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 2ahm_1_C DATA FIRST_RESID 5 DATA SEQUENCE SSKMSDVKCT SVVLLSVLQQ LRVESSSKLW AQCVQLHNDI LLAKDTTEAF DATA SEQUENCE EKMVSLLSVL LSMQGAVDIN RLCE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.000 5 S C 0.000 174.602 174.600 0.003 0.000 0.000 5 S CA 0.000 58.201 58.200 0.001 0.000 0.000 5 S CB 0.000 63.204 63.200 0.007 0.000 0.000 6 S N -0.129 115.578 115.700 0.011 0.000 2.591 6 S HA 0.257 4.727 4.470 0.000 0.000 0.235 6 S C 1.545 176.159 174.600 0.024 0.000 1.074 6 S CA 0.984 59.193 58.200 0.014 0.000 0.925 6 S CB -0.373 62.837 63.200 0.017 0.000 0.818 6 S HN 0.543 nan 8.310 nan 0.000 0.535 7 K N 1.239 121.664 120.400 0.042 0.000 2.097 7 K HA 0.140 4.460 4.320 0.000 0.000 0.205 7 K C 1.995 178.624 176.600 0.048 0.000 1.050 7 K CA 1.349 57.682 56.287 0.078 0.000 0.938 7 K CB -0.387 32.183 32.500 0.117 0.000 0.718 7 K HN 0.382 nan 8.250 nan 0.000 0.442 8 M N 0.078 119.687 119.600 0.015 0.000 2.175 8 M HA -0.086 4.394 4.480 0.000 0.000 0.264 8 M C 1.789 178.051 176.300 -0.063 0.000 1.063 8 M CA 1.897 57.174 55.300 -0.038 0.000 1.119 8 M CB -0.324 32.261 32.600 -0.025 0.000 1.377 8 M HN 0.210 nan 8.290 nan 0.000 0.415 9 S N -1.207 114.473 115.700 -0.035 0.000 2.428 9 S HA -0.076 4.394 4.470 0.000 0.000 0.230 9 S C 1.449 176.026 174.600 -0.037 0.000 1.014 9 S CA 1.342 59.520 58.200 -0.037 0.000 0.957 9 S CB -0.665 62.523 63.200 -0.019 0.000 0.784 9 S HN 0.510 nan 8.310 nan 0.000 0.499 10 D N 1.076 121.461 120.400 -0.024 0.000 2.183 10 D HA 0.035 4.675 4.640 0.000 0.000 0.203 10 D C 1.963 178.235 176.300 -0.046 0.000 0.969 10 D CA 0.727 54.718 54.000 -0.014 0.000 0.842 10 D CB -0.329 40.483 40.800 0.020 0.000 0.957 10 D HN 0.314 nan 8.370 nan 0.000 0.484 11 V N 0.421 120.268 119.914 -0.112 0.000 2.453 11 V HA -0.184 3.936 4.120 0.000 0.000 0.247 11 V C 1.789 177.770 176.094 -0.189 0.000 1.048 11 V CA 1.634 63.793 62.300 -0.235 0.000 1.049 11 V CB -0.086 31.393 31.823 -0.572 0.000 0.672 11 V HN 0.076 nan 8.190 nan 0.000 0.457 12 K N -0.948 119.361 120.400 -0.153 0.000 2.057 12 K HA -0.184 4.136 4.320 0.000 0.000 0.206 12 K C 2.277 178.831 176.600 -0.077 0.000 1.050 12 K CA 1.617 57.825 56.287 -0.132 0.000 0.935 12 K CB -0.629 31.801 32.500 -0.117 0.000 0.715 12 K HN 0.605 nan 8.250 nan 0.000 0.439 13 C N 1.030 120.301 119.300 -0.047 0.000 2.432 13 C HA -0.142 4.318 4.460 0.000 0.000 0.277 13 C C 2.628 177.619 174.990 0.002 0.000 1.249 13 C CA 1.499 60.510 59.018 -0.012 0.000 1.725 13 C CB -0.950 26.787 27.740 -0.006 0.000 2.028 13 C HN 0.496 nan 8.230 nan 0.000 0.477 14 T N 0.812 115.358 114.554 -0.012 0.000 2.737 14 T HA -0.196 4.154 4.350 0.000 0.000 0.269 14 T C 1.943 176.653 174.700 0.016 0.000 1.040 14 T CA 2.123 64.224 62.100 0.002 0.000 1.142 14 T CB -0.507 68.358 68.868 -0.005 0.000 0.861 14 T HN 0.854 nan 8.240 nan 0.000 0.456 15 S N 0.996 116.697 115.700 0.001 0.000 2.399 15 S HA -0.077 4.393 4.470 0.000 0.000 0.231 15 S C 2.144 176.855 174.600 0.184 0.000 1.022 15 S CA 0.913 59.146 58.200 0.056 0.000 0.983 15 S CB -0.822 62.367 63.200 -0.019 0.000 0.803 15 S HN 0.310 nan 8.310 nan 0.000 0.480 16 V N 1.621 121.633 119.914 0.164 0.000 2.295 16 V HA -0.117 4.003 4.120 0.000 0.000 0.246 16 V C 2.701 178.846 176.094 0.085 0.000 1.049 16 V CA 1.698 64.114 62.300 0.193 0.000 1.024 16 V CB -0.698 31.212 31.823 0.146 0.000 0.648 16 V HN 0.481 nan 8.190 nan 0.000 0.447 17 V N -0.235 119.717 119.914 0.063 0.000 2.427 17 V HA -0.213 3.907 4.120 0.000 0.000 0.248 17 V C 2.356 178.477 176.094 0.045 0.000 1.051 17 V CA 1.928 64.255 62.300 0.045 0.000 1.048 17 V CB -0.564 31.280 31.823 0.035 0.000 0.666 17 V HN 0.531 nan 8.190 nan 0.000 0.456 18 L N -0.346 120.907 121.223 0.051 0.000 2.017 18 L HA -0.142 4.198 4.340 0.000 0.000 0.208 18 L C 2.185 179.086 176.870 0.052 0.000 1.073 18 L CA 1.851 56.721 54.840 0.050 0.000 0.745 18 L CB -0.680 41.408 42.059 0.048 0.000 0.894 18 L HN 0.191 nan 8.230 nan 0.000 0.432 19 L N -1.183 120.060 121.223 0.033 0.000 2.083 19 L HA -0.207 4.133 4.340 0.000 0.000 0.209 19 L C 2.430 179.358 176.870 0.096 0.000 1.083 19 L CA 1.778 56.613 54.840 -0.009 0.000 0.752 19 L CB -0.387 41.509 42.059 -0.272 0.000 0.899 19 L HN 0.392 nan 8.230 nan 0.000 0.433 20 S N -0.599 115.135 115.700 0.057 0.000 2.356 20 S HA -0.173 4.297 4.470 0.000 0.000 0.223 20 S C 1.937 176.577 174.600 0.067 0.000 1.032 20 S CA 1.349 59.588 58.200 0.066 0.000 1.005 20 S CB -0.345 62.878 63.200 0.039 0.000 0.867 20 S HN 0.282 nan 8.310 nan 0.000 0.449 21 V N 2.364 122.313 119.914 0.058 0.000 2.332 21 V HA -0.147 3.973 4.120 0.000 0.000 0.248 21 V C 2.270 178.404 176.094 0.065 0.000 1.055 21 V CA 1.252 63.582 62.300 0.049 0.000 1.038 21 V CB -0.696 31.153 31.823 0.043 0.000 0.651 21 V HN 0.370 nan 8.190 nan 0.000 0.450 22 L N -0.316 120.975 121.223 0.112 0.000 2.083 22 L HA -0.208 4.132 4.340 0.000 0.000 0.209 22 L C 2.459 179.409 176.870 0.134 0.000 1.083 22 L CA 2.017 56.954 54.840 0.161 0.000 0.752 22 L CB -1.403 40.813 42.059 0.262 0.000 0.899 22 L HN 0.489 nan 8.230 nan 0.000 0.433 23 Q N -0.650 119.222 119.800 0.119 0.000 2.079 23 Q HA -0.267 4.073 4.340 0.000 0.000 0.200 23 Q C 2.198 178.138 176.000 -0.101 0.000 0.974 23 Q CA 1.580 57.315 55.803 -0.114 0.000 0.840 23 Q CB 0.106 28.799 28.738 -0.074 0.000 0.898 23 Q HN 0.366 nan 8.270 nan 0.000 0.430 24 Q N 0.427 120.208 119.800 -0.031 0.000 2.135 24 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 24 Q C 1.412 177.392 176.000 -0.033 0.000 0.981 24 Q CA 1.394 57.179 55.803 -0.030 0.000 0.856 24 Q CB -0.109 28.626 28.738 -0.006 0.000 0.902 24 Q HN 0.480 nan 8.270 nan 0.000 0.425 25 L N 0.032 121.244 121.223 -0.018 0.000 2.645 25 L HA 0.183 4.523 4.340 0.000 0.000 0.235 25 L C -0.008 176.840 176.870 -0.036 0.000 1.150 25 L CA 0.081 54.913 54.840 -0.014 0.000 0.911 25 L CB -0.142 41.924 42.059 0.011 0.000 1.077 25 L HN 0.235 nan 8.230 nan 0.000 0.438 26 R N -1.750 118.702 120.500 -0.080 0.000 3.423 26 R HA -0.147 4.193 4.340 0.000 0.000 0.271 26 R C 0.904 177.134 176.300 -0.117 0.000 1.093 26 R CA 0.197 56.223 56.100 -0.123 0.000 0.730 26 R CB -2.226 28.021 30.300 -0.087 0.000 1.190 26 R HN 0.119 nan 8.270 nan 0.000 0.437 27 V N -0.451 119.402 119.914 -0.102 0.000 2.871 27 V HA -0.155 3.965 4.120 0.000 0.000 0.256 27 V C 2.189 178.241 176.094 -0.070 0.000 1.082 27 V CA 1.873 64.175 62.300 0.003 0.000 1.105 27 V CB -0.108 31.825 31.823 0.184 0.000 0.713 27 V HN 0.420 nan 8.190 nan 0.000 0.473 28 E N 1.089 121.010 120.200 -0.464 0.000 2.401 28 E HA -0.178 4.172 4.350 0.000 0.000 0.199 28 E C 2.095 178.510 176.600 -0.309 0.000 1.023 28 E CA 1.064 57.005 56.400 -0.765 0.000 0.859 28 E CB -0.040 28.908 29.700 -1.254 0.000 0.780 28 E HN 0.762 nan 8.360 nan 0.000 0.523 29 S N -0.828 114.761 115.700 -0.186 0.000 2.603 29 S HA -0.017 4.453 4.470 0.000 0.000 0.229 29 S C 0.895 175.474 174.600 -0.036 0.000 0.972 29 S CA 0.173 58.313 58.200 -0.100 0.000 0.935 29 S CB 0.386 63.539 63.200 -0.079 0.000 0.769 29 S HN 0.032 nan 8.310 nan 0.000 0.536 30 S N 1.536 117.238 115.700 0.003 0.000 2.542 30 S HA 0.434 4.904 4.470 0.000 0.000 0.245 30 S C 1.105 175.770 174.600 0.109 0.000 1.325 30 S CA -0.172 58.058 58.200 0.050 0.000 1.176 30 S CB 0.578 63.814 63.200 0.059 0.000 1.045 30 S HN 0.513 nan 8.310 nan 0.000 0.481 31 S N 5.203 120.958 115.700 0.091 0.000 2.368 31 S HA -0.258 4.212 4.470 0.000 0.000 0.226 31 S C 1.725 176.409 174.600 0.140 0.000 1.044 31 S CA 1.377 59.657 58.200 0.134 0.000 1.062 31 S CB -0.596 62.654 63.200 0.083 0.000 0.931 31 S HN 0.778 nan 8.310 nan 0.000 0.440 32 K N 1.072 121.526 120.400 0.090 0.000 2.000 32 K HA -0.111 4.209 4.320 0.000 0.000 0.218 32 K C 2.225 178.870 176.600 0.075 0.000 1.053 32 K CA 1.659 57.986 56.287 0.067 0.000 0.946 32 K CB -0.693 31.835 32.500 0.048 0.000 0.723 32 K HN 0.302 nan 8.250 nan 0.000 0.446 33 L N 0.803 122.082 121.223 0.094 0.000 2.046 33 L HA -0.150 4.190 4.340 0.000 0.000 0.208 33 L C 2.032 178.980 176.870 0.130 0.000 1.077 33 L CA 1.623 56.520 54.840 0.096 0.000 0.747 33 L CB -0.603 41.518 42.059 0.103 0.000 0.896 33 L HN 0.426 nan 8.230 nan 0.000 0.432 34 W N 0.241 121.538 121.300 -0.005 0.000 2.338 34 W HA -0.271 4.389 4.660 -0.000 0.000 0.304 34 W C 2.170 178.686 176.519 -0.006 0.000 1.212 34 W CA 1.766 59.105 57.345 -0.009 0.000 1.264 34 W CB -0.123 29.329 29.460 -0.013 0.000 1.142 34 W HN 0.381 nan 8.180 nan 0.000 0.512 35 A N 0.538 123.349 122.820 -0.016 0.000 1.883 35 A HA -0.335 3.985 4.320 0.000 0.000 0.217 35 A C 1.802 179.291 177.584 -0.158 0.000 1.186 35 A CA 2.327 54.301 52.037 -0.105 0.000 0.624 35 A CB -1.221 17.777 19.000 -0.002 0.000 0.822 35 A HN 0.437 nan 8.150 nan 0.000 0.444 36 Q N -0.325 119.417 119.800 -0.097 0.000 2.084 36 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 36 Q C 2.022 177.936 176.000 -0.143 0.000 0.978 36 Q CA 2.264 58.014 55.803 -0.089 0.000 0.844 36 Q CB -1.016 27.698 28.738 -0.040 0.000 0.898 36 Q HN 0.660 nan 8.270 nan 0.000 0.426 37 C N -1.177 117.998 119.300 -0.209 0.000 2.413 37 C HA -0.087 4.373 4.460 0.000 0.000 0.276 37 C C 2.605 177.381 174.990 -0.357 0.000 1.236 37 C CA 0.831 59.687 59.018 -0.270 0.000 1.735 37 C CB -1.079 26.461 27.740 -0.334 0.000 2.031 37 C HN 0.390 nan 8.230 nan 0.000 0.474 38 V N 0.475 120.052 119.914 -0.562 0.000 2.343 38 V HA -0.287 3.833 4.120 0.000 0.000 0.247 38 V C 2.523 178.518 176.094 -0.164 0.000 1.051 38 V CA 2.201 64.239 62.300 -0.437 0.000 1.036 38 V CB -0.875 30.639 31.823 -0.516 0.000 0.654 38 V HN 0.628 nan 8.190 nan 0.000 0.451 39 Q N -0.858 118.852 119.800 -0.150 0.000 2.084 39 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 39 Q C 2.265 178.225 176.000 -0.065 0.000 0.978 39 Q CA 1.579 57.332 55.803 -0.084 0.000 0.844 39 Q CB -0.088 28.607 28.738 -0.072 0.000 0.898 39 Q HN 0.439 nan 8.270 nan 0.000 0.426 40 L N 0.691 121.872 121.223 -0.069 0.000 2.017 40 L HA -0.229 4.111 4.340 0.000 0.000 0.208 40 L C 2.510 179.356 176.870 -0.040 0.000 1.073 40 L CA 2.045 56.855 54.840 -0.051 0.000 0.745 40 L CB -1.405 40.625 42.059 -0.047 0.000 0.894 40 L HN 0.477 nan 8.230 nan 0.000 0.432 41 H N -0.494 118.496 119.070 -0.134 0.000 2.353 41 H HA -0.130 4.426 4.556 0.000 0.000 0.300 41 H C 1.786 177.053 175.328 -0.101 0.000 1.090 41 H CA 1.703 57.679 56.048 -0.121 0.000 1.327 41 H CB 0.233 29.905 29.762 -0.150 0.000 1.383 41 H HN 0.324 nan 8.280 nan 0.000 0.508 42 N N 1.041 119.686 118.700 -0.091 0.000 2.166 42 N HA -0.119 4.621 4.740 0.000 0.000 0.186 42 N C 1.506 176.927 175.510 -0.149 0.000 1.019 42 N CA 1.223 54.193 53.050 -0.134 0.000 0.856 42 N CB -0.403 38.063 38.487 -0.035 0.000 0.993 42 N HN 0.477 nan 8.380 nan 0.000 0.426 43 D N 0.747 121.080 120.400 -0.112 0.000 2.144 43 D HA -0.034 4.606 4.640 0.000 0.000 0.200 43 D C 2.079 178.307 176.300 -0.121 0.000 0.978 43 D CA 0.447 54.389 54.000 -0.095 0.000 0.833 43 D CB -0.183 40.576 40.800 -0.068 0.000 0.961 43 D HN 0.306 nan 8.370 nan 0.000 0.470 44 I N 0.605 121.080 120.570 -0.157 0.000 2.226 44 I HA -0.221 3.949 4.170 0.000 0.000 0.245 44 I C 2.348 178.345 176.117 -0.200 0.000 1.100 44 I CA 0.713 61.906 61.300 -0.178 0.000 1.374 44 I CB -0.126 37.755 38.000 -0.197 0.000 1.057 44 I HN -0.035 nan 8.210 nan 0.000 0.413 45 L N 0.086 121.155 121.223 -0.257 0.000 2.201 45 L HA -0.111 4.229 4.340 0.000 0.000 0.212 45 L C 1.645 178.431 176.870 -0.140 0.000 1.105 45 L CA 0.938 55.645 54.840 -0.222 0.000 0.775 45 L CB -0.199 41.689 42.059 -0.284 0.000 0.913 45 L HN 0.282 nan 8.230 nan 0.000 0.440 46 L N -0.004 121.146 121.223 -0.122 0.000 2.848 46 L HA 0.327 4.667 4.340 0.000 0.000 0.240 46 L C 0.524 177.352 176.870 -0.070 0.000 1.232 46 L CA -0.512 54.279 54.840 -0.082 0.000 1.031 46 L CB -0.123 41.895 42.059 -0.068 0.000 1.338 46 L HN 0.039 nan 8.230 nan 0.000 0.509 47 A N -0.236 122.536 122.820 -0.081 0.000 2.305 47 A HA 0.544 4.864 4.320 0.000 0.000 0.322 47 A C 0.551 178.103 177.584 -0.052 0.000 1.187 47 A CA -0.396 51.602 52.037 -0.065 0.000 0.825 47 A CB 1.210 20.163 19.000 -0.078 0.000 1.164 47 A HN 0.102 nan 8.150 nan 0.000 0.498 48 K N 0.312 120.691 120.400 -0.035 0.000 2.367 48 K HA 0.140 4.460 4.320 0.000 0.000 0.195 48 K C -0.134 176.458 176.600 -0.013 0.000 1.060 48 K CA 0.343 56.616 56.287 -0.024 0.000 1.022 48 K CB 0.529 33.018 32.500 -0.018 0.000 0.894 48 K HN 0.717 nan 8.250 nan 0.000 0.540 49 D N 0.129 120.523 120.400 -0.010 0.000 2.274 49 D HA 0.067 4.707 4.640 0.000 0.000 0.239 49 D C 0.128 176.439 176.300 0.020 0.000 1.104 49 D CA 0.121 54.125 54.000 0.008 0.000 0.840 49 D CB 1.566 42.372 40.800 0.010 0.000 1.100 49 D HN 0.027 nan 8.370 nan 0.000 0.477 50 T N 2.128 116.711 114.554 0.049 0.000 2.929 50 T HA -0.108 4.242 4.350 0.000 0.000 0.271 50 T C 1.709 176.534 174.700 0.208 0.000 1.085 50 T CA 1.114 63.279 62.100 0.108 0.000 1.125 50 T CB 0.106 69.071 68.868 0.161 0.000 0.874 50 T HN 0.387 nan 8.240 nan 0.000 0.494 51 T N 1.193 115.830 114.554 0.139 0.000 2.978 51 T HA 0.008 4.358 4.350 0.000 0.000 0.262 51 T C 1.918 176.684 174.700 0.109 0.000 1.063 51 T CA 0.762 62.949 62.100 0.144 0.000 1.140 51 T CB -0.027 68.886 68.868 0.075 0.000 0.886 51 T HN 0.541 nan 8.240 nan 0.000 0.470 52 E N 0.935 121.167 120.200 0.054 0.000 2.072 52 E HA -0.083 4.267 4.350 0.000 0.000 0.191 52 E C 2.371 178.969 176.600 -0.003 0.000 0.985 52 E CA 0.926 57.337 56.400 0.020 0.000 0.801 52 E CB -0.138 29.560 29.700 -0.004 0.000 0.750 52 E HN 0.438 nan 8.360 nan 0.000 0.452 53 A N 0.673 123.467 122.820 -0.043 0.000 1.865 53 A HA -0.177 4.143 4.320 0.000 0.000 0.217 53 A C 1.965 179.452 177.584 -0.161 0.000 1.191 53 A CA 1.471 53.416 52.037 -0.153 0.000 0.623 53 A CB -1.107 17.729 19.000 -0.273 0.000 0.826 53 A HN 0.381 nan 8.150 nan 0.000 0.444 54 F N -0.290 119.651 119.950 -0.016 0.000 2.216 54 F HA -0.140 4.387 4.527 0.000 0.000 0.300 54 F C 2.464 178.258 175.800 -0.010 0.000 1.085 54 F CA 1.580 59.573 58.000 -0.011 0.000 1.326 54 F CB -0.184 38.811 39.000 -0.008 0.000 1.027 54 F HN 0.208 nan 8.300 nan 0.000 0.497 55 E N 0.324 120.618 120.200 0.156 0.000 2.077 55 E HA -0.157 4.193 4.350 0.000 0.000 0.193 55 E C 2.081 178.710 176.600 0.049 0.000 0.989 55 E CA 1.045 57.498 56.400 0.087 0.000 0.800 55 E CB -0.049 29.685 29.700 0.056 0.000 0.746 55 E HN 0.061 nan 8.360 nan 0.000 0.452 56 K N -0.345 120.067 120.400 0.018 0.000 2.103 56 K HA -0.051 4.269 4.320 0.000 0.000 0.204 56 K C 2.060 178.657 176.600 -0.005 0.000 1.052 56 K CA 0.767 57.049 56.287 -0.008 0.000 0.945 56 K CB -0.325 32.152 32.500 -0.038 0.000 0.722 56 K HN 0.188 nan 8.250 nan 0.000 0.443 57 M N 1.019 120.614 119.600 -0.009 0.000 2.149 57 M HA -0.124 4.356 4.480 0.000 0.000 0.261 57 M C 1.906 178.231 176.300 0.042 0.000 1.064 57 M CA 1.232 56.532 55.300 -0.000 0.000 1.102 57 M CB -0.301 32.287 32.600 -0.021 0.000 1.369 57 M HN -0.147 nan 8.290 nan 0.000 0.408 58 V N -0.826 119.127 119.914 0.066 0.000 2.343 58 V HA -0.258 3.862 4.120 0.000 0.000 0.247 58 V C 2.313 178.429 176.094 0.036 0.000 1.051 58 V CA 2.103 64.439 62.300 0.060 0.000 1.036 58 V CB -0.776 31.085 31.823 0.063 0.000 0.654 58 V HN 0.526 nan 8.190 nan 0.000 0.451 59 S N -0.346 115.369 115.700 0.026 0.000 2.371 59 S HA -0.108 4.362 4.470 0.000 0.000 0.224 59 S C 1.814 176.421 174.600 0.012 0.000 1.029 59 S CA 1.293 59.502 58.200 0.015 0.000 0.978 59 S CB -0.293 62.911 63.200 0.006 0.000 0.833 59 S HN 0.410 nan 8.310 nan 0.000 0.466 60 L N 1.745 122.973 121.223 0.009 0.000 2.017 60 L HA 0.048 4.388 4.340 0.000 0.000 0.208 60 L C 2.040 178.922 176.870 0.020 0.000 1.073 60 L CA 1.457 56.301 54.840 0.007 0.000 0.745 60 L CB -0.876 41.186 42.059 0.004 0.000 0.894 60 L HN 0.274 nan 8.230 nan 0.000 0.432 61 L N -0.491 120.748 121.223 0.027 0.000 2.127 61 L HA -0.171 4.169 4.340 0.000 0.000 0.211 61 L C 2.707 179.596 176.870 0.032 0.000 1.089 61 L CA 2.090 56.950 54.840 0.034 0.000 0.757 61 L CB -0.974 41.110 42.059 0.041 0.000 0.899 61 L HN 0.600 nan 8.230 nan 0.000 0.434 62 S N -2.238 113.479 115.700 0.028 0.000 2.447 62 S HA -0.116 4.354 4.470 0.000 0.000 0.233 62 S C 1.891 176.506 174.600 0.026 0.000 1.006 62 S CA 1.111 59.327 58.200 0.026 0.000 0.957 62 S CB -0.960 62.253 63.200 0.022 0.000 0.773 62 S HN 0.249 nan 8.310 nan 0.000 0.507 63 V N 1.557 121.488 119.914 0.028 0.000 2.307 63 V HA -0.074 4.046 4.120 0.000 0.000 0.245 63 V C 2.476 178.594 176.094 0.039 0.000 1.045 63 V CA 1.699 64.020 62.300 0.034 0.000 1.024 63 V CB -0.815 31.031 31.823 0.038 0.000 0.651 63 V HN 0.521 nan 8.190 nan 0.000 0.449 64 L N -0.161 121.087 121.223 0.040 0.000 2.046 64 L HA -0.114 4.226 4.340 0.000 0.000 0.208 64 L C 2.165 179.054 176.870 0.032 0.000 1.077 64 L CA 1.876 56.740 54.840 0.041 0.000 0.747 64 L CB -0.584 41.499 42.059 0.041 0.000 0.896 64 L HN 0.210 nan 8.230 nan 0.000 0.432 65 L N -0.509 120.732 121.223 0.029 0.000 2.131 65 L HA -0.164 4.176 4.340 0.000 0.000 0.210 65 L C 2.639 179.522 176.870 0.022 0.000 1.092 65 L CA 1.306 56.161 54.840 0.024 0.000 0.759 65 L CB -0.933 41.140 42.059 0.023 0.000 0.903 65 L HN 0.530 nan 8.230 nan 0.000 0.435 66 S N -0.450 115.264 115.700 0.023 0.000 2.447 66 S HA -0.126 4.344 4.470 0.000 0.000 0.233 66 S C 1.303 175.915 174.600 0.020 0.000 1.006 66 S CA 0.605 58.818 58.200 0.021 0.000 0.957 66 S CB -0.412 62.802 63.200 0.022 0.000 0.773 66 S HN 0.362 nan 8.310 nan 0.000 0.507 67 M N 2.272 121.886 119.600 0.023 0.000 3.596 67 M HA 0.195 4.675 4.480 0.000 0.000 0.219 67 M C 1.222 177.532 176.300 0.017 0.000 1.471 67 M CA -0.216 55.096 55.300 0.021 0.000 1.644 67 M CB 0.035 32.650 32.600 0.025 0.000 1.083 67 M HN 0.350 nan 8.290 nan 0.000 0.579 68 Q N 0.807 120.616 119.800 0.015 0.000 2.082 68 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 68 Q C 2.150 178.157 176.000 0.011 0.000 1.002 68 Q CA 1.924 57.735 55.803 0.012 0.000 0.868 68 Q CB -0.451 28.293 28.738 0.011 0.000 0.931 68 Q HN 0.924 nan 8.270 nan 0.000 0.414 69 G N 0.574 109.380 108.800 0.009 0.000 2.469 69 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 69 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 69 G C 1.220 176.124 174.900 0.008 0.000 1.136 69 G CA 0.939 46.043 45.100 0.007 0.000 0.759 69 G HN 0.452 nan 8.290 nan 0.000 0.562 70 A N -0.595 122.231 122.820 0.010 0.000 2.465 70 A HA 0.584 4.904 4.320 0.000 0.000 0.255 70 A C 0.303 177.895 177.584 0.013 0.000 1.274 70 A CA 0.062 52.105 52.037 0.010 0.000 0.920 70 A CB 0.687 19.693 19.000 0.010 0.000 1.033 70 A HN 0.305 nan 8.150 nan 0.000 0.516 71 V N 1.064 120.986 119.914 0.014 0.000 2.464 71 V HA 0.165 4.285 4.120 0.000 0.000 0.255 71 V C -0.854 175.248 176.094 0.013 0.000 0.946 71 V CA -0.685 61.624 62.300 0.015 0.000 0.988 71 V CB 0.825 32.659 31.823 0.019 0.000 1.210 71 V HN 0.451 nan 8.190 nan 0.000 0.523 72 D N 1.801 122.208 120.400 0.011 0.000 2.453 72 D HA 0.238 4.878 4.640 0.000 0.000 0.223 72 D C 0.970 177.276 176.300 0.011 0.000 1.183 72 D CA -0.134 53.872 54.000 0.010 0.000 0.933 72 D CB 1.075 41.880 40.800 0.008 0.000 1.038 72 D HN 0.353 nan 8.370 nan 0.000 0.513 73 I N 3.507 124.085 120.570 0.012 0.000 2.142 73 I HA -0.282 3.889 4.170 0.000 0.000 0.240 73 I C 2.199 178.323 176.117 0.011 0.000 1.078 73 I CA 1.118 62.425 61.300 0.012 0.000 1.343 73 I CB -0.623 37.386 38.000 0.014 0.000 1.046 73 I HN 0.491 nan 8.210 nan 0.000 0.405 74 N N 0.819 119.525 118.700 0.009 0.000 2.513 74 N HA -0.243 4.497 4.740 0.000 0.000 0.187 74 N C 1.969 177.483 175.510 0.007 0.000 1.056 74 N CA 0.655 53.710 53.050 0.008 0.000 0.907 74 N CB -0.322 38.169 38.487 0.007 0.000 0.954 74 N HN 0.411 nan 8.380 nan 0.000 0.445 75 R N -0.170 120.335 120.500 0.008 0.000 2.223 75 R HA 0.139 4.479 4.340 0.000 0.000 0.198 75 R C 0.973 177.278 176.300 0.008 0.000 0.984 75 R CA 0.169 56.273 56.100 0.007 0.000 1.018 75 R CB 0.244 30.548 30.300 0.007 0.000 0.945 75 R HN 0.157 nan 8.270 nan 0.000 0.479 76 L N -0.651 120.577 121.223 0.009 0.000 2.408 76 L HA 0.080 4.420 4.340 0.000 0.000 0.215 76 L C 1.549 178.426 176.870 0.010 0.000 1.081 76 L CA 0.789 55.635 54.840 0.010 0.000 0.840 76 L CB -0.058 42.008 42.059 0.012 0.000 1.002 76 L HN 0.140 nan 8.230 nan 0.000 0.468 77 C N -0.115 119.192 119.300 0.010 0.000 2.546 77 C HA 0.084 4.544 4.460 0.000 0.000 0.275 77 C C 1.304 176.299 174.990 0.008 0.000 1.393 77 C CA -0.268 58.756 59.018 0.010 0.000 1.703 77 C CB -1.521 26.225 27.740 0.010 0.000 1.710 77 C HN 0.417 nan 8.230 nan 0.000 0.581 78 E N 0.000 120.205 120.200 0.008 0.000 0.000 78 E HA 0.000 4.350 4.350 0.000 0.000 0.000 78 E CA 0.000 56.404 56.400 0.007 0.000 0.000 78 E CB 0.000 29.703 29.700 0.006 0.000 0.000 78 E HN 0.000 nan 8.360 nan 0.000 0.000