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 1h64_1_M DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.595 176.600 -0.008 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 3 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 4 R N 1.088 121.582 120.500 -0.009 0.000 2.490 4 R HA 0.249 4.589 4.340 0.000 0.000 0.280 4 R C -1.698 174.589 176.300 -0.023 0.000 1.077 4 R CA -1.514 54.578 56.100 -0.013 0.000 1.065 4 R CB 0.314 30.606 30.300 -0.013 0.000 1.003 4 R HN 0.227 nan 8.270 nan 0.000 0.470 5 P HA -0.293 nan 4.420 nan 0.000 0.219 5 P C 1.077 178.335 177.300 -0.071 0.000 1.161 5 P CA 1.158 64.234 63.100 -0.040 0.000 0.909 5 P CB 0.127 31.809 31.700 -0.030 0.000 0.793 6 L N -0.570 120.611 121.223 -0.069 0.000 2.141 6 L HA -0.154 4.186 4.340 0.000 0.000 0.209 6 L C 1.654 178.470 176.870 -0.090 0.000 1.094 6 L CA 2.090 56.863 54.840 -0.110 0.000 0.763 6 L CB -1.382 40.645 42.059 -0.053 0.000 0.908 6 L HN 0.056 nan 8.230 nan 0.000 0.437 7 D N -0.591 119.787 120.400 -0.035 0.000 2.097 7 D HA -0.141 4.499 4.640 0.000 0.000 0.197 7 D C 2.286 178.590 176.300 0.007 0.000 0.984 7 D CA 1.033 55.039 54.000 0.010 0.000 0.826 7 D CB -0.101 40.704 40.800 0.007 0.000 0.973 7 D HN 0.164 nan 8.370 nan 0.000 0.460 8 V N 1.462 121.359 119.914 -0.029 0.000 2.332 8 V HA -0.227 3.893 4.120 0.000 0.000 0.248 8 V C 2.550 178.599 176.094 -0.075 0.000 1.055 8 V CA 1.212 63.489 62.300 -0.038 0.000 1.038 8 V CB -0.418 31.381 31.823 -0.039 0.000 0.651 8 V HN 0.158 nan 8.190 nan 0.000 0.450 9 I N -0.552 119.931 120.570 -0.145 0.000 2.315 9 I HA -0.228 3.942 4.170 0.000 0.000 0.248 9 I C 2.527 178.476 176.117 -0.280 0.000 1.117 9 I CA 1.682 62.827 61.300 -0.260 0.000 1.404 9 I CB -0.488 37.244 38.000 -0.446 0.000 1.071 9 I HN 0.365 nan 8.210 nan 0.000 0.419 10 H N 1.094 119.986 119.070 -0.297 0.000 2.387 10 H HA -0.133 4.423 4.556 0.001 0.000 0.299 10 H C 2.279 177.612 175.328 0.008 0.000 1.090 10 H CA 1.580 57.590 56.048 -0.064 0.000 1.332 10 H CB -0.005 29.781 29.762 0.039 0.000 1.386 10 H HN 0.058 nan 8.280 nan 0.000 0.516 11 R N -0.375 120.096 120.500 -0.049 0.000 2.237 11 R HA -0.003 4.338 4.340 0.000 0.000 0.219 11 R C 1.149 177.402 176.300 -0.078 0.000 1.080 11 R CA 1.130 57.192 56.100 -0.063 0.000 0.995 11 R CB 0.152 30.449 30.300 -0.006 0.000 0.875 11 R HN 0.238 nan 8.270 nan 0.000 0.462 12 S N 0.247 115.899 115.700 -0.080 0.000 2.575 12 S HA 0.167 4.637 4.470 0.000 0.000 0.215 12 S C 0.389 174.962 174.600 -0.045 0.000 0.966 12 S CA -0.297 57.871 58.200 -0.053 0.000 0.911 12 S CB 0.166 63.339 63.200 -0.045 0.000 0.780 12 S HN 0.205 nan 8.310 nan 0.000 0.514 13 L N 2.833 124.014 121.223 -0.069 0.000 2.559 13 L HA -0.028 4.312 4.340 0.000 0.000 0.282 13 L C 0.398 177.248 176.870 -0.034 0.000 1.232 13 L CA 0.285 55.103 54.840 -0.036 0.000 0.885 13 L CB 0.040 42.053 42.059 -0.077 0.000 1.131 13 L HN 0.195 nan 8.230 nan 0.000 0.498 14 D N 0.343 120.736 120.400 -0.011 0.000 2.946 14 D HA -0.174 4.466 4.640 0.000 0.000 0.202 14 D C -0.027 176.270 176.300 -0.005 0.000 1.068 14 D CA 1.312 55.307 54.000 -0.008 0.000 1.011 14 D CB -0.673 40.117 40.800 -0.015 0.000 1.105 14 D HN 0.542 nan 8.370 nan 0.000 0.425 15 K N 0.161 120.558 120.400 -0.006 0.000 2.238 15 K HA 0.458 4.778 4.320 0.000 0.000 0.239 15 K C -0.427 176.177 176.600 0.007 0.000 0.987 15 K CA -0.855 55.431 56.287 -0.002 0.000 0.857 15 K CB 1.566 34.060 32.500 -0.009 0.000 1.154 15 K HN -0.103 nan 8.250 nan 0.000 0.439 16 D N 1.132 121.539 120.400 0.012 0.000 2.345 16 D HA 0.259 4.899 4.640 0.000 0.000 0.247 16 D C -0.936 175.376 176.300 0.021 0.000 1.108 16 D CA -0.285 53.728 54.000 0.021 0.000 0.894 16 D CB 0.847 41.661 40.800 0.024 0.000 1.203 16 D HN 0.269 nan 8.370 nan 0.000 0.430 17 V N 1.152 121.085 119.914 0.031 0.000 3.159 17 V HA 0.652 4.772 4.120 0.000 0.000 0.308 17 V C -1.388 174.737 176.094 0.052 0.000 1.190 17 V CA -1.207 61.112 62.300 0.031 0.000 1.037 17 V CB 1.558 33.395 31.823 0.024 0.000 1.060 17 V HN 0.504 nan 8.190 nan 0.000 0.437 18 L N 2.520 123.773 121.223 0.050 0.000 2.305 18 L HA 0.796 5.136 4.340 0.000 0.000 0.284 18 L C -0.650 176.267 176.870 0.077 0.000 1.013 18 L CA -0.212 54.669 54.840 0.067 0.000 0.819 18 L CB 1.590 43.677 42.059 0.047 0.000 1.227 18 L HN 0.644 nan 8.230 nan 0.000 0.417 19 V N 7.064 127.050 119.914 0.121 0.000 2.311 19 V HA 0.400 4.520 4.120 0.000 0.000 0.275 19 V C 0.308 176.485 176.094 0.138 0.000 1.022 19 V CA -0.415 61.964 62.300 0.132 0.000 0.830 19 V CB 1.012 32.942 31.823 0.179 0.000 1.012 19 V HN 0.609 nan 8.190 nan 0.000 0.452 20 I N 6.262 126.887 120.570 0.093 0.000 2.371 20 I HA 0.363 4.533 4.170 0.000 0.000 0.290 20 I C -0.034 176.136 176.117 0.089 0.000 1.028 20 I CA -0.019 61.327 61.300 0.076 0.000 1.345 20 I CB 0.907 38.936 38.000 0.048 0.000 1.407 20 I HN 0.388 nan 8.210 nan 0.000 0.501 21 L N 5.869 127.151 121.223 0.098 0.000 2.335 21 L HA 0.429 4.769 4.340 0.000 0.000 0.268 21 L C 0.623 177.550 176.870 0.095 0.000 1.016 21 L CA -1.058 53.846 54.840 0.106 0.000 0.805 21 L CB 0.823 42.957 42.059 0.125 0.000 1.311 21 L HN 0.489 nan 8.230 nan 0.000 0.456 22 K N 1.136 121.589 120.400 0.089 0.000 3.225 22 K HA 0.112 4.432 4.320 0.000 0.000 0.282 22 K C -0.206 176.454 176.600 0.100 0.000 1.060 22 K CA 0.201 56.534 56.287 0.076 0.000 1.186 22 K CB -0.047 32.487 32.500 0.057 0.000 1.214 22 K HN 0.261 nan 8.250 nan 0.000 0.428 23 K N -0.295 120.187 120.400 0.137 0.000 3.118 23 K HA 0.060 4.380 4.320 0.000 0.000 0.157 23 K C 0.292 176.907 176.600 0.025 0.000 1.043 23 K CA 0.468 56.847 56.287 0.154 0.000 1.073 23 K CB 0.860 33.556 32.500 0.327 0.000 0.685 23 K HN 0.414 nan 8.250 nan 0.000 0.390 24 G N 0.812 109.589 108.800 -0.037 0.000 2.179 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 24 G C 0.038 174.776 174.900 -0.270 0.000 0.977 24 G CA 0.291 45.289 45.100 -0.170 0.000 0.641 24 G HN 0.195 nan 8.290 nan 0.000 0.533 25 F N 1.733 121.640 119.950 -0.071 0.000 2.377 25 F HA 0.619 5.146 4.527 0.000 0.000 0.328 25 F C 0.826 176.540 175.800 -0.142 0.000 1.094 25 F CA 0.076 57.998 58.000 -0.130 0.000 1.093 25 F CB 1.228 40.134 39.000 -0.156 0.000 1.214 25 F HN 0.448 nan 8.300 nan 0.000 0.518 26 E N 0.846 121.038 120.200 -0.012 0.000 2.407 26 E HA 0.540 4.890 4.350 0.000 0.000 0.279 26 E C -2.065 174.433 176.600 -0.169 0.000 1.012 26 E CA -0.905 55.470 56.400 -0.041 0.000 0.800 26 E CB 2.011 31.718 29.700 0.011 0.000 1.276 26 E HN 0.347 nan 8.360 nan 0.000 0.452 27 F N 0.308 120.310 119.950 0.087 0.000 2.520 27 F HA 0.569 5.096 4.527 0.000 0.000 0.322 27 F C 0.209 176.046 175.800 0.061 0.000 1.103 27 F CA -0.821 57.226 58.000 0.079 0.000 0.926 27 F CB 2.322 41.352 39.000 0.049 0.000 1.154 27 F HN 0.148 nan 8.300 nan 0.000 0.453 28 R N 1.509 122.171 120.500 0.269 0.000 2.670 28 R HA 0.854 5.194 4.340 0.000 0.000 0.289 28 R C -0.450 175.942 176.300 0.153 0.000 0.965 28 R CA -1.064 55.133 56.100 0.161 0.000 0.899 28 R CB 2.237 32.603 30.300 0.110 0.000 1.173 28 R HN 0.901 nan 8.270 nan 0.000 0.456 29 G N 1.036 109.897 108.800 0.102 0.000 2.342 29 G HA2 0.150 4.110 3.960 0.000 0.000 0.297 29 G HA3 0.150 4.110 3.960 0.000 0.000 0.297 29 G C -1.830 173.100 174.900 0.050 0.000 1.313 29 G CA -0.987 44.160 45.100 0.079 0.000 0.830 29 G HN 0.446 nan 8.290 nan 0.000 0.506 30 R N 0.014 120.537 120.500 0.038 0.000 2.221 30 R HA 0.523 4.864 4.340 0.000 0.000 0.327 30 R C -0.382 175.931 176.300 0.022 0.000 1.033 30 R CA -0.654 55.462 56.100 0.026 0.000 0.887 30 R CB 0.782 31.095 30.300 0.022 0.000 1.057 30 R HN 0.487 nan 8.270 nan 0.000 0.455 31 L N 7.296 128.532 121.223 0.022 0.000 2.418 31 L HA 0.167 4.507 4.340 0.000 0.000 0.274 31 L C 0.451 177.340 176.870 0.033 0.000 1.135 31 L CA 0.596 55.454 54.840 0.030 0.000 0.870 31 L CB 0.786 42.865 42.059 0.035 0.000 1.154 31 L HN 0.842 nan 8.230 nan 0.000 0.462 32 I N 1.736 122.325 120.570 0.032 0.000 4.240 32 I HA 0.693 4.863 4.170 0.000 0.000 0.331 32 I C 0.497 176.627 176.117 0.021 0.000 1.381 32 I CA 0.048 61.360 61.300 0.021 0.000 1.136 32 I CB 0.263 38.266 38.000 0.004 0.000 1.137 32 I HN 0.624 nan 8.210 nan 0.000 0.411 33 G N 0.964 109.799 108.800 0.057 0.000 2.489 33 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 33 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 33 G C -1.866 173.100 174.900 0.110 0.000 1.487 33 G CA -0.309 44.797 45.100 0.011 0.000 0.795 33 G HN 0.387 nan 8.290 nan 0.000 0.513 34 Y N -0.990 119.309 120.300 -0.001 0.000 2.779 34 Y HA 0.775 5.325 4.550 -0.001 0.000 0.340 34 Y C -1.470 174.425 175.900 -0.007 0.000 1.252 34 Y CA -1.018 57.081 58.100 -0.002 0.000 1.072 34 Y CB 0.971 39.435 38.460 0.007 0.000 1.343 34 Y HN 0.882 nan 8.280 nan 0.000 0.450 35 D N 0.328 120.833 120.400 0.175 0.000 2.636 35 D HA 0.318 4.958 4.640 0.000 0.000 0.275 35 D C 0.839 177.199 176.300 0.101 0.000 1.130 35 D CA -0.453 53.569 54.000 0.037 0.000 1.031 35 D CB 0.837 41.617 40.800 -0.033 0.000 1.451 35 D HN 0.916 nan 8.370 nan 0.000 0.505 36 I N -2.285 118.221 120.570 -0.108 0.000 2.530 36 I HA -0.175 3.995 4.170 0.000 0.000 0.257 36 I C 0.780 176.796 176.117 -0.168 0.000 1.179 36 I CA 1.006 62.214 61.300 -0.152 0.000 1.440 36 I CB -0.579 37.271 38.000 -0.250 0.000 1.087 36 I HN 0.258 nan 8.210 nan 0.000 0.440 37 H N 1.550 120.658 119.070 0.063 0.000 2.547 37 H HA 0.263 4.818 4.556 -0.001 0.000 0.266 37 H C 0.844 176.198 175.328 0.043 0.000 0.988 37 H CA 0.214 56.287 56.048 0.041 0.000 1.147 37 H CB 0.342 30.121 29.762 0.028 0.000 1.365 37 H HN 0.318 nan 8.280 nan 0.000 0.589 38 L N 0.221 121.521 121.223 0.129 0.000 4.406 38 L HA -0.225 4.115 4.340 0.000 0.000 0.406 38 L C -0.273 176.656 176.870 0.098 0.000 1.133 38 L CA 0.221 55.118 54.840 0.095 0.000 0.974 38 L CB -2.012 40.084 42.059 0.061 0.000 2.152 38 L HN 0.266 nan 8.230 nan 0.000 0.736 39 N N 0.501 119.273 118.700 0.121 0.000 2.520 39 N HA 0.659 5.399 4.740 0.000 0.000 0.273 39 N C 0.176 175.739 175.510 0.087 0.000 1.155 39 N CA 0.302 53.401 53.050 0.082 0.000 0.967 39 N CB 1.727 40.263 38.487 0.082 0.000 1.092 39 N HN 0.220 nan 8.380 nan 0.000 0.457 40 V N -1.036 118.905 119.914 0.045 0.000 3.074 40 V HA 0.738 4.858 4.120 0.000 0.000 0.314 40 V C -0.289 175.800 176.094 -0.008 0.000 1.117 40 V CA -0.874 61.459 62.300 0.056 0.000 1.014 40 V CB 1.951 33.802 31.823 0.047 0.000 1.057 40 V HN 0.213 nan 8.190 nan 0.000 0.438 41 V N 3.104 123.020 119.914 0.003 0.000 2.540 41 V HA 0.593 4.713 4.120 0.000 0.000 0.302 41 V C -0.354 175.721 176.094 -0.032 0.000 1.035 41 V CA -0.370 61.907 62.300 -0.038 0.000 0.873 41 V CB 1.410 33.217 31.823 -0.027 0.000 0.992 41 V HN 0.817 nan 8.190 nan 0.000 0.428 42 L N 3.484 124.668 121.223 -0.066 0.000 2.354 42 L HA 0.948 5.288 4.340 0.000 0.000 0.269 42 L C 0.059 176.917 176.870 -0.020 0.000 1.005 42 L CA -0.741 54.077 54.840 -0.036 0.000 0.819 42 L CB 2.122 44.151 42.059 -0.050 0.000 1.311 42 L HN 0.724 nan 8.230 nan 0.000 0.423 43 A N 0.430 123.255 122.820 0.008 0.000 2.355 43 A HA 0.567 4.887 4.320 0.000 0.000 0.324 43 A C -0.557 177.051 177.584 0.041 0.000 1.117 43 A CA -0.412 51.638 52.037 0.021 0.000 0.785 43 A CB 0.760 19.770 19.000 0.016 0.000 1.254 43 A HN 0.883 nan 8.150 nan 0.000 0.453 44 D N -0.372 120.060 120.400 0.054 0.000 2.735 44 D HA -0.157 4.484 4.640 0.000 0.000 0.235 44 D C 0.345 176.700 176.300 0.091 0.000 1.175 44 D CA 1.438 55.477 54.000 0.065 0.000 0.683 44 D CB -1.275 39.552 40.800 0.045 0.000 1.008 44 D HN 1.007 nan 8.370 nan 0.000 0.416 45 A N 0.710 123.610 122.820 0.133 0.000 2.302 45 A HA 0.566 4.886 4.320 0.000 0.000 0.285 45 A C 0.379 178.130 177.584 0.279 0.000 1.105 45 A CA -0.310 51.842 52.037 0.192 0.000 0.816 45 A CB 1.202 20.297 19.000 0.160 0.000 1.067 45 A HN 0.175 nan 8.150 nan 0.000 0.489 46 E N 0.937 121.321 120.200 0.307 0.000 2.246 46 E HA 0.331 4.681 4.350 0.000 0.000 0.266 46 E C -1.039 175.777 176.600 0.361 0.000 0.880 46 E CA -0.359 56.210 56.400 0.281 0.000 0.762 46 E CB 2.070 31.861 29.700 0.151 0.000 1.180 46 E HN 0.729 nan 8.360 nan 0.000 0.416 47 M N 4.952 124.758 119.600 0.343 0.000 2.146 47 M HA 0.395 4.875 4.480 0.000 0.000 0.357 47 M C -1.366 174.943 176.300 0.015 0.000 1.261 47 M CA -0.157 55.166 55.300 0.038 0.000 1.106 47 M CB 0.358 33.017 32.600 0.099 0.000 1.612 47 M HN 0.525 nan 8.290 nan 0.000 0.470 48 I N 4.015 124.554 120.570 -0.051 0.000 2.530 48 I HA 0.363 4.533 4.170 0.000 0.000 0.297 48 I C -0.790 175.299 176.117 -0.047 0.000 1.011 48 I CA -0.789 60.500 61.300 -0.018 0.000 1.107 48 I CB 2.155 40.145 38.000 -0.016 0.000 1.285 48 I HN 0.601 nan 8.210 nan 0.000 0.436 49 Q N 4.649 124.382 119.800 -0.111 0.000 2.290 49 Q HA 0.249 4.589 4.340 0.000 0.000 0.269 49 Q C -0.658 175.188 176.000 -0.258 0.000 1.016 49 Q CA -0.416 55.183 55.803 -0.340 0.000 0.754 49 Q CB 1.236 29.772 28.738 -0.336 0.000 1.247 49 Q HN 0.565 nan 8.270 nan 0.000 0.451 50 D N 3.737 123.970 120.400 -0.279 0.000 2.697 50 D HA -0.178 4.462 4.640 0.000 0.000 0.238 50 D C 0.639 176.872 176.300 -0.111 0.000 1.152 50 D CA 2.144 56.037 54.000 -0.178 0.000 0.666 50 D CB -1.090 39.608 40.800 -0.170 0.000 1.037 50 D HN 1.287 nan 8.370 nan 0.000 0.423 51 G N 0.176 108.921 108.800 -0.092 0.000 2.168 51 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 51 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 51 G C 0.117 174.991 174.900 -0.044 0.000 0.997 51 G CA 0.634 45.701 45.100 -0.056 0.000 0.708 51 G HN 0.730 nan 8.290 nan 0.000 0.520 52 E N -0.539 119.630 120.200 -0.051 0.000 2.275 52 E HA 0.500 4.850 4.350 0.000 0.000 0.270 52 E C 0.294 176.884 176.600 -0.017 0.000 0.882 52 E CA -0.924 55.458 56.400 -0.031 0.000 0.758 52 E CB 1.958 31.637 29.700 -0.034 0.000 1.195 52 E HN 0.118 nan 8.360 nan 0.000 0.419 53 V N 4.333 124.247 119.914 0.000 0.000 2.617 53 V HA -0.036 4.084 4.120 0.000 0.000 0.304 53 V C 0.751 176.856 176.094 0.018 0.000 1.040 53 V CA 0.496 62.806 62.300 0.017 0.000 1.149 53 V CB 1.197 33.032 31.823 0.020 0.000 0.914 53 V HN 0.704 nan 8.190 nan 0.000 0.487 54 V N 4.168 124.104 119.914 0.037 0.000 3.497 54 V HA 0.305 4.425 4.120 0.000 0.000 0.272 54 V C 0.380 176.494 176.094 0.034 0.000 1.474 54 V CA 0.574 62.901 62.300 0.046 0.000 1.025 54 V CB 0.463 32.341 31.823 0.092 0.000 0.820 54 V HN 0.936 nan 8.190 nan 0.000 0.437 55 K N -0.268 120.151 120.400 0.032 0.000 2.610 55 K HA 0.589 4.909 4.320 0.000 0.000 0.278 55 K C -1.207 175.342 176.600 -0.085 0.000 0.964 55 K CA -0.660 55.589 56.287 -0.064 0.000 0.859 55 K CB 2.668 35.147 32.500 -0.035 0.000 1.434 55 K HN -0.028 nan 8.250 nan 0.000 0.410 56 R N 1.291 121.614 120.500 -0.295 0.000 2.750 56 R HA 0.547 4.887 4.340 0.000 0.000 0.281 56 R C -1.386 174.648 176.300 -0.443 0.000 0.972 56 R CA -0.944 55.053 56.100 -0.172 0.000 0.912 56 R CB 1.565 31.825 30.300 -0.068 0.000 1.187 56 R HN 0.481 nan 8.270 nan 0.000 0.464 57 Y N -1.474 118.867 120.300 0.069 0.000 2.524 57 Y HA 0.303 4.854 4.550 0.001 0.000 0.347 57 Y C 1.117 177.028 175.900 0.019 0.000 1.005 57 Y CA -0.824 57.299 58.100 0.038 0.000 1.025 57 Y CB 2.062 40.536 38.460 0.024 0.000 1.275 57 Y HN 0.818 nan 8.280 nan 0.000 0.460 58 G N 1.073 109.963 108.800 0.150 0.000 2.402 58 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 58 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 58 G C 0.006 174.950 174.900 0.073 0.000 1.162 58 G CA 0.720 45.871 45.100 0.085 0.000 0.777 58 G HN 0.434 nan 8.290 nan 0.000 0.539 59 K N -1.108 119.337 120.400 0.074 0.000 2.542 59 K HA 0.651 4.971 4.320 0.000 0.000 0.259 59 K C -2.086 174.497 176.600 -0.028 0.000 0.932 59 K CA -0.750 55.548 56.287 0.017 0.000 0.820 59 K CB 2.067 34.569 32.500 0.004 0.000 1.345 59 K HN 0.030 nan 8.250 nan 0.000 0.432 60 I N 3.510 124.014 120.570 -0.110 0.000 2.722 60 I HA 0.390 4.560 4.170 0.000 0.000 0.292 60 I C -1.627 174.350 176.117 -0.234 0.000 1.267 60 I CA -0.957 60.199 61.300 -0.239 0.000 1.036 60 I CB 2.079 39.792 38.000 -0.478 0.000 1.281 60 I HN 0.393 nan 8.210 nan 0.000 0.423 61 V N 7.931 127.717 119.914 -0.214 0.000 2.347 61 V HA 0.455 4.575 4.120 0.000 0.000 0.280 61 V C 0.022 175.994 176.094 -0.202 0.000 1.021 61 V CA -0.326 61.878 62.300 -0.160 0.000 0.847 61 V CB 1.276 33.041 31.823 -0.098 0.000 0.990 61 V HN 0.415 nan 8.190 nan 0.000 0.444 62 I N 5.211 125.665 120.570 -0.192 0.000 2.354 62 I HA 0.480 4.650 4.170 0.000 0.000 0.292 62 I C 0.516 176.594 176.117 -0.066 0.000 0.989 62 I CA -0.598 60.597 61.300 -0.174 0.000 1.188 62 I CB 1.372 39.245 38.000 -0.212 0.000 1.342 62 I HN 0.455 nan 8.210 nan 0.000 0.457 63 R N 3.626 124.102 120.500 -0.040 0.000 2.389 63 R HA 0.160 4.500 4.340 0.000 0.000 0.295 63 R C 1.366 177.677 176.300 0.018 0.000 1.075 63 R CA 0.037 56.134 56.100 -0.005 0.000 1.005 63 R CB 0.907 31.200 30.300 -0.011 0.000 0.987 63 R HN 0.931 nan 8.270 nan 0.000 0.452 64 G N 2.127 110.950 108.800 0.039 0.000 2.475 64 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 64 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 64 G C 0.997 175.921 174.900 0.040 0.000 1.125 64 G CA 0.971 46.101 45.100 0.051 0.000 0.755 64 G HN 0.709 nan 8.290 nan 0.000 0.565 65 D N 0.592 121.008 120.400 0.027 0.000 2.228 65 D HA -0.092 4.548 4.640 0.000 0.000 0.203 65 D C 1.997 178.311 176.300 0.024 0.000 0.988 65 D CA 1.004 55.015 54.000 0.018 0.000 0.864 65 D CB -0.082 40.719 40.800 0.002 0.000 0.928 65 D HN 0.319 nan 8.370 nan 0.000 0.469 66 N N -0.496 118.223 118.700 0.031 0.000 2.336 66 N HA 0.012 4.752 4.740 0.000 0.000 0.189 66 N C -0.378 175.166 175.510 0.057 0.000 1.113 66 N CA 0.019 53.093 53.050 0.040 0.000 0.858 66 N CB 1.232 39.746 38.487 0.044 0.000 0.970 66 N HN 0.072 nan 8.380 nan 0.000 0.471 67 V N 1.999 121.946 119.914 0.055 0.000 2.498 67 V HA 0.075 4.195 4.120 0.000 0.000 0.279 67 V C 1.253 177.376 176.094 0.050 0.000 1.048 67 V CA -0.233 62.105 62.300 0.063 0.000 0.967 67 V CB 1.865 33.724 31.823 0.059 0.000 0.988 67 V HN 0.009 nan 8.190 nan 0.000 0.473 68 L N 4.435 125.690 121.223 0.052 0.000 2.145 68 L HA 0.537 4.877 4.340 0.000 0.000 0.201 68 L C 0.838 177.727 176.870 0.033 0.000 1.075 68 L CA 1.694 56.557 54.840 0.040 0.000 0.773 68 L CB -0.219 41.864 42.059 0.040 0.000 0.936 68 L HN 0.844 nan 8.230 nan 0.000 0.451 69 A N -1.610 121.232 122.820 0.037 0.000 2.599 69 A HA 0.685 5.005 4.320 0.000 0.000 0.290 69 A C -1.540 176.064 177.584 0.033 0.000 1.101 69 A CA -0.415 51.639 52.037 0.028 0.000 0.674 69 A CB 1.082 20.095 19.000 0.022 0.000 1.277 69 A HN -0.053 nan 8.150 nan 0.000 0.419 70 I N 0.746 121.328 120.570 0.020 0.000 2.569 70 I HA 0.544 4.714 4.170 0.000 0.000 0.290 70 I C -0.272 175.851 176.117 0.010 0.000 1.088 70 I CA -0.471 60.841 61.300 0.020 0.000 1.047 70 I CB 2.289 40.293 38.000 0.006 0.000 1.237 70 I HN 0.520 nan 8.210 nan 0.000 0.421 71 S N 7.013 122.722 115.700 0.015 0.000 2.605 71 S HA 0.608 5.078 4.470 0.000 0.000 0.308 71 S C -2.735 171.870 174.600 0.008 0.000 1.113 71 S CA -1.468 56.737 58.200 0.009 0.000 1.049 71 S CB 1.584 64.792 63.200 0.012 0.000 1.001 71 S HN 0.193 nan 8.310 nan 0.000 0.480 72 P HA 0.212 nan 4.420 nan 0.000 0.271 72 P C -0.100 177.203 177.300 0.005 0.000 1.216 72 P CA -0.142 62.958 63.100 -0.000 0.000 0.771 72 P CB 0.745 32.440 31.700 -0.008 0.000 0.864 73 T N 0.000 114.559 114.554 0.009 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.106 62.100 0.010 0.000 0.000 73 T CB 0.000 68.878 68.868 0.016 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000