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 1wnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXXXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 I N 3.125 123.604 120.570 -0.151 0.000 2.359 2 I HA 0.325 4.495 4.170 0.000 0.000 0.284 2 I C -0.612 175.437 176.117 -0.114 0.000 1.018 2 I CA -0.389 60.818 61.300 -0.155 0.000 1.173 2 I CB 1.506 39.356 38.000 -0.248 0.000 1.326 2 I HN 0.280 nan 8.210 nan 0.000 0.462 3 K N 8.484 128.836 120.400 -0.079 0.000 2.263 3 K HA 0.390 4.710 4.320 0.000 0.000 0.282 3 K C -2.376 174.190 176.600 -0.056 0.000 1.089 3 K CA -1.512 54.739 56.287 -0.060 0.000 0.907 3 K CB 0.787 33.260 32.500 -0.045 0.000 1.148 3 K HN 0.209 nan 8.250 nan 0.000 0.470 4 P HA 0.049 nan 4.420 nan 0.000 0.271 4 P C -0.861 176.416 177.300 -0.038 0.000 1.216 4 P CA -0.117 62.953 63.100 -0.050 0.000 0.776 4 P CB 0.609 32.278 31.700 -0.051 0.000 0.881 5 L N 2.157 123.360 121.223 -0.033 0.000 2.309 5 L HA 0.526 4.866 4.340 0.000 0.000 0.282 5 L C 1.453 178.310 176.870 -0.023 0.000 1.036 5 L CA 0.012 54.837 54.840 -0.026 0.000 0.806 5 L CB 0.808 42.854 42.059 -0.023 0.000 1.220 5 L HN 0.749 nan 8.230 nan 0.000 0.429 6 G N 2.770 111.558 108.800 -0.020 0.000 2.591 6 G HA2 -0.395 3.565 3.960 0.000 0.000 0.298 6 G HA3 -0.395 3.565 3.960 0.000 0.000 0.298 6 G C 0.264 175.153 174.900 -0.018 0.000 1.195 6 G CA 0.537 45.627 45.100 -0.017 0.000 0.989 6 G HN 0.765 nan 8.290 nan 0.000 0.551 7 D N 1.930 122.320 120.400 -0.017 0.000 3.008 7 D HA 0.412 5.052 4.640 0.000 0.000 0.242 7 D C 1.048 177.334 176.300 -0.023 0.000 1.222 7 D CA 0.303 54.293 54.000 -0.017 0.000 0.883 7 D CB -0.240 40.552 40.800 -0.012 0.000 1.110 7 D HN 0.476 nan 8.370 nan 0.000 0.455 8 R N -0.993 119.490 120.500 -0.029 0.000 2.888 8 R HA 0.727 5.067 4.340 0.000 0.000 0.264 8 R C -0.963 175.310 176.300 -0.045 0.000 1.045 8 R CA -1.191 54.885 56.100 -0.040 0.000 0.962 8 R CB 2.094 32.368 30.300 -0.042 0.000 1.210 8 R HN -0.011 nan 8.270 nan 0.000 0.479 9 V N -2.233 117.645 119.914 -0.060 0.000 3.159 9 V HA 0.728 4.848 4.120 0.000 0.000 0.308 9 V C -1.086 174.963 176.094 -0.075 0.000 1.190 9 V CA -0.826 61.438 62.300 -0.060 0.000 1.037 9 V CB 2.247 34.037 31.823 -0.056 0.000 1.060 9 V HN 0.399 nan 8.190 nan 0.000 0.437 10 V N 2.570 122.446 119.914 -0.063 0.000 2.495 10 V HA 0.796 4.916 4.120 0.000 0.000 0.298 10 V C 0.057 176.142 176.094 -0.016 0.000 1.031 10 V CA -0.028 62.238 62.300 -0.056 0.000 0.871 10 V CB 1.434 33.203 31.823 -0.089 0.000 0.988 10 V HN 1.292 nan 8.190 nan 0.000 0.432 11 V N 2.161 122.079 119.914 0.007 0.000 3.074 11 V HA 0.837 4.957 4.120 0.000 0.000 0.314 11 V C -0.752 175.433 176.094 0.150 0.000 1.117 11 V CA -1.205 61.129 62.300 0.057 0.000 1.014 11 V CB 2.172 34.004 31.823 0.014 0.000 1.057 11 V HN 0.751 nan 8.190 nan 0.000 0.438 12 K N 2.229 122.719 120.400 0.149 0.000 2.293 12 K HA 0.491 4.811 4.320 0.000 0.000 0.267 12 K C 0.056 176.719 176.600 0.105 0.000 1.010 12 K CA -0.504 55.854 56.287 0.119 0.000 0.875 12 K CB 1.253 33.809 32.500 0.093 0.000 1.106 12 K HN 0.909 nan 8.250 nan 0.000 0.450 13 R N 3.648 124.210 120.500 0.104 0.000 2.905 13 R HA 0.210 4.550 4.340 0.000 0.000 0.273 13 R C -0.242 176.093 176.300 0.058 0.000 1.033 13 R CA 0.253 56.431 56.100 0.129 0.000 1.182 13 R CB 0.368 30.739 30.300 0.119 0.000 1.097 13 R HN 0.686 nan 8.270 nan 0.000 0.504 35 Q N 1.210 120.675 119.800 -0.558 0.000 2.348 35 Q HA 0.608 4.948 4.340 0.000 0.000 0.271 35 Q C -0.690 174.912 176.000 -0.663 0.000 1.067 35 Q CA -0.701 54.668 55.803 -0.724 0.000 0.839 35 Q CB 3.135 31.114 28.738 -1.266 0.000 1.354 35 Q HN 0.376 nan 8.270 nan 0.000 0.447 36 K N -0.064 120.125 120.400 -0.352 0.000 2.259 36 K HA 0.845 5.165 4.320 0.000 0.000 0.249 36 K C -0.468 176.167 176.600 0.058 0.000 0.942 36 K CA -0.783 55.435 56.287 -0.115 0.000 0.816 36 K CB 2.156 34.619 32.500 -0.062 0.000 1.155 36 K HN 0.763 nan 8.250 nan 0.000 0.428 37 G N 1.036 109.954 108.800 0.197 0.000 2.673 37 G HA2 0.290 4.250 3.960 0.000 0.000 0.292 37 G HA3 0.290 4.250 3.960 0.000 0.000 0.292 37 G C -1.828 173.164 174.900 0.152 0.000 1.450 37 G CA -0.670 44.572 45.100 0.236 0.000 0.837 37 G HN 0.387 nan 8.290 nan 0.000 0.505 38 K N 1.049 121.516 120.400 0.111 0.000 2.211 38 K HA 0.537 4.857 4.320 0.000 0.000 0.275 38 K C -0.201 176.442 176.600 0.072 0.000 1.024 38 K CA -0.536 55.798 56.287 0.078 0.000 0.887 38 K CB 1.478 34.015 32.500 0.063 0.000 1.084 38 K HN 0.216 nan 8.250 nan 0.000 0.463 39 V N 7.347 127.293 119.914 0.053 0.000 2.479 39 V HA 0.015 4.135 4.120 0.000 0.000 0.281 39 V C 1.192 177.304 176.094 0.030 0.000 1.031 39 V CA 0.260 62.579 62.300 0.032 0.000 1.038 39 V CB 0.450 32.285 31.823 0.020 0.000 0.981 39 V HN 0.804 nan 8.190 nan 0.000 0.478 40 I N 2.284 122.870 120.570 0.027 0.000 4.312 40 I HA 0.679 4.849 4.170 0.000 0.000 0.324 40 I C 0.708 176.822 176.117 -0.006 0.000 1.298 40 I CA 0.100 61.413 61.300 0.023 0.000 1.231 40 I CB 0.599 38.629 38.000 0.051 0.000 1.152 40 I HN 0.511 nan 8.210 nan 0.000 0.421 41 A N 1.900 124.706 122.820 -0.022 0.000 2.455 41 A HA 0.729 5.049 4.320 0.000 0.000 0.300 41 A C -0.744 176.819 177.584 -0.034 0.000 1.040 41 A CA -0.378 51.637 52.037 -0.037 0.000 0.697 41 A CB 1.879 20.840 19.000 -0.066 0.000 1.265 41 A HN 0.363 nan 8.150 nan 0.000 0.407 42 V N 0.382 120.279 119.914 -0.029 0.000 2.680 42 V HA 0.971 5.091 4.120 0.000 0.000 0.309 42 V C 0.429 176.507 176.094 -0.027 0.000 1.052 42 V CA 0.112 62.397 62.300 -0.026 0.000 0.908 42 V CB 1.260 33.072 31.823 -0.017 0.000 1.001 42 V HN 1.488 nan 8.190 nan 0.000 0.431 43 G N 2.024 110.808 108.800 -0.028 0.000 2.588 43 G HA2 0.428 4.388 3.960 0.000 0.000 0.281 43 G HA3 0.428 4.388 3.960 0.000 0.000 0.281 43 G C 0.893 175.782 174.900 -0.019 0.000 1.236 43 G CA 0.165 45.249 45.100 -0.026 0.000 0.969 43 G HN 1.447 nan 8.290 nan 0.000 0.504 44 T N -2.878 111.665 114.554 -0.017 0.000 3.085 44 T HA 0.412 4.762 4.350 0.000 0.000 0.263 44 T C 1.299 175.992 174.700 -0.012 0.000 1.127 44 T CA 0.968 63.059 62.100 -0.014 0.000 1.103 44 T CB -0.499 68.362 68.868 -0.013 0.000 0.921 44 T HN 2.257 nan 8.240 nan 0.000 0.510 45 G N 1.335 110.127 108.800 -0.013 0.000 2.655 45 G HA2 -0.132 3.828 3.960 0.000 0.000 0.680 45 G HA3 -0.132 3.828 3.960 0.000 0.000 0.680 45 G C -0.662 174.233 174.900 -0.009 0.000 1.302 45 G CA -0.603 44.491 45.100 -0.010 0.000 0.872 45 G HN 0.669 nan 8.290 nan 0.000 0.540 46 R N -0.619 119.876 120.500 -0.007 0.000 2.490 46 R HA 0.525 4.865 4.340 0.000 0.000 0.280 46 R C -0.079 176.218 176.300 -0.005 0.000 1.077 46 R CA -0.492 55.605 56.100 -0.006 0.000 1.065 46 R CB 0.729 31.026 30.300 -0.004 0.000 1.003 46 R HN 0.559 nan 8.270 nan 0.000 0.470 47 V N 6.600 126.512 119.914 -0.005 0.000 2.394 47 V HA 0.268 4.388 4.120 0.000 0.000 0.282 47 V C 0.416 176.508 176.094 -0.003 0.000 1.031 47 V CA -0.667 61.631 62.300 -0.004 0.000 0.881 47 V CB 1.310 33.131 31.823 -0.004 0.000 0.982 47 V HN 0.679 nan 8.190 nan 0.000 0.451 48 L N 3.174 124.396 121.223 -0.002 0.000 2.421 48 L HA 0.405 4.745 4.340 0.000 0.000 0.263 48 L C 1.509 178.378 176.870 -0.001 0.000 1.122 48 L CA -0.606 54.233 54.840 -0.002 0.000 0.804 48 L CB 0.622 42.680 42.059 -0.001 0.000 1.150 48 L HN 0.552 nan 8.230 nan 0.000 0.457 49 E N 1.458 121.658 120.200 -0.001 0.000 2.331 49 E HA -0.171 4.179 4.350 0.000 0.000 0.199 49 E C 1.044 177.644 176.600 -0.001 0.000 1.008 49 E CA 0.814 57.214 56.400 -0.001 0.000 0.843 49 E CB -0.281 29.419 29.700 -0.001 0.000 0.761 49 E HN 0.614 nan 8.360 nan 0.000 0.507 50 N N -0.459 118.241 118.700 -0.001 0.000 2.313 50 N HA 0.014 4.754 4.740 0.000 0.000 0.207 50 N C 1.155 176.664 175.510 -0.001 0.000 1.141 50 N CA 0.771 53.821 53.050 -0.001 0.000 0.830 50 N CB 0.447 38.934 38.487 -0.001 0.000 1.008 50 N HN 0.112 nan 8.380 nan 0.000 0.481 51 G N -0.073 108.726 108.800 -0.002 0.000 2.267 51 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 51 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 51 G C -0.082 174.817 174.900 -0.002 0.000 0.998 51 G CA 0.243 45.342 45.100 -0.002 0.000 0.620 51 G HN 0.523 nan 8.290 nan 0.000 0.529 52 Q N 0.078 119.877 119.800 -0.002 0.000 2.392 52 Q HA 0.415 4.755 4.340 0.000 0.000 0.262 52 Q C 0.521 176.519 176.000 -0.003 0.000 1.003 52 Q CA -0.046 55.756 55.803 -0.002 0.000 0.888 52 Q CB 0.649 29.386 28.738 -0.002 0.000 1.260 52 Q HN 0.377 nan 8.270 nan 0.000 0.435 53 R N 2.210 122.708 120.500 -0.003 0.000 2.272 53 R HA 0.278 4.618 4.340 0.000 0.000 0.323 53 R C -1.320 174.978 176.300 -0.004 0.000 1.002 53 R CA -0.394 55.703 56.100 -0.004 0.000 0.900 53 R CB 0.690 30.987 30.300 -0.005 0.000 1.151 53 R HN 0.383 nan 8.270 nan 0.000 0.507 54 V N 7.372 127.284 119.914 -0.003 0.000 2.439 54 V HA 0.170 4.290 4.120 0.000 0.000 0.271 54 V C -1.885 174.206 176.094 -0.004 0.000 1.040 54 V CA -1.418 60.880 62.300 -0.003 0.000 1.002 54 V CB 0.763 32.585 31.823 -0.002 0.000 1.000 54 V HN 0.719 nan 8.190 nan 0.000 0.477 55 P HA 0.187 nan 4.420 nan 0.000 0.272 55 P C -0.125 177.173 177.300 -0.004 0.000 1.230 55 P CA -0.388 62.709 63.100 -0.004 0.000 0.788 55 P CB 0.535 32.233 31.700 -0.003 0.000 0.949 56 L N 1.520 122.740 121.223 -0.006 0.000 2.456 56 L HA 0.059 4.399 4.340 0.000 0.000 0.272 56 L C 1.828 178.697 176.870 -0.002 0.000 1.189 56 L CA 0.323 55.160 54.840 -0.005 0.000 0.846 56 L CB 0.061 42.115 42.059 -0.009 0.000 1.111 56 L HN 0.538 nan 8.230 nan 0.000 0.475 57 E N 1.216 121.417 120.200 0.001 0.000 2.208 57 E HA -0.073 4.277 4.350 0.000 0.000 0.193 57 E C 0.270 176.873 176.600 0.006 0.000 0.988 57 E CA 0.201 56.603 56.400 0.004 0.000 0.828 57 E CB 0.454 30.157 29.700 0.006 0.000 0.763 57 E HN 0.509 nan 8.360 nan 0.000 0.478 58 V N -0.296 119.621 119.914 0.005 0.000 2.863 58 V HA 0.419 4.539 4.120 0.000 0.000 0.307 58 V C -0.333 175.764 176.094 0.004 0.000 1.061 58 V CA -0.851 61.453 62.300 0.008 0.000 1.024 58 V CB 1.534 33.363 31.823 0.011 0.000 1.049 58 V HN 0.106 nan 8.190 nan 0.000 0.471 59 K N 0.647 121.051 120.400 0.007 0.000 2.433 59 K HA 0.597 4.917 4.320 0.000 0.000 0.252 59 K C -0.701 175.904 176.600 0.008 0.000 1.015 59 K CA -0.879 55.410 56.287 0.005 0.000 0.860 59 K CB 1.981 34.484 32.500 0.005 0.000 1.359 59 K HN 0.698 nan 8.250 nan 0.000 0.452 60 E N -0.084 120.119 120.200 0.006 0.000 2.465 60 E HA 0.121 4.471 4.350 0.000 0.000 0.260 60 E C 0.496 177.104 176.600 0.014 0.000 0.980 60 E CA 1.301 57.707 56.400 0.010 0.000 0.927 60 E CB 0.457 30.161 29.700 0.007 0.000 0.934 60 E HN 0.903 nan 8.360 nan 0.000 0.459 61 G N 3.519 112.331 108.800 0.021 0.000 2.349 61 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 61 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 61 G C -0.202 174.713 174.900 0.025 0.000 1.044 61 G CA -0.282 44.831 45.100 0.022 0.000 0.633 61 G HN 0.581 nan 8.290 nan 0.000 0.506 62 D N 1.428 121.843 120.400 0.025 0.000 2.487 62 D HA 0.360 5.000 4.640 0.000 0.000 0.243 62 D C 0.402 176.726 176.300 0.040 0.000 1.154 62 D CA 0.300 54.317 54.000 0.028 0.000 0.876 62 D CB 0.870 41.686 40.800 0.026 0.000 1.161 62 D HN 0.220 nan 8.370 nan 0.000 0.478 63 I N 3.094 123.688 120.570 0.040 0.000 2.352 63 I HA 0.051 4.221 4.170 0.000 0.000 0.290 63 I C 0.383 176.538 176.117 0.063 0.000 1.036 63 I CA -0.429 60.902 61.300 0.053 0.000 1.336 63 I CB 0.971 38.993 38.000 0.037 0.000 1.407 63 I HN 0.116 nan 8.210 nan 0.000 0.497 64 V N 5.422 125.397 119.914 0.101 0.000 2.975 64 V HA 0.753 4.873 4.120 0.000 0.000 0.318 64 V C -0.289 175.901 176.094 0.162 0.000 1.077 64 V CA -0.782 61.592 62.300 0.124 0.000 1.000 64 V CB 1.889 33.795 31.823 0.139 0.000 1.066 64 V HN 0.289 nan 8.190 nan 0.000 0.452 65 V N 3.779 123.772 119.914 0.131 0.000 2.448 65 V HA 0.686 4.806 4.120 0.000 0.000 0.295 65 V C -0.386 175.799 176.094 0.153 0.000 1.025 65 V CA -0.243 62.089 62.300 0.054 0.000 0.859 65 V CB 0.929 32.749 31.823 -0.005 0.000 0.988 65 V HN 0.969 nan 8.190 nan 0.000 0.431 66 F N 2.221 122.163 119.950 -0.013 0.000 2.613 66 F HA 0.952 5.479 4.527 0.000 0.000 0.314 66 F C 0.244 176.029 175.800 -0.024 0.000 1.075 66 F CA -1.426 56.567 58.000 -0.011 0.000 0.945 66 F CB 1.206 40.206 39.000 -0.001 0.000 1.310 66 F HN 0.601 nan 8.300 nan 0.000 0.467 67 A N 2.096 125.003 122.820 0.145 0.000 2.520 67 A HA 0.190 4.510 4.320 0.000 0.000 0.235 67 A C 0.229 177.801 177.584 -0.021 0.000 1.065 67 A CA -0.420 51.633 52.037 0.028 0.000 0.764 67 A CB 0.086 19.131 19.000 0.075 0.000 1.002 67 A HN 0.882 nan 8.150 nan 0.000 0.502 68 K N 1.058 121.353 120.400 -0.175 0.000 2.350 68 K HA 0.259 4.579 4.320 0.000 0.000 0.279 68 K C -0.681 175.776 176.600 -0.238 0.000 1.027 68 K CA 0.232 56.303 56.287 -0.359 0.000 0.969 68 K CB -0.109 32.024 32.500 -0.611 0.000 0.954 68 K HN 0.787 nan 8.250 nan 0.000 0.474 69 Y N -0.872 119.473 120.300 0.076 0.000 4.936 69 Y HA -0.271 4.279 4.550 0.000 0.000 0.266 69 Y C 0.812 176.775 175.900 0.106 0.000 0.909 69 Y CA -0.086 58.062 58.100 0.079 0.000 1.828 69 Y CB -1.747 36.741 38.460 0.047 0.000 1.283 69 Y HN 0.790 nan 8.280 nan 0.000 0.511 70 G N 0.566 109.536 108.800 0.284 0.000 2.562 70 G HA2 0.538 4.498 3.960 0.000 0.000 0.275 70 G HA3 0.538 4.498 3.960 0.000 0.000 0.275 70 G C 0.576 175.586 174.900 0.183 0.000 1.196 70 G CA 0.467 45.705 45.100 0.230 0.000 0.908 70 G HN 1.072 nan 8.290 nan 0.000 0.524 71 G N -1.189 107.648 108.800 0.061 0.000 2.860 71 G HA2 0.135 4.095 3.960 0.000 0.000 0.553 71 G HA3 0.135 4.095 3.960 0.000 0.000 0.553 71 G C -0.211 174.704 174.900 0.024 0.000 1.439 71 G CA -0.070 45.016 45.100 -0.024 0.000 0.879 71 G HN 1.190 nan 8.290 nan 0.000 0.545 72 T N 1.844 116.398 114.554 0.001 0.000 2.779 72 T HA 0.513 4.863 4.350 0.000 0.000 0.280 72 T C -0.117 174.605 174.700 0.037 0.000 0.987 72 T CA -0.619 61.495 62.100 0.023 0.000 0.966 72 T CB 1.648 70.522 68.868 0.010 0.000 0.933 72 T HN 0.523 nan 8.240 nan 0.000 0.442 73 E N 2.291 122.525 120.200 0.057 0.000 2.290 73 E HA 0.285 4.635 4.350 0.000 0.000 0.277 73 E C -0.640 176.002 176.600 0.069 0.000 1.035 73 E CA -0.309 56.133 56.400 0.070 0.000 0.873 73 E CB 1.296 31.038 29.700 0.070 0.000 1.029 73 E HN 0.396 nan 8.360 nan 0.000 0.419 74 I N 2.354 122.984 120.570 0.100 0.000 2.466 74 I HA 0.166 4.336 4.170 0.000 0.000 0.289 74 I C -0.558 175.655 176.117 0.161 0.000 1.026 74 I CA -0.609 60.756 61.300 0.108 0.000 1.078 74 I CB 1.745 39.800 38.000 0.093 0.000 1.249 74 I HN 0.376 nan 8.210 nan 0.000 0.429 75 E N 7.609 127.878 120.200 0.115 0.000 2.191 75 E HA 0.704 5.054 4.350 0.000 0.000 0.274 75 E C -1.547 175.131 176.600 0.129 0.000 0.948 75 E CA -0.596 55.873 56.400 0.114 0.000 0.802 75 E CB 1.314 31.047 29.700 0.055 0.000 1.137 75 E HN 0.637 nan 8.360 nan 0.000 0.397 76 I N 3.674 124.346 120.570 0.171 0.000 2.627 76 I HA 0.122 4.292 4.170 0.000 0.000 0.288 76 I C -1.090 175.108 176.117 0.134 0.000 1.202 76 I CA -0.653 60.734 61.300 0.145 0.000 1.050 76 I CB 1.977 40.071 38.000 0.158 0.000 1.264 76 I HN 0.665 nan 8.210 nan 0.000 0.429 77 D N 5.088 125.534 120.400 0.077 0.000 2.708 77 D HA -0.198 4.442 4.640 0.000 0.000 0.236 77 D C 1.180 177.505 176.300 0.042 0.000 1.146 77 D CA 1.653 55.687 54.000 0.057 0.000 0.662 77 D CB -0.906 39.932 40.800 0.064 0.000 1.059 77 D HN 1.196 nan 8.370 nan 0.000 0.428 78 G N -0.915 107.903 108.800 0.029 0.000 2.328 78 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 78 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 78 G C 0.187 175.069 174.900 -0.030 0.000 1.014 78 G CA 0.626 45.728 45.100 0.003 0.000 0.620 78 G HN 0.421 nan 8.290 nan 0.000 0.530 79 E N 1.641 121.821 120.200 -0.034 0.000 2.331 79 E HA 0.456 4.806 4.350 0.000 0.000 0.272 79 E C 0.376 176.786 176.600 -0.317 0.000 1.036 79 E CA -0.017 56.271 56.400 -0.186 0.000 0.864 79 E CB 0.937 30.540 29.700 -0.162 0.000 1.035 79 E HN 0.657 nan 8.360 nan 0.000 0.408 80 E N 1.764 121.683 120.200 -0.469 0.000 2.202 80 E HA 0.458 4.808 4.350 0.000 0.000 0.272 80 E C -0.841 175.376 176.600 -0.638 0.000 0.951 80 E CA -0.554 55.631 56.400 -0.358 0.000 0.813 80 E CB 1.261 30.871 29.700 -0.150 0.000 1.151 80 E HN 0.343 nan 8.360 nan 0.000 0.398 81 Y N -0.707 119.604 120.300 0.019 0.000 2.677 81 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 81 Y C -0.625 175.279 175.900 0.006 0.000 1.154 81 Y CA -1.037 57.069 58.100 0.011 0.000 1.070 81 Y CB 1.539 39.998 38.460 -0.002 0.000 1.294 81 Y HN 0.158 nan 8.280 nan 0.000 0.475 82 V N 2.426 122.438 119.914 0.163 0.000 2.686 82 V HA 0.458 4.578 4.120 0.000 0.000 0.306 82 V C -0.762 175.305 176.094 -0.044 0.000 1.065 82 V CA -0.846 61.474 62.300 0.032 0.000 0.894 82 V CB 2.001 33.805 31.823 -0.033 0.000 1.004 82 V HN 0.521 nan 8.190 nan 0.000 0.424 83 I N 5.402 125.938 120.570 -0.057 0.000 2.336 83 I HA 0.543 4.713 4.170 0.000 0.000 0.292 83 I C -0.752 175.288 176.117 -0.128 0.000 0.991 83 I CA -0.299 60.953 61.300 -0.081 0.000 1.227 83 I CB 1.411 39.382 38.000 -0.048 0.000 1.366 83 I HN 0.361 nan 8.210 nan 0.000 0.466 84 L N 5.302 126.428 121.223 -0.161 0.000 2.388 84 L HA 0.495 4.835 4.340 0.000 0.000 0.264 84 L C -0.007 176.799 176.870 -0.106 0.000 0.998 84 L CA -0.564 54.169 54.840 -0.178 0.000 0.817 84 L CB 2.359 44.217 42.059 -0.334 0.000 1.338 84 L HN 0.612 nan 8.230 nan 0.000 0.414 85 S N -0.660 114.998 115.700 -0.070 0.000 2.616 85 S HA 0.230 4.700 4.470 0.000 0.000 0.277 85 S C 0.752 175.332 174.600 -0.034 0.000 1.234 85 S CA -0.612 57.562 58.200 -0.042 0.000 1.028 85 S CB 1.719 64.905 63.200 -0.024 0.000 0.988 85 S HN 0.795 nan 8.310 nan 0.000 0.522 86 E N 1.621 121.806 120.200 -0.024 0.000 2.130 86 E HA -0.275 4.075 4.350 0.000 0.000 0.196 86 E C 2.045 178.644 176.600 -0.001 0.000 0.998 86 E CA 1.610 58.002 56.400 -0.013 0.000 0.806 86 E CB -0.163 29.531 29.700 -0.009 0.000 0.738 86 E HN 0.808 nan 8.360 nan 0.000 0.459 87 R N -0.187 120.314 120.500 0.002 0.000 2.328 87 R HA -0.087 4.253 4.340 0.000 0.000 0.207 87 R C 0.605 176.919 176.300 0.023 0.000 1.056 87 R CA 1.518 57.625 56.100 0.012 0.000 1.016 87 R CB -0.046 30.261 30.300 0.011 0.000 0.872 87 R HN 0.081 nan 8.270 nan 0.000 0.471 88 D N 0.666 121.078 120.400 0.019 0.000 2.360 88 D HA 0.158 4.798 4.640 0.000 0.000 0.210 88 D C -0.083 176.265 176.300 0.080 0.000 1.047 88 D CA 0.254 54.281 54.000 0.045 0.000 0.854 88 D CB 0.313 41.127 40.800 0.023 0.000 0.936 88 D HN 0.134 nan 8.370 nan 0.000 0.514 89 L N 1.554 122.809 121.223 0.052 0.000 2.295 89 L HA 0.134 4.474 4.340 0.000 0.000 0.288 89 L C 0.669 177.582 176.870 0.073 0.000 1.079 89 L CA -0.515 54.372 54.840 0.079 0.000 0.830 89 L CB 1.010 43.093 42.059 0.039 0.000 1.200 89 L HN -0.077 nan 8.230 nan 0.000 0.438 90 L N 3.352 124.629 121.223 0.091 0.000 2.044 90 L HA 0.191 4.531 4.340 0.000 0.000 0.205 90 L C 0.953 177.848 176.870 0.042 0.000 1.075 90 L CA 1.091 55.965 54.840 0.057 0.000 0.747 90 L CB -0.721 41.367 42.059 0.049 0.000 0.903 90 L HN 0.778 nan 8.230 nan 0.000 0.435 91 A N -2.232 120.617 122.820 0.048 0.000 2.566 91 A HA 0.630 4.950 4.320 0.000 0.000 0.290 91 A C -1.577 176.031 177.584 0.040 0.000 1.071 91 A CA -0.524 51.533 52.037 0.034 0.000 0.658 91 A CB 0.800 19.812 19.000 0.021 0.000 1.285 91 A HN -0.260 nan 8.150 nan 0.000 0.427 92 V N 1.197 121.129 119.914 0.030 0.000 2.435 92 V HA 0.436 4.556 4.120 0.000 0.000 0.290 92 V C -0.371 175.736 176.094 0.020 0.000 1.030 92 V CA -0.361 61.957 62.300 0.030 0.000 0.881 92 V CB 1.353 33.191 31.823 0.025 0.000 0.983 92 V HN 0.649 nan 8.190 nan 0.000 0.445 93 L N 6.695 127.930 121.223 0.020 0.000 2.260 93 L HA 0.585 4.925 4.340 0.000 0.000 0.289 93 L C 0.163 177.040 176.870 0.011 0.000 1.057 93 L CA -0.002 54.845 54.840 0.011 0.000 0.811 93 L CB 0.794 42.857 42.059 0.007 0.000 1.184 93 L HN 0.842 nan 8.230 nan 0.000 0.429 94 Q N 0.000 119.805 119.800 0.008 0.000 2.315 94 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 94 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 94 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481