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 1pk3_1_B DATA FIRST_RESID 13 DATA SEQUENCE QPIDWTIEEV IQYIESNDNS LAVHGDLFRK HEIDGKALLR LNSEMMMKYM DATA SEQUENCE GLKLGPALKI CNLVNKVN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.633 176.000 -0.612 0.000 1.003 13 Q CA 0.000 55.690 55.803 -0.188 0.000 1.022 13 Q CB 0.000 28.648 28.738 -0.151 0.000 1.108 14 P HA -0.200 nan 4.420 nan 0.000 0.217 14 P C 1.103 177.856 177.300 -0.911 0.000 1.158 14 P CA 1.193 63.139 63.100 -1.923 0.000 0.887 14 P CB 0.104 30.983 31.700 -1.369 0.000 0.792 15 I N -0.565 119.707 120.570 -0.496 0.000 2.530 15 I HA -0.210 3.960 4.170 0.001 0.000 0.257 15 I C 1.000 177.029 176.117 -0.146 0.000 1.179 15 I CA 1.843 62.995 61.300 -0.247 0.000 1.440 15 I CB -0.544 37.354 38.000 -0.170 0.000 1.087 15 I HN -0.106 nan 8.210 nan 0.000 0.440 16 D N -1.088 119.223 120.400 -0.149 0.000 2.360 16 D HA -0.040 4.600 4.640 0.001 0.000 0.210 16 D C 0.154 176.548 176.300 0.158 0.000 1.047 16 D CA -0.011 53.992 54.000 0.006 0.000 0.854 16 D CB -0.093 40.722 40.800 0.026 0.000 0.936 16 D HN 0.197 nan 8.370 nan 0.000 0.514 17 W N 3.079 124.367 121.300 -0.021 0.000 2.193 17 W HA 0.078 4.738 4.660 0.000 0.000 0.338 17 W C 1.433 177.954 176.519 0.004 0.000 1.310 17 W CA -0.739 56.597 57.345 -0.015 0.000 1.243 17 W CB -0.274 29.167 29.460 -0.031 0.000 1.165 17 W HN -0.210 nan 8.180 nan 0.000 0.566 18 T N -0.323 114.364 114.554 0.223 0.000 2.824 18 T HA 0.355 4.706 4.350 0.001 0.000 0.277 18 T C 1.372 176.151 174.700 0.132 0.000 0.975 18 T CA -0.665 61.515 62.100 0.133 0.000 0.966 18 T CB 0.924 69.837 68.868 0.075 0.000 1.054 18 T HN 0.331 nan 8.240 nan 0.000 0.533 19 I N 0.555 121.192 120.570 0.111 0.000 2.163 19 I HA -0.157 4.014 4.170 0.001 0.000 0.243 19 I C 2.773 178.933 176.117 0.073 0.000 1.085 19 I CA 1.402 62.776 61.300 0.124 0.000 1.347 19 I CB -0.362 37.710 38.000 0.120 0.000 1.044 19 I HN 0.669 nan 8.210 nan 0.000 0.408 20 E N 0.765 120.986 120.200 0.034 0.000 2.153 20 E HA -0.213 4.137 4.350 0.001 0.000 0.194 20 E C 2.015 178.570 176.600 -0.074 0.000 0.988 20 E CA 1.130 57.523 56.400 -0.012 0.000 0.811 20 E CB -0.209 29.483 29.700 -0.013 0.000 0.746 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 E N 0.278 120.420 120.200 -0.097 0.000 2.152 21 E HA -0.087 4.263 4.350 0.001 0.000 0.192 21 E C 2.191 178.580 176.600 -0.353 0.000 0.983 21 E CA 0.641 56.878 56.400 -0.272 0.000 0.818 21 E CB 0.134 29.634 29.700 -0.334 0.000 0.758 21 E HN 0.018 nan 8.360 nan 0.000 0.467 22 V N 1.459 121.309 119.914 -0.107 0.000 2.307 22 V HA -0.249 3.871 4.120 0.001 0.000 0.245 22 V C 2.209 178.210 176.094 -0.155 0.000 1.045 22 V CA 1.475 63.775 62.300 0.001 0.000 1.024 22 V CB -0.325 31.589 31.823 0.151 0.000 0.651 22 V HN 0.255 nan 8.190 nan 0.000 0.449 23 I N -0.407 120.050 120.570 -0.189 0.000 2.179 23 I HA -0.318 3.853 4.170 0.001 0.000 0.242 23 I C 2.684 178.686 176.117 -0.192 0.000 1.088 23 I CA 1.636 62.792 61.300 -0.240 0.000 1.357 23 I CB -0.435 37.496 38.000 -0.113 0.000 1.051 23 I HN 0.360 nan 8.210 nan 0.000 0.409 24 Q N -0.281 119.418 119.800 -0.168 0.000 2.096 24 Q HA -0.280 4.060 4.340 0.001 0.000 0.204 24 Q C 2.213 178.106 176.000 -0.178 0.000 0.982 24 Q CA 2.155 57.860 55.803 -0.164 0.000 0.850 24 Q CB -0.409 28.226 28.738 -0.172 0.000 0.901 24 Q HN 0.533 nan 8.270 nan 0.000 0.422 25 Y N 1.129 121.219 120.300 -0.350 0.000 2.128 25 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 25 Y C 1.805 177.603 175.900 -0.170 0.000 1.154 25 Y CA 1.503 59.414 58.100 -0.315 0.000 1.149 25 Y CB -0.238 37.938 38.460 -0.474 0.000 0.976 25 Y HN 0.019 nan 8.280 nan 0.000 0.505 26 I N 0.244 120.617 120.570 -0.329 0.000 2.163 26 I HA -0.283 3.887 4.170 0.001 0.000 0.240 26 I C 2.337 178.287 176.117 -0.279 0.000 1.081 26 I CA 1.833 62.917 61.300 -0.360 0.000 1.353 26 I CB -0.507 37.311 38.000 -0.303 0.000 1.054 26 I HN 0.287 nan 8.210 nan 0.000 0.407 27 E N 0.897 120.971 120.200 -0.210 0.000 2.051 27 E HA -0.217 4.133 4.350 0.001 0.000 0.192 27 E C 2.279 178.794 176.600 -0.142 0.000 0.991 27 E CA 1.905 58.219 56.400 -0.143 0.000 0.799 27 E CB -0.270 29.363 29.700 -0.111 0.000 0.748 27 E HN 0.556 nan 8.360 nan 0.000 0.449 28 S N 1.234 116.836 115.700 -0.163 0.000 2.399 28 S HA -0.102 4.368 4.470 0.001 0.000 0.231 28 S C 1.643 176.154 174.600 -0.149 0.000 1.022 28 S CA 0.957 59.075 58.200 -0.137 0.000 0.983 28 S CB -0.160 62.965 63.200 -0.126 0.000 0.803 28 S HN 0.159 nan 8.310 nan 0.000 0.480 29 N N 1.339 119.902 118.700 -0.228 0.000 2.424 29 N HA 0.089 4.829 4.740 0.001 0.000 0.178 29 N C -0.482 174.940 175.510 -0.147 0.000 1.060 29 N CA 0.677 53.598 53.050 -0.214 0.000 0.901 29 N CB 0.113 38.378 38.487 -0.369 0.000 0.979 29 N HN 0.473 nan 8.380 nan 0.000 0.451 30 D N -0.102 120.217 120.400 -0.135 0.000 2.319 30 D HA 0.104 4.745 4.640 0.001 0.000 0.237 30 D C 0.214 176.477 176.300 -0.062 0.000 1.353 30 D CA -0.362 53.591 54.000 -0.079 0.000 0.992 30 D CB 0.089 40.853 40.800 -0.060 0.000 1.368 30 D HN -0.125 nan 8.370 nan 0.000 0.564 31 N N 1.429 120.098 118.700 -0.052 0.000 2.205 31 N HA -0.196 4.545 4.740 0.001 0.000 0.186 31 N C 1.344 176.832 175.510 -0.036 0.000 1.015 31 N CA 1.509 54.532 53.050 -0.046 0.000 0.862 31 N CB 0.367 38.830 38.487 -0.039 0.000 0.986 31 N HN 0.401 nan 8.380 nan 0.000 0.429 32 S N -0.076 115.611 115.700 -0.021 0.000 2.547 32 S HA -0.002 4.469 4.470 0.001 0.000 0.235 32 S C 1.807 176.410 174.600 0.004 0.000 0.980 32 S CA 0.335 58.529 58.200 -0.010 0.000 0.941 32 S CB -0.186 63.020 63.200 0.011 0.000 0.763 32 S HN 0.323 nan 8.310 nan 0.000 0.532 33 L N 0.288 121.523 121.223 0.019 0.000 2.585 33 L HA 0.355 4.695 4.340 0.001 0.000 0.226 33 L C 2.751 179.638 176.870 0.028 0.000 1.113 33 L CA 0.474 55.369 54.840 0.091 0.000 0.876 33 L CB -0.475 41.644 42.059 0.099 0.000 1.072 33 L HN 0.401 nan 8.230 nan 0.000 0.468 34 A N 0.156 122.955 122.820 -0.035 0.000 1.978 34 A HA -0.211 4.110 4.320 0.001 0.000 0.220 34 A C 2.344 179.893 177.584 -0.058 0.000 1.170 34 A CA 1.856 53.867 52.037 -0.042 0.000 0.636 34 A CB -0.752 18.218 19.000 -0.051 0.000 0.810 34 A HN 0.211 nan 8.150 nan 0.000 0.448 35 V N -0.316 119.503 119.914 -0.158 0.000 2.720 35 V HA -0.189 3.932 4.120 0.001 0.000 0.256 35 V C 1.777 177.733 176.094 -0.231 0.000 1.082 35 V CA 2.172 64.330 62.300 -0.236 0.000 1.101 35 V CB -0.939 30.668 31.823 -0.362 0.000 0.693 35 V HN 0.732 nan 8.190 nan 0.000 0.479 36 H N -0.682 118.451 119.070 0.105 0.000 2.586 36 H HA 0.309 4.866 4.556 0.001 0.000 0.273 36 H C 2.107 177.604 175.328 0.282 0.000 0.997 36 H CA 0.564 56.715 56.048 0.173 0.000 1.177 36 H CB -0.054 29.829 29.762 0.202 0.000 1.471 36 H HN 0.506 nan 8.280 nan 0.000 0.538 37 G N 1.208 110.168 108.800 0.268 0.000 2.469 37 G HA2 -0.333 3.627 3.960 0.001 0.000 0.219 37 G HA3 -0.333 3.627 3.960 0.001 0.000 0.219 37 G C 1.490 176.569 174.900 0.298 0.000 1.150 37 G CA 1.205 46.453 45.100 0.247 0.000 0.763 37 G HN 0.348 nan 8.290 nan 0.000 0.561 38 D N 0.027 120.546 120.400 0.199 0.000 2.218 38 D HA -0.042 4.598 4.640 0.001 0.000 0.204 38 D C 2.518 178.920 176.300 0.171 0.000 0.976 38 D CA 0.410 54.500 54.000 0.151 0.000 0.853 38 D CB -0.183 40.672 40.800 0.090 0.000 0.939 38 D HN 0.354 nan 8.370 nan 0.000 0.481 39 L N -0.782 120.577 121.223 0.226 0.000 2.141 39 L HA -0.111 4.230 4.340 0.001 0.000 0.209 39 L C 1.816 178.759 176.870 0.122 0.000 1.094 39 L CA 0.553 55.492 54.840 0.165 0.000 0.763 39 L CB -0.424 41.708 42.059 0.123 0.000 0.908 39 L HN 0.086 nan 8.230 nan 0.000 0.437 40 F N 0.022 120.062 119.950 0.150 0.000 2.325 40 F HA -0.084 4.443 4.527 0.000 0.000 0.299 40 F C 2.650 178.510 175.800 0.100 0.000 1.090 40 F CA 0.927 59.010 58.000 0.137 0.000 1.392 40 F CB -0.338 38.732 39.000 0.117 0.000 1.053 40 F HN -0.075 nan 8.300 nan 0.000 0.521 41 R N 0.260 120.896 120.500 0.227 0.000 2.062 41 R HA -0.118 4.222 4.340 0.001 0.000 0.229 41 R C 2.225 178.550 176.300 0.041 0.000 1.128 41 R CA 1.265 57.437 56.100 0.121 0.000 0.960 41 R CB -0.455 29.897 30.300 0.087 0.000 0.855 41 R HN 0.189 nan 8.270 nan 0.000 0.432 42 K N 0.368 120.755 120.400 -0.022 0.000 2.063 42 K HA -0.165 4.155 4.320 0.001 0.000 0.208 42 K C 1.308 177.733 176.600 -0.291 0.000 1.048 42 K CA 1.428 57.606 56.287 -0.182 0.000 0.928 42 K CB 0.038 32.363 32.500 -0.292 0.000 0.713 42 K HN 0.329 nan 8.250 nan 0.000 0.442 43 H N 0.767 119.833 119.070 -0.007 0.000 2.526 43 H HA 0.100 4.657 4.556 0.001 0.000 0.274 43 H C -0.457 174.870 175.328 -0.003 0.000 0.999 43 H CA 0.394 56.426 56.048 -0.027 0.000 1.157 43 H CB 0.241 29.956 29.762 -0.078 0.000 1.407 43 H HN 0.333 nan 8.280 nan 0.000 0.568 44 E N 1.020 121.275 120.200 0.092 0.000 2.210 44 E HA -0.169 4.181 4.350 0.001 0.000 0.201 44 E C -0.538 176.137 176.600 0.125 0.000 1.339 44 E CA 0.048 56.505 56.400 0.095 0.000 0.699 44 E CB -1.113 28.621 29.700 0.057 0.000 1.126 44 E HN 0.325 nan 8.360 nan 0.000 0.355 45 I N 2.849 123.530 120.570 0.185 0.000 2.269 45 I HA 0.084 4.254 4.170 0.001 0.000 0.293 45 I C 1.005 177.275 176.117 0.256 0.000 1.106 45 I CA -0.260 61.176 61.300 0.227 0.000 1.248 45 I CB -0.182 38.009 38.000 0.319 0.000 1.444 45 I HN 0.192 nan 8.210 nan 0.000 0.497 46 D N 4.224 124.733 120.400 0.180 0.000 2.511 46 D HA 0.253 4.894 4.640 0.001 0.000 0.276 46 D C 1.392 177.805 176.300 0.188 0.000 1.220 46 D CA -0.487 53.620 54.000 0.177 0.000 1.077 46 D CB 0.271 41.147 40.800 0.127 0.000 1.126 46 D HN 0.358 nan 8.370 nan 0.000 0.583 47 G N -0.577 108.339 108.800 0.194 0.000 2.446 47 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 47 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 47 G C 1.306 176.217 174.900 0.018 0.000 1.168 47 G CA 0.795 45.968 45.100 0.122 0.000 0.771 47 G HN 0.467 nan 8.290 nan 0.000 0.551 48 K N 0.628 121.038 120.400 0.017 0.000 2.063 48 K HA -0.013 4.308 4.320 0.001 0.000 0.208 48 K C 2.931 179.541 176.600 0.016 0.000 1.048 48 K CA 1.103 57.387 56.287 -0.005 0.000 0.928 48 K CB -0.248 32.252 32.500 0.001 0.000 0.713 48 K HN 0.290 nan 8.250 nan 0.000 0.442 49 A N 1.515 124.364 122.820 0.049 0.000 1.930 49 A HA -0.123 4.197 4.320 0.001 0.000 0.217 49 A C 2.124 179.754 177.584 0.078 0.000 1.175 49 A CA 0.894 52.965 52.037 0.057 0.000 0.627 49 A CB -0.470 18.574 19.000 0.074 0.000 0.815 49 A HN 0.223 nan 8.150 nan 0.000 0.443 50 L N -0.003 121.292 121.223 0.120 0.000 2.042 50 L HA -0.129 4.211 4.340 0.001 0.000 0.210 50 L C 2.089 179.009 176.870 0.083 0.000 1.076 50 L CA 1.743 56.677 54.840 0.157 0.000 0.749 50 L CB -0.402 41.780 42.059 0.205 0.000 0.893 50 L HN 0.406 nan 8.230 nan 0.000 0.432 51 L N -0.831 120.405 121.223 0.021 0.000 2.456 51 L HA -0.078 4.262 4.340 0.001 0.000 0.224 51 L C 1.800 178.671 176.870 0.002 0.000 1.148 51 L CA 0.254 55.085 54.840 -0.014 0.000 0.825 51 L CB -0.511 41.509 42.059 -0.065 0.000 0.937 51 L HN 0.248 nan 8.230 nan 0.000 0.450 52 R N -0.582 119.927 120.500 0.016 0.000 2.397 52 R HA 0.268 4.608 4.340 0.001 0.000 0.241 52 R C 0.110 176.424 176.300 0.023 0.000 0.914 52 R CA -0.291 55.816 56.100 0.012 0.000 1.071 52 R CB -0.203 30.100 30.300 0.005 0.000 1.116 52 R HN 0.111 nan 8.270 nan 0.000 0.524 53 L N 2.746 123.994 121.223 0.041 0.000 2.417 53 L HA 0.179 4.519 4.340 0.001 0.000 0.268 53 L C -0.029 176.868 176.870 0.044 0.000 1.158 53 L CA -0.072 54.795 54.840 0.046 0.000 0.819 53 L CB 0.696 42.797 42.059 0.071 0.000 1.112 53 L HN 0.248 nan 8.230 nan 0.000 0.458 54 N N 0.187 118.908 118.700 0.036 0.000 2.697 54 N HA 0.366 5.107 4.740 0.001 0.000 0.272 54 N C 0.116 175.638 175.510 0.019 0.000 1.381 54 N CA -0.398 52.670 53.050 0.030 0.000 0.797 54 N CB 0.895 39.397 38.487 0.024 0.000 1.523 54 N HN 0.342 nan 8.380 nan 0.000 0.518 55 S N -0.473 115.234 115.700 0.012 0.000 2.370 55 S HA -0.204 4.266 4.470 0.001 0.000 0.226 55 S C 1.298 175.883 174.600 -0.026 0.000 1.033 55 S CA 1.487 59.684 58.200 -0.004 0.000 1.011 55 S CB -0.486 62.712 63.200 -0.003 0.000 0.852 55 S HN 0.764 nan 8.310 nan 0.000 0.457 56 E N 0.754 120.941 120.200 -0.023 0.000 2.077 56 E HA -0.149 4.202 4.350 0.001 0.000 0.193 56 E C 2.032 178.591 176.600 -0.067 0.000 0.989 56 E CA 1.077 57.448 56.400 -0.047 0.000 0.800 56 E CB -0.131 29.550 29.700 -0.033 0.000 0.746 56 E HN 0.483 nan 8.360 nan 0.000 0.452 57 M N -0.284 119.314 119.600 -0.002 0.000 2.117 57 M HA -0.177 4.303 4.480 0.001 0.000 0.262 57 M C 2.425 178.730 176.300 0.008 0.000 1.065 57 M CA 1.480 56.830 55.300 0.083 0.000 1.114 57 M CB -0.175 32.507 32.600 0.137 0.000 1.361 57 M HN 0.235 nan 8.290 nan 0.000 0.408 58 M N -0.638 118.935 119.600 -0.044 0.000 2.117 58 M HA -0.219 4.261 4.480 0.001 0.000 0.262 58 M C 2.235 178.454 176.300 -0.135 0.000 1.065 58 M CA 1.651 56.886 55.300 -0.108 0.000 1.114 58 M CB -0.362 32.184 32.600 -0.090 0.000 1.361 58 M HN 0.338 nan 8.290 nan 0.000 0.408 59 M N -0.602 118.924 119.600 -0.123 0.000 2.156 59 M HA -0.179 4.302 4.480 0.001 0.000 0.264 59 M C 2.258 178.448 176.300 -0.184 0.000 1.067 59 M CA 1.518 56.739 55.300 -0.133 0.000 1.131 59 M CB -0.403 32.133 32.600 -0.107 0.000 1.368 59 M HN 0.160 nan 8.290 nan 0.000 0.416 60 K N -0.027 120.206 120.400 -0.279 0.000 2.062 60 K HA -0.134 4.187 4.320 0.001 0.000 0.205 60 K C 1.352 177.625 176.600 -0.544 0.000 1.051 60 K CA 1.515 57.512 56.287 -0.484 0.000 0.941 60 K CB 0.110 32.150 32.500 -0.766 0.000 0.719 60 K HN 0.331 nan 8.250 nan 0.000 0.440 61 Y N -1.165 119.054 120.300 -0.135 0.000 2.507 61 Y HA 0.190 4.740 4.550 0.001 0.000 0.263 61 Y C 1.730 177.430 175.900 -0.332 0.000 1.093 61 Y CA -0.073 57.917 58.100 -0.183 0.000 1.285 61 Y CB 0.464 38.810 38.460 -0.190 0.000 1.115 61 Y HN -0.081 nan 8.280 nan 0.000 0.533 62 M N -0.706 118.744 119.600 -0.250 0.000 2.371 62 M HA 0.306 4.786 4.480 0.001 0.000 0.246 62 M C 1.329 177.564 176.300 -0.109 0.000 1.103 62 M CA 0.606 55.693 55.300 -0.355 0.000 1.010 62 M CB 0.680 33.024 32.600 -0.425 0.000 1.457 62 M HN 0.359 nan 8.290 nan 0.000 0.486 63 G N 1.945 110.689 108.800 -0.093 0.000 2.168 63 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 63 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 63 G C -0.005 174.850 174.900 -0.074 0.000 0.997 63 G CA -0.028 45.039 45.100 -0.054 0.000 0.708 63 G HN 0.400 nan 8.290 nan 0.000 0.520 64 L N 0.172 121.320 121.223 -0.126 0.000 2.417 64 L HA 0.411 4.751 4.340 0.001 0.000 0.268 64 L C 1.007 177.806 176.870 -0.119 0.000 1.158 64 L CA -0.692 54.044 54.840 -0.174 0.000 0.819 64 L CB 0.601 42.522 42.059 -0.230 0.000 1.112 64 L HN -0.068 nan 8.230 nan 0.000 0.458 65 K N 1.372 121.711 120.400 -0.102 0.000 2.102 65 K HA 0.106 4.427 4.320 0.001 0.000 0.244 65 K C 0.793 177.361 176.600 -0.053 0.000 1.021 65 K CA -0.556 55.697 56.287 -0.055 0.000 0.913 65 K CB 0.812 33.299 32.500 -0.021 0.000 1.062 65 K HN 0.350 nan 8.250 nan 0.000 0.485 66 L N 2.197 123.399 121.223 -0.035 0.000 2.013 66 L HA -0.174 4.166 4.340 0.001 0.000 0.212 66 L C 1.914 178.776 176.870 -0.014 0.000 1.073 66 L CA 2.605 57.430 54.840 -0.026 0.000 0.753 66 L CB -1.151 40.897 42.059 -0.018 0.000 0.890 66 L HN 0.900 nan 8.230 nan 0.000 0.432 67 G N -0.578 108.219 108.800 -0.004 0.000 2.545 67 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 67 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 67 G C -0.525 174.384 174.900 0.015 0.000 1.218 67 G CA 1.055 46.161 45.100 0.011 0.000 0.787 67 G HN 0.398 nan 8.290 nan 0.000 0.571 68 P HA -0.037 nan 4.420 nan 0.000 0.215 68 P C 2.210 179.509 177.300 -0.003 0.000 1.153 68 P CA 2.020 65.122 63.100 0.004 0.000 0.853 68 P CB -0.174 31.452 31.700 -0.123 0.000 0.788 69 A N -0.578 122.224 122.820 -0.031 0.000 1.877 69 A HA -0.182 4.139 4.320 0.001 0.000 0.216 69 A C 2.219 179.816 177.584 0.021 0.000 1.186 69 A CA 1.516 53.546 52.037 -0.012 0.000 0.620 69 A CB -1.672 17.307 19.000 -0.035 0.000 0.822 69 A HN 0.108 nan 8.150 nan 0.000 0.443 70 L N -0.959 120.274 121.223 0.016 0.000 2.046 70 L HA -0.207 4.133 4.340 0.001 0.000 0.208 70 L C 2.580 179.474 176.870 0.040 0.000 1.077 70 L CA 1.812 56.667 54.840 0.025 0.000 0.747 70 L CB -0.438 41.631 42.059 0.017 0.000 0.896 70 L HN 0.358 nan 8.230 nan 0.000 0.432 71 K N 0.103 120.528 120.400 0.043 0.000 2.097 71 K HA -0.104 4.216 4.320 0.001 0.000 0.205 71 K C 2.017 178.657 176.600 0.067 0.000 1.050 71 K CA 1.161 57.477 56.287 0.049 0.000 0.938 71 K CB -0.085 32.444 32.500 0.049 0.000 0.718 71 K HN 0.240 nan 8.250 nan 0.000 0.442 72 I N 0.436 121.061 120.570 0.091 0.000 2.286 72 I HA -0.314 3.856 4.170 0.001 0.000 0.245 72 I C 2.663 178.861 176.117 0.136 0.000 1.104 72 I CA 0.625 62.008 61.300 0.137 0.000 1.397 72 I CB -0.303 37.823 38.000 0.210 0.000 1.072 72 I HN 0.330 nan 8.210 nan 0.000 0.417 73 C N 1.370 120.731 119.300 0.102 0.000 2.413 73 C HA -0.226 4.234 4.460 0.001 0.000 0.276 73 C C 2.736 177.778 174.990 0.087 0.000 1.248 73 C CA 2.026 61.097 59.018 0.088 0.000 1.742 73 C CB -1.302 26.472 27.740 0.057 0.000 2.017 73 C HN 0.579 nan 8.230 nan 0.000 0.481 74 N N 0.141 118.886 118.700 0.076 0.000 2.120 74 N HA -0.063 4.677 4.740 0.001 0.000 0.188 74 N C 1.654 177.224 175.510 0.100 0.000 1.024 74 N CA 1.755 54.847 53.050 0.071 0.000 0.852 74 N CB -0.449 38.070 38.487 0.052 0.000 1.003 74 N HN 0.623 nan 8.380 nan 0.000 0.424 75 L N -0.587 120.709 121.223 0.120 0.000 2.141 75 L HA -0.091 4.249 4.340 0.001 0.000 0.209 75 L C 2.086 179.147 176.870 0.318 0.000 1.094 75 L CA 0.563 55.517 54.840 0.189 0.000 0.763 75 L CB -0.299 41.826 42.059 0.110 0.000 0.908 75 L HN 0.089 nan 8.230 nan 0.000 0.437 76 V N 0.044 120.101 119.914 0.238 0.000 2.427 76 V HA -0.261 3.859 4.120 0.001 0.000 0.248 76 V C 1.932 178.086 176.094 0.099 0.000 1.051 76 V CA 1.936 64.345 62.300 0.181 0.000 1.048 76 V CB -0.745 31.162 31.823 0.140 0.000 0.666 76 V HN 0.525 nan 8.190 nan 0.000 0.456 77 N N -0.088 118.667 118.700 0.091 0.000 2.289 77 N HA -0.175 4.566 4.740 0.001 0.000 0.184 77 N C 1.697 177.241 175.510 0.057 0.000 1.016 77 N CA 0.914 53.998 53.050 0.056 0.000 0.872 77 N CB -0.122 38.396 38.487 0.052 0.000 0.973 77 N HN 0.505 nan 8.380 nan 0.000 0.433 78 K N 0.565 121.025 120.400 0.100 0.000 2.365 78 K HA -0.022 4.298 4.320 0.001 0.000 0.199 78 K C 1.094 177.738 176.600 0.074 0.000 1.045 78 K CA 0.776 57.127 56.287 0.106 0.000 0.962 78 K CB 0.367 32.969 32.500 0.171 0.000 0.759 78 K HN 0.198 nan 8.250 nan 0.000 0.469 79 V N -2.173 117.756 119.914 0.026 0.000 3.070 79 V HA 0.245 4.366 4.120 0.001 0.000 0.345 79 V C -0.426 175.591 176.094 -0.128 0.000 1.403 79 V CA -1.022 61.225 62.300 -0.088 0.000 1.155 79 V CB -0.865 30.810 31.823 -0.248 0.000 1.140 79 V HN 0.215 nan 8.190 nan 0.000 0.505 80 N N 0.000 118.663 118.700 -0.062 0.000 0.000 80 N HA 0.000 4.740 4.740 0.001 0.000 0.000 80 N CA 0.000 53.012 53.050 -0.063 0.000 0.000 80 N CB 0.000 38.437 38.487 -0.083 0.000 0.000 80 N HN 0.000 nan 8.380 nan 0.000 0.000