0.029 0.000 0.889 3 E CA -0.735 55.681 56.400 0.027 0.000 0.760 3 E CB 1.229 30.945 29.700 0.027 0.000 1.206 3 E HN 0.619 nan 8.360 nan 0.000 0.419 4 I N 4.292 124.878 120.570 0.027 0.000 2.664 4 I HA 0.018 4.188 4.170 0.000 0.000 0.284 4 I C 0.200 176.313 176.117 -0.006 0.000 1.154 4 I CA 0.569 61.885 61.300 0.027 0.000 1.402 4 I CB 0.153 38.185 38.000 0.053 0.000 1.395 4 I HN 0.331 nan 8.210 nan 0.000 0.545 5 K N 5.004 125.346 120.400 -0.097 0.000 2.166 5 K HA 0.417 4.738 4.320 0.000 0.000 0.245 5 K C -0.532 175.785 176.600 -0.472 0.000 0.967 5 K CA -0.761 55.370 56.287 -0.261 0.000 0.863 5 K CB 1.422 33.740 32.500 -0.305 0.000 1.107 5 K HN 0.540 nan 8.250 nan 0.000 0.436 6 H N 2.019 120.718 119.070 -0.618 0.000 2.551 6 H HA 0.259 4.815 4.556 0.000 0.000 0.321 6 H C -1.288 173.658 175.328 -0.636 0.000 1.028 6 H CA -0.853 54.722 56.048 -0.788 0.000 1.215 6 H CB 0.525 29.928 29.762 -0.599 0.000 1.414 6 H HN 0.449 nan 8.280 nan 0.000 0.480 7 Y N 2.518 122.712 120.300 -0.177 0.000 2.409 7 Y HA 0.240 4.790 4.550 0.000 0.000 0.339 7 Y C 0.033 175.692 175.900 -0.401 0.000 1.033 7 Y CA -0.998 56.913 58.100 -0.315 0.000 1.094 7 Y CB 1.665 39.998 38.460 -0.211 0.000 1.210 7 Y HN 0.611 nan 8.280 nan 0.000 0.456 8 Q N 2.231 121.793 119.800 -0.396 0.000 2.356 8 Q HA 0.655 4.995 4.340 0.000 0.000 0.270 8 Q C -2.184 173.535 176.000 -0.468 0.000 1.058 8 Q CA -0.599 55.032 55.803 -0.287 0.000 0.802 8 Q CB 1.413 30.030 28.738 -0.202 0.000 1.303 8 Q HN 0.650 nan 8.270 nan 0.000 0.444 9 F N 1.583 121.569 119.950 0.059 0.000 2.551 9 F HA 0.356 4.884 4.527 0.000 0.000 0.316 9 F C 0.083 175.901 175.800 0.029 0.000 1.089 9 F CA -0.828 57.197 58.000 0.041 0.000 0.915 9 F CB 1.851 40.855 39.000 0.006 0.000 1.186 9 F HN 0.529 nan 8.300 nan 0.000 0.456 10 N N 2.510 121.327 118.700 0.196 0.000 2.462 10 N HA 0.498 5.238 4.740 0.000 0.000 0.242 10 N C -1.775 173.803 175.510 0.112 0.000 1.010 10 N CA -0.128 52.994 53.050 0.119 0.000 0.939 10 N CB 0.768 39.301 38.487 0.077 0.000 1.127 10 N HN 0.362 nan 8.380 nan 0.000 0.509 11 V N 3.304 123.272 119.914 0.090 0.000 2.555 11 V HA 0.260 4.380 4.120 0.000 0.000 0.302 11 V C 0.277 176.388 176.094 0.029 0.000 1.038 11 V CA -0.935 61.394 62.300 0.048 0.000 0.887 11 V CB 1.790 33.629 31.823 0.026 0.000 0.991 11 V HN 0.310 nan 8.190 nan 0.000 0.434 12 V N 5.859 125.782 119.914 0.014 0.000 2.326 12 V HA 0.277 4.397 4.120 0.000 0.000 0.249 12 V C 0.173 176.269 176.094 0.003 0.000 1.114 12 V CA 0.257 62.563 62.300 0.010 0.000 1.028 12 V CB -0.154 31.672 31.823 0.005 0.000 1.170 12 V HN 0.808 nan 8.190 nan 0.000 0.494 13 M N 3.631 123.236 119.600 0.008 0.000 2.066 13 M HA 0.282 4.763 4.480 0.000 0.000 0.340 13 M C 0.985 177.289 176.300 0.006 0.000 1.053 13 M CA -0.217 55.085 55.300 0.004 0.000 0.983 13 M CB 1.558 34.163 32.600 0.008 0.000 1.520 13 M HN 0.471 nan 8.290 nan 0.000 0.428 14 T N 0.782 115.337 114.554 0.002 0.000 3.009 14 T HA 0.042 4.392 4.350 0.000 0.000 0.258 14 T C 0.589 175.291 174.700 0.003 0.000 1.063 14 T CA 0.425 62.527 62.100 0.003 0.000 1.139 14 T CB -0.012 68.856 68.868 0.000 0.000 0.890 14 T HN 0.882 nan 8.240 nan 0.000 0.471 15 C N 0.219 119.521 119.300 0.002 0.000 3.318 15 C HA 0.764 5.224 4.460 0.000 0.000 0.329 15 C C 2.065 177.057 174.990 0.003 0.000 1.449 15 C CA -0.242 58.778 59.018 0.003 0.000 1.397 15 C CB 1.078 28.819 27.740 0.001 0.000 1.810 15 C HN 0.233 nan 8.230 nan 0.000 0.449 16 S N 0.374 116.076 115.700 0.004 0.000 2.489 16 S HA 0.110 4.580 4.470 0.000 0.000 0.228 16 S C 1.632 176.234 174.600 0.003 0.000 0.995 16 S CA 1.381 59.584 58.200 0.005 0.000 0.934 16 S CB -0.947 62.257 63.200 0.006 0.000 0.771 16 S HN 1.607 nan 8.310 nan 0.000 0.522 17 G N 1.294 110.094 108.800 0.000 0.000 2.459 17 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 17 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 17 G C 1.553 176.450 174.900 -0.005 0.000 1.183 17 G CA 1.147 46.245 45.100 -0.003 0.000 0.776 17 G HN 0.636 nan 8.290 nan 0.000 0.552 18 C N 1.300 120.596 119.300 -0.005 0.000 2.393 18 C HA -0.098 4.362 4.460 0.000 0.000 0.276 18 C C 3.557 178.542 174.990 -0.008 0.000 1.215 18 C CA 1.782 60.794 59.018 -0.009 0.000 1.743 18 C CB -1.106 26.630 27.740 -0.008 0.000 2.044 18 C HN 0.607 nan 8.230 nan 0.000 0.464 19 S N 1.311 117.010 115.700 -0.001 0.000 2.399 19 S HA -0.034 4.436 4.470 0.000 0.000 0.231 19 S C 1.948 176.550 174.600 0.003 0.000 1.022 19 S CA 1.657 59.859 58.200 0.004 0.000 0.983 19 S CB -0.892 62.316 63.200 0.013 0.000 0.803 19 S HN 0.628 nan 8.310 nan 0.000 0.480 20 G N 1.073 109.874 108.800 0.001 0.000 2.448 20 G HA2 0.191 4.151 3.960 0.000 0.000 0.218 20 G HA3 0.191 4.151 3.960 0.000 0.000 0.218 20 G C 1.612 176.509 174.900 -0.005 0.000 1.135 20 G CA 0.578 45.679 45.100 0.001 0.000 0.784 20 G HN 0.762 nan 8.290 nan 0.000 0.543 21 A N 0.226 123.039 122.820 -0.011 0.000 1.930 21 A HA 0.115 4.435 4.320 0.000 0.000 0.217 21 A C 2.552 180.119 177.584 -0.028 0.000 1.175 21 A CA 1.678 53.703 52.037 -0.020 0.000 0.627 21 A CB -0.445 18.540 19.000 -0.025 0.000 0.815 21 A HN 0.228 nan 8.150 nan 0.000 0.443 22 V N 0.555 120.452 119.914 -0.028 0.000 2.379 22 V HA -0.219 3.901 4.120 0.000 0.000 0.245 22 V C 2.387 178.469 176.094 -0.020 0.000 1.044 22 V CA 2.167 64.443 62.300 -0.039 0.000 1.036 22 V CB -1.071 30.729 31.823 -0.038 0.000 0.664 22 V HN 0.744 nan 8.190 nan 0.000 0.453 23 N N 0.472 119.171 118.700 -0.002 0.000 2.104 23 N HA -0.226 4.514 4.740 0.000 0.000 0.190 23 N C 1.873 177.387 175.510 0.007 0.000 1.024 23 N CA 1.697 54.754 53.050 0.011 0.000 0.853 23 N CB -0.215 38.282 38.487 0.016 0.000 1.008 23 N HN 0.361 nan 8.380 nan 0.000 0.424 24 K N -0.218 120.181 120.400 -0.001 0.000 2.032 24 K HA -0.108 4.213 4.320 0.000 0.000 0.209 24 K C 1.803 178.400 176.600 -0.005 0.000 1.048 24 K CA 1.299 57.585 56.287 -0.002 0.000 0.927 24 K CB -0.244 32.252 32.500 -0.007 0.000 0.712 24 K HN 0.049 nan 8.250 nan 0.000 0.441 25 V N 1.798 121.701 119.914 -0.019 0.000 2.255 25 V HA -0.279 3.841 4.120 0.000 0.000 0.247 25 V C 2.295 178.384 176.094 -0.008 0.000 1.051 25 V CA 1.711 63.994 62.300 -0.028 0.000 1.018 25 V CB -0.352 31.433 31.823 -0.064 0.000 0.641 25 V HN 0.322 nan 8.190 nan 0.000 0.445 26 L N 0.424 121.646 121.223 -0.001 0.000 2.083 26 L HA -0.164 4.176 4.340 0.000 0.000 0.209 26 L C 2.762 179.661 176.870 0.048 0.000 1.083 26 L CA 2.048 56.907 54.840 0.031 0.000 0.752 26 L CB -1.171 40.914 42.059 0.043 0.000 0.899 26 L HN 0.599 nan 8.230 nan 0.000 0.433 27 T N -3.173 111.403 114.554 0.035 0.000 2.915 27 T HA -0.154 4.196 4.350 0.000 0.000 0.269 27 T C 1.763 176.484 174.700 0.035 0.000 1.071 27 T CA 0.716 62.838 62.100 0.036 0.000 1.132 27 T CB -0.203 68.680 68.868 0.026 0.000 0.878 27 T HN 0.260 nan 8.240 nan 0.000 0.479 28 K N 0.861 121.280 120.400 0.032 0.000 2.211 28 K HA 0.086 4.406 4.320 0.000 0.000 0.204 28 K C 1.828 178.460 176.600 0.052 0.000 1.047 28 K CA 0.998 57.306 56.287 0.035 0.000 0.935 28 K CB -0.344 32.173 32.500 0.029 0.000 0.728 28 K HN 0.427 nan 8.250 nan 0.000 0.452 29 L N 1.180 122.444 121.223 0.068 0.000 2.591 29 L HA 0.039 4.379 4.340 0.000 0.000 0.228 29 L C 0.175 177.091 176.870 0.076 0.000 1.133 29 L CA -0.017 54.879 54.840 0.093 0.000 0.880 29 L CB -0.217 41.925 42.059 0.138 0.000 1.033 29 L HN 0.106 nan 8.230 nan 0.000 0.450 30 E N 2.008 122.243 120.200 0.058 0.000 2.413 30 E HA -0.005 4.346 4.350 0.000 0.000 0.263 30 E C -1.349 175.273 176.600 0.037 0.000 1.015 30 E CA -1.064 55.363 56.400 0.046 0.000 0.916 30 E CB 0.578 30.299 29.700 0.036 0.000 0.947 30 E HN 0.050 nan 8.360 nan 0.000 0.440 31 P HA 0.017 nan 4.420 nan 0.000 0.255 31 P C -0.140 177.183 177.300 0.038 0.000 1.248 31 P CA 0.409 63.526 63.100 0.030 0.000 0.807 31 P CB 0.480 32.191 31.700 0.019 0.000 1.150 32 D N 0.112 120.540 120.400 0.046 0.000 2.234 32 D HA -0.004 4.637 4.640 0.000 0.000 0.205 32 D C 0.593 176.941 176.300 0.079 0.000 0.962 32 D CA 0.652 54.683 54.000 0.051 0.000 0.855 32 D CB 0.521 41.344 40.800 0.039 0.000 0.951 32 D HN 0.093 nan 8.370 nan 0.000 0.500 33 V N 2.034 122.004 119.914 0.093 0.000 2.385 33 V HA 0.033 4.154 4.120 0.000 0.000 0.269 33 V C 1.234 177.380 176.094 0.087 0.000 1.043 33 V CA 0.005 62.373 62.300 0.113 0.000 0.906 33 V CB 1.530 33.428 31.823 0.123 0.000 0.995 33 V HN 0.112 nan 8.190 nan 0.000 0.467 34 S N 3.323 119.079 115.700 0.093 0.000 2.511 34 S HA 0.287 4.757 4.470 0.000 0.000 0.214 34 S C 0.381 175.002 174.600 0.034 0.000 0.997 34 S CA -0.246 57.985 58.200 0.053 0.000 0.908 34 S CB 0.267 63.488 63.200 0.035 0.000 0.803 34 S HN 0.655 nan 8.310 nan 0.000 0.504 35 K N 0.328 120.785 120.400 0.095 0.000 2.557 35 K HA 0.594 4.914 4.320 0.000 0.000 0.257 35 K C -2.285 174.427 176.600 0.186 0.000 0.933 35 K CA -0.647 55.676 56.287 0.060 0.000 0.820 35 K CB 1.494 33.894 32.500 -0.167 0.000 1.330 35 K HN 0.193 nan 8.250 nan 0.000 0.432 36 I N 2.421 123.068 120.570 0.128 0.000 2.466 36 I HA 0.290 4.461 4.170 0.000 0.000 0.289 36 I C -1.291 174.903 176.117 0.129 0.000 1.026 36 I CA -0.667 60.722 61.300 0.149 0.000 1.078 36 I CB 2.068 40.130 38.000 0.104 0.000 1.249 36 I HN 0.537 nan 8.210 nan 0.000 0.429 37 D N 7.395 127.896 120.400 0.168 0.000 2.473 37 D HA 0.516 5.156 4.640 0.000 0.000 0.253 37 D C -0.998 175.379 176.300 0.128 0.000 1.233 37 D CA -0.133 53.948 54.000 0.135 0.000 0.908 37 D CB 1.179 42.074 40.800 0.157 0.000 1.170 37 D HN 0.281 nan 8.370 nan 0.000 0.558 38 I N 1.740 122.366 120.570 0.093 0.000 2.441 38 I HA 0.311 4.481 4.170 0.000 0.000 0.295 38 I C 0.026 176.183 176.117 0.066 0.000 0.994 38 I CA -0.730 60.619 61.300 0.082 0.000 1.144 38 I CB 2.005 40.044 38.000 0.064 0.000 1.314 38 I HN 0.206 nan 8.210 nan 0.000 0.445 39 S N 6.001 121.740 115.700 0.065 0.000 2.667 39 S HA 0.249 4.720 4.470 0.000 0.000 0.304 39 S C 0.545 175.171 174.600 0.044 0.000 1.135 39 S CA -0.649 57.582 58.200 0.051 0.000 1.125 39 S CB 0.714 63.945 63.200 0.052 0.000 0.996 39 S HN 0.621 nan 8.310 nan 0.000 0.474 40 L N 4.918 126.161 121.223 0.034 0.000 2.043 40 L HA -0.024 4.316 4.340 0.000 0.000 0.212 40 L C 2.280 179.165 176.870 0.026 0.000 1.075 40 L CA 2.018 56.875 54.840 0.027 0.000 0.752 40 L CB -0.358 41.713 42.059 0.021 0.000 0.891 40 L HN 0.665 nan 8.230 nan 0.000 0.432 41 E N 0.047 120.262 120.200 0.025 0.000 2.118 41 E HA -0.222 4.128 4.350 0.000 0.000 0.195 41 E C 1.876 178.491 176.600 0.025 0.000 0.992 41 E CA 1.385 57.798 56.400 0.023 0.000 0.804 41 E CB -0.113 29.600 29.700 0.021 0.000 0.741 41 E HN 0.620 nan 8.360 nan 0.000 0.458 42 K N 0.152 120.571 120.400 0.031 0.000 2.358 42 K HA 0.059 4.379 4.320 0.000 0.000 0.197 42 K C -0.036 176.587 176.600 0.038 0.000 1.025 42 K CA -0.058 56.249 56.287 0.033 0.000 1.104 42 K CB 0.666 33.188 32.500 0.038 0.000 0.855 42 K HN -0.033 nan 8.250 nan 0.000 0.531 43 Q N 0.289 120.113 119.800 0.039 0.000 2.478 43 Q HA -0.186 4.154 4.340 0.000 0.000 0.286 43 Q C -0.716 175.321 176.000 0.062 0.000 1.299 43 Q CA 0.913 56.742 55.803 0.044 0.000 0.826 43 Q CB -2.261 26.498 28.738 0.036 0.000 1.199 43 Q HN 0.370 nan 8.270 nan 0.000 0.451 44 L N -0.450 120.815 121.223 0.071 0.000 2.354 44 L HA 0.749 5.089 4.340 0.000 0.000 0.269 44 L C 0.149 177.090 176.870 0.118 0.000 1.005 44 L CA -1.165 53.732 54.840 0.096 0.000 0.819 44 L CB 2.250 44.359 42.059 0.083 0.000 1.311 44 L HN -0.146 nan 8.230 nan 0.000 0.423 45 V N 0.876 120.892 119.914 0.171 0.000 2.482 45 V HA 0.318 4.438 4.120 0.000 0.000 0.295 45 V C -1.214 175.039 176.094 0.265 0.000 1.026 45 V CA -0.601 61.823 62.300 0.207 0.000 0.856 45 V CB 1.866 33.817 31.823 0.213 0.000 1.001 45 V HN 0.679 nan 8.190 nan 0.000 0.424 46 D N 3.038 123.575 120.400 0.228 0.000 2.192 46 D HA 0.703 5.343 4.640 0.000 0.000 0.246 46 D C -0.774 175.678 176.300 0.252 0.000 1.042 46 D CA -0.133 54.013 54.000 0.243 0.000 0.847 46 D CB 2.273 43.253 40.800 0.301 0.000 1.186 46 D HN 0.353 nan 8.370 nan 0.000 0.461 47 V N 2.515 122.546 119.914 0.196 0.000 2.638 47 V HA 0.387 4.507 4.120 0.000 0.000 0.306 47 V C -1.222 174.829 176.094 -0.071 0.000 1.052 47 V CA -0.933 61.485 62.300 0.198 0.000 0.885 47 V CB 1.001 33.026 31.823 0.336 0.000 0.999 47 V HN 0.433 nan 8.190 nan 0.000 0.424 48 Y N 1.924 122.247 120.300 0.038 0.000 2.352 48 Y HA 0.811 5.361 4.550 0.000 0.000 0.339 48 Y C 0.487 176.381 175.900 -0.010 0.000 0.992 48 Y CA -0.508 57.565 58.100 -0.045 0.000 1.100 48 Y CB 2.208 40.617 38.460 -0.085 0.000 1.192 48 Y HN 0.734 nan 8.280 nan 0.000 0.458 49 T N -0.366 114.223 114.554 0.058 0.000 2.907 49 T HA 0.202 4.552 4.350 0.000 0.000 0.344 49 T C 0.397 175.135 174.700 0.063 0.000 1.675 49 T CA -0.118 62.036 62.100 0.089 0.000 1.076 49 T CB 0.718 69.687 68.868 0.169 0.000 1.483 49 T HN 0.679 nan 8.240 nan 0.000 0.487 50 T N 1.383 115.985 114.554 0.080 0.000 3.100 50 T HA 0.364 4.714 4.350 0.000 0.000 0.253 50 T C 1.008 175.767 174.700 0.099 0.000 1.118 50 T CA 0.029 62.171 62.100 0.071 0.000 1.058 50 T CB -0.396 68.497 68.868 0.042 0.000 0.953 50 T HN 0.430 nan 8.240 nan 0.000 0.515 51 L N 1.853 123.161 121.223 0.142 0.000 2.436 51 L HA 0.395 4.735 4.340 0.000 0.000 0.265 51 L C -2.197 174.843 176.870 0.284 0.000 1.168 51 L CA -2.433 52.492 54.840 0.142 0.000 0.815 51 L CB 0.117 42.269 42.059 0.155 0.000 1.109 51 L HN -0.047 nan 8.230 nan 0.000 0.462 52 P HA -0.032 nan 4.420 nan 0.000 0.272 52 P C -0.039 177.367 177.300 0.178 0.000 1.230 52 P CA -0.167 63.068 63.100 0.225 0.000 0.788 52 P CB 0.381 32.172 31.700 0.151 0.000 0.949 53 Y N 1.642 121.859 120.300 -0.139 0.000 2.181 53 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 53 Y C 1.666 177.465 175.900 -0.168 0.000 1.146 53 Y CA 1.938 59.686 58.100 -0.588 0.000 1.164 53 Y CB -0.353 37.772 38.460 -0.560 0.000 0.982 53 Y HN 0.295 nan 8.280 nan 0.000 0.515 54 D N -0.443 120.002 120.400 0.074 0.000 2.149 54 D HA -0.180 4.460 4.640 0.000 0.000 0.201 54 D C 1.973 178.264 176.300 -0.015 0.000 0.972 54 D CA 1.172 55.197 54.000 0.043 0.000 0.835 54 D CB -0.555 40.326 40.800 0.135 0.000 0.966 54 D HN 0.427 nan 8.370 nan 0.000 0.476 55 F N 1.818 121.724 119.950 -0.073 0.000 2.102 55 F HA -0.210 4.317 4.527 0.000 0.000 0.298 55 F C 2.139 177.866 175.800 -0.121 0.000 1.105 55 F CA 1.110 59.070 58.000 -0.066 0.000 1.239 55 F CB -0.069 38.922 39.000 -0.014 0.000 0.991 55 F HN -0.176 nan 8.300 nan 0.000 0.474 56 I N 0.206 120.767 120.570 -0.016 0.000 2.163 56 I HA -0.274 3.896 4.170 0.000 0.000 0.243 56 I C 2.502 178.323 176.117 -0.494 0.000 1.085 56 I CA 1.225 62.416 61.300 -0.181 0.000 1.347 56 I CB -1.646 36.378 38.000 0.040 0.000 1.044 56 I HN 0.291 nan 8.210 nan 0.000 0.408 57 L N 1.309 122.183 121.223 -0.581 0.000 1.997 57 L HA -0.241 4.099 4.340 0.000 0.000 0.216 57 L C 2.564 179.179 176.870 -0.425 0.000 1.074 57 L CA 2.025 56.499 54.840 -0.611 0.000 0.763 57 L CB -0.733 41.066 42.059 -0.434 0.000 0.890 57 L HN 0.182 nan 8.230 nan 0.000 0.434 58 E N 0.036 120.033 120.200 -0.339 0.000 2.085 58 E HA -0.219 4.132 4.350 0.000 0.000 0.194 58 E C 2.152 178.537 176.600 -0.358 0.000 0.994 58 E CA 1.221 57.440 56.400 -0.301 0.000 0.801 58 E CB -0.363 29.186 29.700 -0.252 0.000 0.743 58 E HN 0.564 nan 8.360 nan 0.000 0.453 59 K N 0.396 120.509 120.400 -0.479 0.000 2.063 59 K HA -0.100 4.220 4.320 0.000 0.000 0.208 59 K C 2.388 178.807 176.600 -0.302 0.000 1.048 59 K CA 0.912 56.951 56.287 -0.414 0.000 0.928 59 K CB -0.337 31.892 32.500 -0.451 0.000 0.713 59 K HN 0.201 nan 8.250 nan 0.000 0.442 60 I N 1.154 121.514 120.570 -0.351 0.000 2.286 60 I HA -0.235 3.935 4.170 0.000 0.000 0.245 60 I C 2.179 178.154 176.117 -0.237 0.000 1.104 60 I CA 1.201 62.316 61.300 -0.308 0.000 1.397 60 I CB -0.150 37.584 38.000 -0.443 0.000 1.072 60 I HN 0.068 nan 8.210 nan 0.000 0.417 61 K N 0.866 121.121 120.400 -0.242 0.000 2.211 61 K HA -0.146 4.174 4.320 0.000 0.000 0.204 61 K C 1.704 178.226 176.600 -0.130 0.000 1.047 61 K CA 0.988 57.176 56.287 -0.166 0.000 0.935 61 K CB -0.003 32.409 32.500 -0.147 0.000 0.728 61 K HN 0.201 nan 8.250 nan 0.000 0.452 62 K N 0.248 120.564 120.400 -0.141 0.000 2.525 62 K HA -0.034 4.286 4.320 0.000 0.000 0.192 62 K C 1.741 178.287 176.600 -0.090 0.000 1.029 62 K CA 1.205 57.427 56.287 -0.108 0.000 1.029 62 K CB -0.103 32.328 32.500 -0.115 0.000 0.814 62 K HN 0.334 nan 8.250 nan 0.000 0.503 63 T N -2.167 112.329 114.554 -0.097 0.000 3.035 63 T HA 0.033 4.383 4.350 0.000 0.000 0.268 63 T C 1.600 176.264 174.700 -0.060 0.000 1.109 63 T CA 1.014 63.069 62.100 -0.075 0.000 1.119 63 T CB -0.156 68.665 68.868 -0.078 0.000 0.900 63 T HN 0.366 nan 8.240 nan 0.000 0.503 64 G N 1.106 109.868 108.800 -0.064 0.000 2.176 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 64 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 64 G C 0.085 174.957 174.900 -0.046 0.000 0.979 64 G CA 0.085 45.155 45.100 -0.050 0.000 0.641 64 G HN 0.606 nan 8.290 nan 0.000 0.530 65 K N 1.122 121.489 120.400 -0.054 0.000 2.237 65 K HA 0.426 4.746 4.320 0.000 0.000 0.270 65 K C 0.435 177.007 176.600 -0.046 0.000 1.015 65 K CA -0.525 55.736 56.287 -0.044 0.000 0.949 65 K CB 1.181 33.654 32.500 -0.044 0.000 0.976 65 K HN 0.589 nan 8.250 nan 0.000 0.472 66 E N 1.555 121.738 120.200 -0.029 0.000 2.259 66 E HA 0.157 4.507 4.350 0.000 0.000 0.281 66 E C -1.003 175.587 176.600 -0.015 0.000 1.027 66 E CA -0.551 55.835 56.400 -0.022 0.000 0.838 66 E CB 0.882 30.576 29.700 -0.010 0.000 1.066 66 E HN 0.120 nan 8.360 nan 0.000 0.401 67 V N 7.075 126.979 119.914 -0.017 0.000 2.318 67 V HA 0.196 4.317 4.120 0.000 0.000 0.271 67 V C 1.235 177.357 176.094 0.046 0.000 1.030 67 V CA -0.412 61.896 62.300 0.014 0.000 0.844 67 V CB 0.865 32.677 31.823 -0.018 0.000 1.015 67 V HN 0.776 nan 8.190 nan 0.000 0.460 68 R N 2.604 123.138 120.500 0.057 0.000 2.090 68 R HA 0.062 4.402 4.340 0.000 0.000 0.228 68 R C 0.714 177.055 176.300 0.068 0.000 1.110 68 R CA 1.210 57.340 56.100 0.051 0.000 0.973 68 R CB 0.159 30.484 30.300 0.043 0.000 0.869 68 R HN 0.787 nan 8.270 nan 0.000 0.440 69 S N -1.829 113.934 115.700 0.105 0.000 2.627 69 S HA 0.596 5.066 4.470 0.000 0.000 0.268 69 S C -0.869 173.837 174.600 0.177 0.000 1.130 69 S CA -0.562 57.708 58.200 0.116 0.000 0.819 69 S CB 1.925 65.160 63.200 0.058 0.000 1.100 69 S HN 0.228 nan 8.310 nan 0.000 0.465 70 G N 0.281 109.172 108.800 0.152 0.000 2.718 70 G HA2 0.733 4.694 3.960 0.000 0.000 0.295 70 G HA3 0.733 4.694 3.960 0.000 0.000 0.295 70 G C -1.805 173.065 174.900 -0.049 0.000 1.421 70 G CA -0.851 44.298 45.100 0.083 0.000 0.902 70 G HN 1.016 nan 8.290 nan 0.000 0.501 71 K N -0.230 120.057 120.400 -0.188 0.000 2.536 71 K HA 0.670 4.990 4.320 0.000 0.000 0.269 71 K C -1.149 175.349 176.600 -0.171 0.000 0.965 71 K CA -1.011 55.140 56.287 -0.227 0.000 0.860 71 K CB 2.428 34.822 32.500 -0.177 0.000 1.423 71 K HN 0.519 nan 8.250 nan 0.000 0.438 72 Q N 2.082 121.793 119.800 -0.149 0.000 2.257 72 Q HA 0.361 4.702 4.340 0.000 0.000 0.255 72 Q C -1.146 174.781 176.000 -0.123 0.000 0.920 72 Q CA -0.711 55.099 55.803 0.012 0.000 0.927 72 Q CB 1.079 29.866 28.738 0.082 0.000 1.229 72 Q HN 0.607 nan 8.270 nan 0.000 0.433 73 L N 0.000 121.096 121.223 -0.211 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 73 L CB 0.000 41.879 42.059 -0.300 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502