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 2wdl_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.612 176.600 0.020 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.523 32.500 0.039 0.000 0.000 3 L N -0.215 121.015 121.223 0.013 0.000 2.269 3 L HA 0.250 4.590 4.340 0.000 0.000 0.200 3 L C 1.394 178.270 176.870 0.009 0.000 1.069 3 L CA 1.116 55.963 54.840 0.011 0.000 0.804 3 L CB -0.007 42.056 42.059 0.007 0.000 0.987 3 L HN 0.227 nan 8.230 nan 0.000 0.468 4 S N -0.237 115.467 115.700 0.008 0.000 2.595 4 S HA -0.119 4.351 4.470 0.000 0.000 0.235 4 S C 1.454 176.059 174.600 0.008 0.000 0.974 4 S CA 0.838 59.042 58.200 0.007 0.000 0.942 4 S CB -0.171 63.032 63.200 0.005 0.000 0.766 4 S HN 0.453 nan 8.310 nan 0.000 0.536 5 E N -0.203 120.003 120.200 0.010 0.000 2.102 5 E HA -0.009 4.341 4.350 0.000 0.000 0.190 5 E C 2.040 178.646 176.600 0.011 0.000 0.971 5 E CA 0.783 57.190 56.400 0.012 0.000 0.821 5 E CB -0.070 29.640 29.700 0.017 0.000 0.777 5 E HN 0.328 nan 8.360 nan 0.000 0.460 6 V N 2.867 122.788 119.914 0.012 0.000 2.261 6 V HA -0.295 3.825 4.120 0.000 0.000 0.246 6 V C 2.488 178.587 176.094 0.008 0.000 1.047 6 V CA 2.309 64.615 62.300 0.010 0.000 1.015 6 V CB -0.799 31.031 31.823 0.012 0.000 0.642 6 V HN 0.291 nan 8.190 nan 0.000 0.446 7 R N 0.883 121.387 120.500 0.007 0.000 2.133 7 R HA -0.232 4.109 4.340 0.000 0.000 0.247 7 R C 2.200 178.502 176.300 0.005 0.000 1.151 7 R CA 1.919 58.023 56.100 0.005 0.000 0.971 7 R CB -0.572 29.730 30.300 0.005 0.000 0.866 7 R HN 0.372 nan 8.270 nan 0.000 0.447 8 K N 0.482 120.885 120.400 0.005 0.000 2.296 8 K HA -0.068 4.252 4.320 0.000 0.000 0.200 8 K C 2.115 178.717 176.600 0.004 0.000 1.048 8 K CA 0.948 57.238 56.287 0.005 0.000 0.966 8 K CB 0.151 32.654 32.500 0.005 0.000 0.754 8 K HN 0.291 nan 8.250 nan 0.000 0.466 9 Q N 0.613 120.416 119.800 0.005 0.000 2.079 9 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 9 Q C 2.027 178.030 176.000 0.004 0.000 0.974 9 Q CA 1.073 56.879 55.803 0.005 0.000 0.840 9 Q CB 0.149 28.891 28.738 0.006 0.000 0.898 9 Q HN 0.223 nan 8.270 nan 0.000 0.430 10 L N 0.346 121.571 121.223 0.004 0.000 1.976 10 L HA -0.217 4.123 4.340 0.000 0.000 0.209 10 L C 2.242 179.113 176.870 0.003 0.000 1.071 10 L CA 1.398 56.240 54.840 0.003 0.000 0.746 10 L CB -0.702 41.359 42.059 0.003 0.000 0.890 10 L HN 0.316 nan 8.230 nan 0.000 0.432 11 E N 0.083 120.284 120.200 0.003 0.000 2.172 11 E HA -0.326 4.024 4.350 0.000 0.000 0.213 11 E C 2.010 178.611 176.600 0.002 0.000 1.051 11 E CA 2.100 58.502 56.400 0.002 0.000 0.860 11 E CB -0.165 29.536 29.700 0.002 0.000 0.755 11 E HN 0.566 nan 8.360 nan 0.000 0.462 12 E N 0.086 120.287 120.200 0.002 0.000 2.006 12 E HA -0.157 4.193 4.350 0.000 0.000 0.192 12 E C 2.170 178.770 176.600 0.001 0.000 0.993 12 E CA 0.803 57.204 56.400 0.001 0.000 0.808 12 E CB -0.194 29.507 29.700 0.001 0.000 0.764 12 E HN 0.248 nan 8.360 nan 0.000 0.449 13 A N 1.987 124.807 122.820 0.001 0.000 1.903 13 A HA -0.260 4.060 4.320 0.000 0.000 0.219 13 A C 2.039 179.623 177.584 0.001 0.000 1.191 13 A CA 1.574 53.611 52.037 0.001 0.000 0.638 13 A CB -0.601 18.399 19.000 0.001 0.000 0.823 13 A HN 0.071 nan 8.150 nan 0.000 0.451 14 R N 0.507 121.008 120.500 0.001 0.000 2.174 14 R HA -0.165 4.175 4.340 0.000 0.000 0.253 14 R C 0.615 176.916 176.300 0.001 0.000 1.165 14 R CA 1.790 57.891 56.100 0.001 0.000 0.984 14 R CB -0.710 29.591 30.300 0.001 0.000 0.873 14 R HN 0.856 nan 8.270 nan 0.000 0.456 15 K N 0.170 120.570 120.400 0.001 0.000 2.526 15 K HA 0.303 4.623 4.320 0.000 0.000 0.214 15 K C 0.464 177.064 176.600 -0.000 0.000 1.088 15 K CA -0.134 56.153 56.287 0.000 0.000 1.058 15 K CB 0.504 33.005 32.500 0.000 0.000 1.653 15 K HN 0.002 nan 8.250 nan 0.000 0.521 16 L N 0.864 122.087 121.223 -0.000 0.000 3.699 16 L HA 0.072 4.412 4.340 0.000 0.000 0.344 16 L C -0.614 176.255 176.870 -0.001 0.000 1.196 16 L CA -0.217 54.622 54.840 -0.001 0.000 1.202 16 L CB 0.970 43.028 42.059 -0.001 0.000 1.592 16 L HN 0.798 nan 8.230 nan 0.000 0.631 17 S N 0.859 116.559 115.700 -0.001 0.000 3.024 17 S HA -0.076 4.394 4.470 0.000 0.000 0.819 17 S C -1.591 173.008 174.600 -0.001 0.000 0.863 17 S CA -0.090 58.110 58.200 -0.001 0.000 1.423 17 S CB -0.226 62.973 63.200 -0.001 0.000 1.032 17 S HN 0.208 nan 8.310 nan 0.000 0.510 18 P HA -0.259 nan 4.420 nan 0.000 0.216 18 P C 1.685 178.984 177.300 -0.001 0.000 1.151 18 P CA 2.298 65.398 63.100 -0.001 0.000 0.953 18 P CB -0.417 31.283 31.700 -0.001 0.000 0.789 19 V N 0.041 119.954 119.914 -0.001 0.000 2.418 19 V HA -0.283 3.837 4.120 0.000 0.000 0.258 19 V C 2.700 178.792 176.094 -0.002 0.000 1.088 19 V CA 2.499 64.797 62.300 -0.002 0.000 1.091 19 V CB -1.331 30.490 31.823 -0.002 0.000 0.669 19 V HN 0.170 nan 8.190 nan 0.000 0.461 20 E N 0.011 120.210 120.200 -0.002 0.000 2.004 20 E HA -0.099 4.251 4.350 0.000 0.000 0.192 20 E C 2.068 178.667 176.600 -0.003 0.000 0.987 20 E CA 1.210 57.609 56.400 -0.002 0.000 0.822 20 E CB -0.446 29.253 29.700 -0.002 0.000 0.779 20 E HN 0.456 nan 8.360 nan 0.000 0.458 21 L N 1.001 122.223 121.223 -0.002 0.000 2.011 21 L HA -0.360 3.981 4.340 0.000 0.000 0.225 21 L C 2.446 179.315 176.870 -0.003 0.000 1.084 21 L CA 2.200 57.039 54.840 -0.002 0.000 0.791 21 L CB -0.898 41.161 42.059 -0.001 0.000 0.898 21 L HN 0.321 nan 8.230 nan 0.000 0.440 22 E N -0.045 120.154 120.200 -0.002 0.000 2.136 22 E HA -0.320 4.030 4.350 0.000 0.000 0.202 22 E C 2.165 178.762 176.600 -0.004 0.000 1.019 22 E CA 1.751 58.149 56.400 -0.003 0.000 0.819 22 E CB -0.235 29.463 29.700 -0.003 0.000 0.739 22 E HN 0.492 nan 8.360 nan 0.000 0.458 23 K N 0.447 120.844 120.400 -0.005 0.000 1.978 23 K HA -0.174 4.146 4.320 0.000 0.000 0.214 23 K C 2.262 178.858 176.600 -0.007 0.000 1.049 23 K CA 1.138 57.421 56.287 -0.006 0.000 0.939 23 K CB -0.406 32.090 32.500 -0.006 0.000 0.721 23 K HN 0.019 nan 8.250 nan 0.000 0.441 24 L N 1.301 122.521 121.223 -0.006 0.000 2.197 24 L HA -0.214 4.126 4.340 0.000 0.000 0.215 24 L C 1.883 178.749 176.870 -0.006 0.000 1.095 24 L CA 1.492 56.328 54.840 -0.006 0.000 0.764 24 L CB -0.250 41.807 42.059 -0.004 0.000 0.897 24 L HN -0.007 nan 8.230 nan 0.000 0.436 25 V N -0.486 119.425 119.914 -0.005 0.000 2.239 25 V HA -0.221 3.899 4.120 0.000 0.000 0.242 25 V C 2.607 178.697 176.094 -0.007 0.000 1.038 25 V CA 1.858 64.155 62.300 -0.005 0.000 1.002 25 V CB -0.587 31.234 31.823 -0.003 0.000 0.641 25 V HN 0.420 nan 8.190 nan 0.000 0.449 26 R N 0.126 120.622 120.500 -0.007 0.000 2.133 26 R HA -0.277 4.063 4.340 0.000 0.000 0.245 26 R C 2.268 178.560 176.300 -0.013 0.000 1.137 26 R CA 2.358 58.452 56.100 -0.009 0.000 0.947 26 R CB -0.556 29.738 30.300 -0.010 0.000 0.865 26 R HN 0.650 nan 8.270 nan 0.000 0.437 27 E N 0.319 120.511 120.200 -0.013 0.000 2.058 27 E HA -0.178 4.172 4.350 0.000 0.000 0.194 27 E C 2.021 178.610 176.600 -0.017 0.000 0.997 27 E CA 0.958 57.348 56.400 -0.017 0.000 0.801 27 E CB -0.011 29.681 29.700 -0.014 0.000 0.746 27 E HN 0.207 nan 8.360 nan 0.000 0.450 28 K N 0.876 121.268 120.400 -0.013 0.000 2.148 28 K HA -0.069 4.251 4.320 0.000 0.000 0.204 28 K C 1.884 178.477 176.600 -0.011 0.000 1.050 28 K CA 0.721 57.001 56.287 -0.012 0.000 0.942 28 K CB -0.036 32.459 32.500 -0.008 0.000 0.724 28 K HN 0.048 nan 8.250 nan 0.000 0.446 29 K N 0.634 121.028 120.400 -0.010 0.000 2.296 29 K HA -0.090 4.230 4.320 0.000 0.000 0.200 29 K C 2.118 178.711 176.600 -0.012 0.000 1.048 29 K CA 0.516 56.799 56.287 -0.007 0.000 0.966 29 K CB 0.054 32.552 32.500 -0.004 0.000 0.754 29 K HN 0.141 nan 8.250 nan 0.000 0.466 30 R N 1.810 122.297 120.500 -0.022 0.000 2.073 30 R HA -0.091 4.249 4.340 0.000 0.000 0.229 30 R C 1.627 177.901 176.300 -0.043 0.000 1.120 30 R CA 1.432 57.508 56.100 -0.039 0.000 0.967 30 R CB 0.023 30.296 30.300 -0.044 0.000 0.862 30 R HN 0.141 nan 8.270 nan 0.000 0.436 31 E N 0.754 120.935 120.200 -0.031 0.000 2.047 31 E HA -0.190 4.160 4.350 0.000 0.000 0.191 31 E C 2.076 178.667 176.600 -0.015 0.000 0.987 31 E CA 1.276 57.659 56.400 -0.028 0.000 0.799 31 E CB -0.175 29.511 29.700 -0.023 0.000 0.752 31 E HN 0.318 nan 8.360 nan 0.000 0.449 32 L N 0.845 122.064 121.223 -0.007 0.000 2.129 32 L HA -0.229 4.112 4.340 0.000 0.000 0.212 32 L C 2.467 179.355 176.870 0.031 0.000 1.087 32 L CA 1.002 55.846 54.840 0.007 0.000 0.757 32 L CB -0.076 41.987 42.059 0.007 0.000 0.896 32 L HN 0.275 nan 8.230 nan 0.000 0.434 33 M N -0.866 118.748 119.600 0.024 0.000 2.064 33 M HA -0.242 4.238 4.480 0.000 0.000 0.260 33 M C 2.080 178.424 176.300 0.073 0.000 1.073 33 M CA 1.840 57.178 55.300 0.063 0.000 1.124 33 M CB -0.095 32.500 32.600 -0.010 0.000 1.326 33 M HN 0.134 nan 8.290 nan 0.000 0.410 34 E N 0.828 121.009 120.200 -0.032 0.000 2.072 34 E HA -0.288 4.062 4.350 0.000 0.000 0.218 34 E C 1.811 178.449 176.600 0.064 0.000 1.051 34 E CA 2.258 58.636 56.400 -0.037 0.000 0.880 34 E CB -0.866 28.806 29.700 -0.046 0.000 0.783 34 E HN 0.568 nan 8.360 nan 0.000 0.473 35 L N -0.201 121.047 121.223 0.041 0.000 2.129 35 L HA -0.264 4.076 4.340 0.000 0.000 0.212 35 L C 2.614 179.530 176.870 0.076 0.000 1.087 35 L CA 1.498 56.363 54.840 0.042 0.000 0.757 35 L CB -0.171 41.892 42.059 0.006 0.000 0.896 35 L HN 0.154 nan 8.230 nan 0.000 0.434 36 R N -1.600 118.971 120.500 0.118 0.000 2.073 36 R HA -0.130 4.210 4.340 0.000 0.000 0.229 36 R C 2.247 178.629 176.300 0.137 0.000 1.120 36 R CA 1.198 57.366 56.100 0.113 0.000 0.967 36 R CB -0.376 29.997 30.300 0.121 0.000 0.862 36 R HN 0.156 nan 8.270 nan 0.000 0.436 37 F N 1.959 121.904 119.950 -0.009 0.000 2.065 37 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 37 F C 2.651 178.447 175.800 -0.007 0.000 1.112 37 F CA 1.655 59.651 58.000 -0.007 0.000 1.212 37 F CB -0.612 38.384 39.000 -0.007 0.000 0.975 37 F HN 0.056 nan 8.300 nan 0.000 0.476 38 Q N -0.318 119.597 119.800 0.191 0.000 2.002 38 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 38 Q C 2.517 178.545 176.000 0.046 0.000 0.988 38 Q CA 1.646 57.506 55.803 0.094 0.000 0.843 38 Q CB -0.827 27.953 28.738 0.070 0.000 0.908 38 Q HN 0.439 nan 8.270 nan 0.000 0.420 39 A N 1.569 124.413 122.820 0.039 0.000 1.929 39 A HA -0.317 4.003 4.320 0.000 0.000 0.221 39 A C 2.310 179.891 177.584 -0.004 0.000 1.211 39 A CA 2.642 54.688 52.037 0.015 0.000 0.657 39 A CB -0.981 18.027 19.000 0.013 0.000 0.827 39 A HN 0.548 nan 8.150 nan 0.000 0.462 40 S N 0.224 115.909 115.700 -0.025 0.000 2.428 40 S HA -0.076 4.394 4.470 0.000 0.000 0.230 40 S C 1.772 176.341 174.600 -0.051 0.000 1.014 40 S CA 1.111 59.276 58.200 -0.059 0.000 0.957 40 S CB -0.874 62.250 63.200 -0.126 0.000 0.784 40 S HN 0.956 nan 8.310 nan 0.000 0.499 41 I N -0.984 119.567 120.570 -0.031 0.000 3.111 41 I HA 0.382 4.552 4.170 0.000 0.000 0.272 41 I C 1.373 177.486 176.117 -0.007 0.000 1.268 41 I CA 0.508 61.798 61.300 -0.018 0.000 1.467 41 I CB -0.790 37.215 38.000 0.008 0.000 1.087 41 I HN 0.465 nan 8.210 nan 0.000 0.467 42 G N 1.238 110.035 108.800 -0.004 0.000 2.846 42 G HA2 -0.279 3.681 3.960 0.000 0.000 0.225 42 G HA3 -0.279 3.681 3.960 0.000 0.000 0.225 42 G C -0.358 174.547 174.900 0.007 0.000 1.285 42 G CA 0.061 45.160 45.100 -0.000 0.000 1.055 42 G HN 0.566 nan 8.290 nan 0.000 0.579 43 Q N 0.503 120.308 119.800 0.009 0.000 2.352 43 Q HA 0.461 4.801 4.340 0.000 0.000 0.326 43 Q C 0.700 176.710 176.000 0.016 0.000 1.135 43 Q CA 1.508 57.319 55.803 0.012 0.000 1.000 43 Q CB -0.168 28.577 28.738 0.011 0.000 1.237 43 Q HN 1.439 nan 8.270 nan 0.000 0.409 44 L N 2.256 123.489 121.223 0.017 0.000 2.411 44 L HA -0.177 4.163 4.340 0.000 0.000 0.718 44 L C -1.355 175.527 176.870 0.019 0.000 1.181 44 L CA 0.579 55.431 54.840 0.019 0.000 1.407 44 L CB -1.888 40.185 42.059 0.024 0.000 2.162 44 L HN 0.852 nan 8.230 nan 0.000 0.965 45 S N 0.822 116.532 115.700 0.017 0.000 2.635 45 S HA 0.424 4.894 4.470 0.000 0.000 0.327 45 S C -1.085 173.527 174.600 0.021 0.000 0.917 45 S CA -1.184 57.023 58.200 0.013 0.000 0.827 45 S CB 1.590 64.798 63.200 0.013 0.000 1.065 45 S HN 0.253 nan 8.310 nan 0.000 0.474 46 Q N 2.746 122.556 119.800 0.018 0.000 2.907 46 Q HA 0.441 4.781 4.340 0.000 0.000 0.262 46 Q C 0.926 176.970 176.000 0.074 0.000 0.997 46 Q CA -0.534 55.307 55.803 0.063 0.000 0.797 46 Q CB 0.414 29.210 28.738 0.097 0.000 1.228 46 Q HN 0.726 nan 8.270 nan 0.000 0.466 47 N N 1.949 120.690 118.700 0.068 0.000 1.293 47 N HA -0.364 4.376 4.740 0.000 0.000 0.131 47 N C 1.445 176.981 175.510 0.043 0.000 0.217 47 N CA 2.656 55.747 53.050 0.068 0.000 1.156 47 N CB -1.014 37.530 38.487 0.095 0.000 1.264 47 N HN 0.807 nan 8.380 nan 0.000 0.796 48 H N 1.431 120.505 119.070 0.007 0.000 2.407 48 H HA -0.141 4.415 4.556 0.000 0.000 0.293 48 H C 1.604 176.937 175.328 0.008 0.000 1.122 48 H CA 2.104 58.156 56.048 0.006 0.000 1.232 48 H CB -0.590 29.175 29.762 0.005 0.000 1.361 48 H HN 0.244 nan 8.280 nan 0.000 0.498 49 K N 0.772 120.671 120.400 -0.834 0.000 2.242 49 K HA -0.122 4.198 4.320 0.000 0.000 0.206 49 K C 2.395 178.867 176.600 -0.214 0.000 1.045 49 K CA 1.448 57.399 56.287 -0.560 0.000 0.930 49 K CB -0.188 32.078 32.500 -0.390 0.000 0.726 49 K HN 0.518 nan 8.250 nan 0.000 0.462 50 I N 0.194 120.689 120.570 -0.126 0.000 2.628 50 I HA -0.152 4.018 4.170 0.000 0.000 0.255 50 I C 2.352 178.453 176.117 -0.026 0.000 1.119 50 I CA 0.380 61.648 61.300 -0.054 0.000 1.448 50 I CB -0.212 37.772 38.000 -0.026 0.000 1.133 50 I HN 0.167 nan 8.210 nan 0.000 0.438 51 R N 0.779 121.274 120.500 -0.009 0.000 2.148 51 R HA -0.131 4.209 4.340 0.000 0.000 0.227 51 R C 1.482 177.787 176.300 0.007 0.000 1.103 51 R CA 1.312 57.417 56.100 0.009 0.000 0.983 51 R CB -0.538 29.778 30.300 0.027 0.000 0.874 51 R HN 0.244 nan 8.270 nan 0.000 0.451 52 D N 1.336 121.734 120.400 -0.003 0.000 2.104 52 D HA -0.154 4.486 4.640 0.000 0.000 0.194 52 D C 1.944 178.239 176.300 -0.009 0.000 0.994 52 D CA 1.214 55.215 54.000 0.003 0.000 0.830 52 D CB -0.063 40.730 40.800 -0.012 0.000 0.959 52 D HN 0.235 nan 8.370 nan 0.000 0.452 53 L N 0.701 121.908 121.223 -0.026 0.000 2.072 53 L HA -0.147 4.193 4.340 0.000 0.000 0.205 53 L C 2.451 179.316 176.870 -0.008 0.000 1.079 53 L CA 1.128 55.956 54.840 -0.019 0.000 0.752 53 L CB -0.098 41.945 42.059 -0.027 0.000 0.906 53 L HN -0.057 nan 8.230 nan 0.000 0.436 54 K N -0.104 120.293 120.400 -0.006 0.000 2.015 54 K HA -0.270 4.050 4.320 0.000 0.000 0.216 54 K C 2.108 178.710 176.600 0.003 0.000 1.052 54 K CA 2.094 58.381 56.287 0.000 0.000 0.937 54 K CB -0.123 32.379 32.500 0.003 0.000 0.719 54 K HN 0.322 nan 8.250 nan 0.000 0.446 55 R N 0.208 120.711 120.500 0.005 0.000 2.237 55 R HA -0.109 4.231 4.340 0.000 0.000 0.219 55 R C 2.374 178.677 176.300 0.006 0.000 1.080 55 R CA 0.890 56.995 56.100 0.007 0.000 0.995 55 R CB -0.039 30.268 30.300 0.011 0.000 0.875 55 R HN 0.382 nan 8.270 nan 0.000 0.462 56 Q N 0.294 120.096 119.800 0.004 0.000 2.096 56 Q HA -0.072 4.268 4.340 0.000 0.000 0.197 56 Q C 2.129 178.130 176.000 0.001 0.000 0.964 56 Q CA 0.841 56.645 55.803 0.003 0.000 0.838 56 Q CB 0.199 28.937 28.738 -0.000 0.000 0.906 56 Q HN 0.252 nan 8.270 nan 0.000 0.444 57 I N 0.950 121.520 120.570 0.000 0.000 2.091 57 I HA -0.306 3.864 4.170 0.000 0.000 0.239 57 I C 2.465 178.583 176.117 0.002 0.000 1.061 57 I CA 1.503 62.803 61.300 0.000 0.000 1.317 57 I CB -1.663 36.337 38.000 0.001 0.000 1.031 57 I HN 0.134 nan 8.210 nan 0.000 0.401 58 A N 0.927 123.749 122.820 0.003 0.000 1.852 58 A HA -0.305 4.015 4.320 0.000 0.000 0.217 58 A C 2.507 180.093 177.584 0.003 0.000 1.215 58 A CA 2.460 54.499 52.037 0.003 0.000 0.641 58 A CB -1.089 17.913 19.000 0.005 0.000 0.838 58 A HN 0.335 nan 8.150 nan 0.000 0.450 59 R N -0.794 119.709 120.500 0.004 0.000 2.159 59 R HA -0.237 4.103 4.340 0.000 0.000 0.252 59 R C 2.165 178.466 176.300 0.003 0.000 1.144 59 R CA 2.156 58.259 56.100 0.004 0.000 0.961 59 R CB -0.657 29.646 30.300 0.005 0.000 0.877 59 R HN 0.647 nan 8.270 nan 0.000 0.444 60 L N 0.093 121.317 121.223 0.002 0.000 2.005 60 L HA -0.205 4.135 4.340 0.000 0.000 0.207 60 L C 2.510 179.381 176.870 0.001 0.000 1.072 60 L CA 1.239 56.080 54.840 0.001 0.000 0.744 60 L CB -0.601 41.458 42.059 0.000 0.000 0.895 60 L HN 0.256 nan 8.230 nan 0.000 0.433 61 L N -0.367 120.856 121.223 0.001 0.000 2.189 61 L HA -0.234 4.106 4.340 0.000 0.000 0.214 61 L C 2.604 179.475 176.870 0.002 0.000 1.097 61 L CA 1.400 56.241 54.840 0.001 0.000 0.764 61 L CB -0.737 41.323 42.059 0.002 0.000 0.900 61 L HN 0.361 nan 8.230 nan 0.000 0.436 62 T N -0.979 113.576 114.554 0.002 0.000 2.770 62 T HA -0.115 4.235 4.350 0.000 0.000 0.263 62 T C 1.962 176.663 174.700 0.002 0.000 1.039 62 T CA 1.356 63.457 62.100 0.002 0.000 1.142 62 T CB -0.199 68.671 68.868 0.003 0.000 0.868 62 T HN 0.122 nan 8.240 nan 0.000 0.435 63 V N 1.945 121.860 119.914 0.002 0.000 2.392 63 V HA -0.140 3.980 4.120 0.000 0.000 0.249 63 V C 2.437 178.531 176.094 0.001 0.000 1.059 63 V CA 1.308 63.609 62.300 0.001 0.000 1.051 63 V CB -0.963 30.861 31.823 0.001 0.000 0.658 63 V HN 0.387 nan 8.190 nan 0.000 0.455 64 L N 0.147 121.370 121.223 0.001 0.000 1.970 64 L HA -0.251 4.089 4.340 0.000 0.000 0.212 64 L C 2.540 179.410 176.870 0.001 0.000 1.071 64 L CA 2.435 57.275 54.840 0.000 0.000 0.751 64 L CB -0.561 41.498 42.059 0.000 0.000 0.889 64 L HN 0.390 nan 8.230 nan 0.000 0.432 65 N N 0.034 118.735 118.700 0.001 0.000 2.060 65 N HA -0.280 4.460 4.740 0.000 0.000 0.195 65 N C 1.618 177.129 175.510 0.001 0.000 1.028 65 N CA 2.027 55.078 53.050 0.001 0.000 0.861 65 N CB -0.193 38.294 38.487 0.001 0.000 1.029 65 N HN 0.520 nan 8.380 nan 0.000 0.428 66 E N 0.434 120.634 120.200 0.001 0.000 2.118 66 E HA -0.216 4.134 4.350 0.000 0.000 0.195 66 E C 1.414 178.014 176.600 0.001 0.000 0.992 66 E CA 0.969 57.370 56.400 0.001 0.000 0.804 66 E CB -0.166 29.535 29.700 0.001 0.000 0.741 66 E HN 0.234 nan 8.360 nan 0.000 0.458 67 K N 0.603 121.003 120.400 0.001 0.000 2.057 67 K HA -0.042 4.278 4.320 0.000 0.000 0.207 67 K C 1.319 177.919 176.600 0.000 0.000 1.049 67 K CA 0.643 56.931 56.287 0.000 0.000 0.931 67 K CB -0.075 32.425 32.500 0.000 0.000 0.714 67 K HN 0.076 nan 8.250 nan 0.000 0.440 68 R N 1.710 122.210 120.500 0.000 0.000 4.860 68 R HA 0.050 4.390 4.340 0.000 0.000 0.191 68 R C 0.315 176.615 176.300 0.000 0.000 1.936 68 R CA 0.268 56.368 56.100 0.000 0.000 1.609 68 R CB -0.383 29.917 30.300 0.000 0.000 1.392 68 R HN 0.225 nan 8.270 nan 0.000 0.844 69 R N -0.133 120.367 120.500 0.000 0.000 2.486 69 R HA 0.035 4.375 4.340 0.000 0.000 0.388 69 R C 0.677 176.977 176.300 0.000 0.000 0.810 69 R CA 0.059 56.159 56.100 0.001 0.000 1.057 69 R CB 0.546 30.846 30.300 0.001 0.000 1.670 69 R HN 0.357 nan 8.270 nan 0.000 0.551 70 Q N -2.115 117.686 119.800 0.000 0.000 2.036 70 Q HA 0.070 4.410 4.340 0.000 0.000 0.154 70 Q C 0.163 176.163 176.000 0.000 0.000 0.671 70 Q CA -0.481 55.322 55.803 0.000 0.000 0.878 70 Q CB -0.313 28.426 28.738 0.000 0.000 1.138 70 Q HN -0.011 nan 8.270 nan 0.000 0.321 71 N N 1.660 120.360 118.700 0.000 0.000 2.521 71 N HA 0.326 5.066 4.740 0.000 0.000 0.188 71 N C 0.243 175.753 175.510 -0.000 0.000 1.146 71 N CA 1.105 54.155 53.050 0.000 0.000 0.893 71 N CB 1.294 39.781 38.487 -0.000 0.000 0.975 71 N HN 0.444 nan 8.380 nan 0.000 0.451 72 A N 0.000 122.820 122.820 -0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000