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 3lk0_1_C DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 S N 0.303 116.009 115.700 0.009 0.000 2.608 1 S HA 0.195 4.702 4.470 0.060 0.000 0.261 1 S C 0.987 175.594 174.600 0.011 0.000 1.314 1 S CA 0.283 58.488 58.200 0.009 0.000 0.992 1 S CB 1.466 64.669 63.200 0.006 0.000 0.935 1 S HN 0.873 nan 8.310 nan 0.000 0.564 2 E N 0.004 120.210 120.200 0.009 0.000 2.097 2 E HA -0.187 4.199 4.350 0.060 0.000 0.196 2 E C 1.801 178.410 176.600 0.014 0.000 1.000 2 E CA 1.298 57.705 56.400 0.011 0.000 0.804 2 E CB -0.191 29.513 29.700 0.006 0.000 0.740 2 E HN 0.726 nan 8.360 nan 0.000 0.454 3 L N 0.464 121.693 121.223 0.010 0.000 2.056 3 L HA -0.166 4.210 4.340 0.060 0.000 0.207 3 L C 2.240 179.122 176.870 0.020 0.000 1.078 3 L CA 1.509 56.356 54.840 0.011 0.000 0.749 3 L CB -0.196 41.866 42.059 0.004 0.000 0.901 3 L HN 0.225 nan 8.230 nan 0.000 0.433 4 E N -0.212 119.999 120.200 0.018 0.000 2.077 4 E HA -0.256 4.131 4.350 0.060 0.000 0.193 4 E C 2.142 178.761 176.600 0.031 0.000 0.989 4 E CA 1.238 57.652 56.400 0.023 0.000 0.800 4 E CB 0.070 29.780 29.700 0.017 0.000 0.746 4 E HN 0.391 nan 8.360 nan 0.000 0.452 5 K N 0.290 120.708 120.400 0.030 0.000 2.097 5 K HA -0.124 4.232 4.320 0.060 0.000 0.206 5 K C 2.157 178.788 176.600 0.052 0.000 1.049 5 K CA 0.994 57.303 56.287 0.038 0.000 0.933 5 K CB -0.101 32.418 32.500 0.032 0.000 0.717 5 K HN 0.064 nan 8.250 nan 0.000 0.442 6 A N 0.998 123.848 122.820 0.050 0.000 1.877 6 A HA -0.123 4.233 4.320 0.060 0.000 0.216 6 A C 2.361 179.994 177.584 0.081 0.000 1.186 6 A CA 1.350 53.425 52.037 0.062 0.000 0.620 6 A CB -0.676 18.351 19.000 0.045 0.000 0.822 6 A HN 0.059 nan 8.150 nan 0.000 0.443 7 V N 0.390 120.347 119.914 0.071 0.000 2.255 7 V HA -0.289 3.867 4.120 0.060 0.000 0.247 7 V C 2.810 178.973 176.094 0.114 0.000 1.051 7 V CA 2.258 64.612 62.300 0.091 0.000 1.018 7 V CB -1.069 30.794 31.823 0.067 0.000 0.641 7 V HN 0.634 nan 8.190 nan 0.000 0.445 8 V N -0.450 119.515 119.914 0.085 0.000 2.407 8 V HA -0.170 3.986 4.120 0.060 0.000 0.248 8 V C 2.467 178.631 176.094 0.118 0.000 1.055 8 V CA 2.024 64.373 62.300 0.082 0.000 1.049 8 V CB -1.363 30.489 31.823 0.049 0.000 0.662 8 V HN 0.404 nan 8.190 nan 0.000 0.455 9 A N 0.923 123.817 122.820 0.124 0.000 1.940 9 A HA -0.082 4.274 4.320 0.060 0.000 0.219 9 A C 2.253 179.980 177.584 0.237 0.000 1.176 9 A CA 2.279 54.409 52.037 0.154 0.000 0.631 9 A CB -0.725 18.352 19.000 0.128 0.000 0.814 9 A HN 0.639 nan 8.150 nan 0.000 0.446 10 L N -0.809 120.577 121.223 0.271 0.000 2.017 10 L HA -0.199 4.177 4.340 0.060 0.000 0.208 10 L C 2.506 179.725 176.870 0.581 0.000 1.073 10 L CA 1.465 56.567 54.840 0.438 0.000 0.745 10 L CB -0.639 41.638 42.059 0.363 0.000 0.894 10 L HN 0.369 nan 8.230 nan 0.000 0.432 11 I N -0.014 120.802 120.570 0.411 0.000 2.202 11 I HA -0.288 3.918 4.170 0.060 0.000 0.242 11 I C 2.271 178.560 176.117 0.287 0.000 1.091 11 I CA 1.537 63.012 61.300 0.293 0.000 1.368 11 I CB -0.351 37.687 38.000 0.064 0.000 1.058 11 I HN 0.268 nan 8.210 nan 0.000 0.410 12 D N 0.692 121.221 120.400 0.215 0.000 2.104 12 D HA -0.162 4.515 4.640 0.060 0.000 0.194 12 D C 2.145 178.594 176.300 0.248 0.000 0.994 12 D CA 1.303 55.412 54.000 0.181 0.000 0.830 12 D CB 0.099 40.977 40.800 0.129 0.000 0.959 12 D HN 0.063 nan 8.370 nan 0.000 0.452 13 V N 0.049 120.142 119.914 0.298 0.000 2.358 13 V HA -0.153 4.003 4.120 0.060 0.000 0.246 13 V C 2.119 178.393 176.094 0.300 0.000 1.047 13 V CA 1.603 64.100 62.300 0.328 0.000 1.035 13 V CB -0.738 31.291 31.823 0.343 0.000 0.658 13 V HN 0.259 nan 8.190 nan 0.000 0.452 14 F N 0.567 120.568 119.950 0.085 0.000 2.075 14 F HA -0.239 4.319 4.527 0.053 0.000 0.297 14 F C 2.590 178.420 175.800 0.049 0.000 1.113 14 F CA 2.368 60.287 58.000 -0.134 0.000 1.218 14 F CB -0.601 38.363 39.000 -0.061 0.000 0.984 14 F HN 0.241 nan 8.300 nan 0.000 0.472 15 H N 0.333 119.490 119.070 0.145 0.000 2.353 15 H HA -0.236 4.358 4.556 0.064 0.000 0.298 15 H C 2.267 177.533 175.328 -0.104 0.000 1.103 15 H CA 2.152 58.212 56.048 0.020 0.000 1.293 15 H CB -0.394 29.421 29.762 0.089 0.000 1.372 15 H HN 0.501 nan 8.280 nan 0.000 0.501 16 Q N -0.399 119.407 119.800 0.011 0.000 2.084 16 Q HA -0.189 4.187 4.340 0.060 0.000 0.202 16 Q C 1.622 177.372 176.000 -0.416 0.000 0.978 16 Q CA 1.752 57.447 55.803 -0.180 0.000 0.844 16 Q CB -0.010 28.631 28.738 -0.160 0.000 0.898 16 Q HN 0.537 nan 8.270 nan 0.000 0.426 17 Y N -0.323 119.837 120.300 -0.233 0.000 2.347 17 Y HA -0.045 4.536 4.550 0.052 0.000 0.294 17 Y C 2.854 178.538 175.900 -0.361 0.000 1.117 17 Y CA 1.049 58.992 58.100 -0.262 0.000 1.184 17 Y CB -0.121 38.200 38.460 -0.233 0.000 1.047 17 Y HN 0.262 nan 8.280 nan 0.000 0.546 18 S N -0.678 114.764 115.700 -0.430 0.000 2.402 18 S HA -0.076 4.430 4.470 0.060 0.000 0.229 18 S C 2.050 176.429 174.600 -0.369 0.000 1.021 18 S CA 1.064 58.966 58.200 -0.496 0.000 0.974 18 S CB -0.903 61.805 63.200 -0.819 0.000 0.800 18 S HN 0.374 nan 8.310 nan 0.000 0.484 19 G N 0.714 109.254 108.800 -0.432 0.000 3.124 19 G HA2 0.166 4.162 3.960 0.060 0.000 0.212 19 G HA3 0.166 4.162 3.960 0.060 0.000 0.212 19 G C 1.384 176.111 174.900 -0.288 0.000 1.181 19 G CA -0.430 44.417 45.100 -0.421 0.000 0.803 19 G HN 0.469 nan 8.290 nan 0.000 0.529 20 R N 0.270 120.626 120.500 -0.240 0.000 2.057 20 R HA 0.105 4.481 4.340 0.060 0.000 0.229 20 R C 0.609 176.827 176.300 -0.137 0.000 1.136 20 R CA 1.288 57.281 56.100 -0.179 0.000 0.952 20 R CB -0.007 30.200 30.300 -0.155 0.000 0.848 20 R HN 0.630 nan 8.270 nan 0.000 0.430 21 E N -1.763 118.362 120.200 -0.125 0.000 2.430 21 E HA 0.473 4.859 4.350 0.060 0.000 0.279 21 E C -0.193 176.355 176.600 -0.087 0.000 1.003 21 E CA -0.654 55.690 56.400 -0.093 0.000 0.801 21 E CB 1.415 31.074 29.700 -0.069 0.000 1.313 21 E HN 0.131 nan 8.360 nan 0.000 0.459 22 G N 1.548 110.309 108.800 -0.065 0.000 2.566 22 G HA2 -0.316 3.680 3.960 0.060 0.000 0.280 22 G HA3 -0.316 3.680 3.960 0.060 0.000 0.280 22 G C -0.372 174.494 174.900 -0.057 0.000 1.225 22 G CA 0.270 45.340 45.100 -0.049 0.000 0.966 22 G HN 0.842 nan 8.290 nan 0.000 0.560 23 D N 1.217 121.596 120.400 -0.035 0.000 2.472 23 D HA 0.101 4.777 4.640 0.060 0.000 0.248 23 D C 1.538 177.783 176.300 -0.092 0.000 1.174 23 D CA 0.054 54.039 54.000 -0.024 0.000 0.883 23 D CB 0.580 41.399 40.800 0.032 0.000 1.149 23 D HN 0.338 nan 8.370 nan 0.000 0.488 24 K N 2.798 123.088 120.400 -0.184 0.000 2.486 24 K HA -0.064 4.292 4.320 0.060 0.000 0.194 24 K C 0.750 177.089 176.600 -0.435 0.000 1.033 24 K CA 0.581 56.652 56.287 -0.360 0.000 1.004 24 K CB 0.179 32.419 32.500 -0.434 0.000 0.798 24 K HN 0.569 nan 8.250 nan 0.000 0.495 25 H N -0.084 119.011 119.070 0.043 0.000 2.592 25 H HA 0.301 4.891 4.556 0.057 0.000 0.279 25 H C -0.203 175.298 175.328 0.289 0.000 1.089 25 H CA -0.064 56.092 56.048 0.179 0.000 1.150 25 H CB 0.923 30.787 29.762 0.171 0.000 1.575 25 H HN -0.031 nan 8.280 nan 0.000 0.547 26 K N 1.025 121.535 120.400 0.183 0.000 2.477 26 K HA 0.455 4.811 4.320 0.060 0.000 0.255 26 K C -0.803 175.784 176.600 -0.021 0.000 0.952 26 K CA -0.788 55.614 56.287 0.191 0.000 0.826 26 K CB 2.974 35.568 32.500 0.157 0.000 1.331 26 K HN -0.073 nan 8.250 nan 0.000 0.437 27 L N 3.696 124.914 121.223 -0.008 0.000 2.255 27 L HA 0.288 4.664 4.340 0.060 0.000 0.289 27 L C 0.512 177.368 176.870 -0.024 0.000 1.046 27 L CA -0.533 54.254 54.840 -0.088 0.000 0.816 27 L CB 0.577 42.576 42.059 -0.101 0.000 1.197 27 L HN 0.553 nan 8.230 nan 0.000 0.427 28 K N 3.152 123.530 120.400 -0.036 0.000 2.118 28 K HA 0.250 4.606 4.320 0.060 0.000 0.240 28 K C 0.432 177.018 176.600 -0.022 0.000 1.035 28 K CA -0.620 55.655 56.287 -0.021 0.000 0.899 28 K CB 1.097 33.583 32.500 -0.023 0.000 1.085 28 K HN 0.362 nan 8.250 nan 0.000 0.498 29 K N 0.300 120.689 120.400 -0.018 0.000 2.044 29 K HA -0.197 4.159 4.320 0.060 0.000 0.210 29 K C 2.354 178.943 176.600 -0.017 0.000 1.049 29 K CA 2.362 58.637 56.287 -0.020 0.000 0.927 29 K CB -0.306 32.183 32.500 -0.017 0.000 0.713 29 K HN 0.792 nan 8.250 nan 0.000 0.443 30 S N 1.228 116.920 115.700 -0.014 0.000 2.359 30 S HA -0.206 4.300 4.470 0.060 0.000 0.224 30 S C 1.837 176.441 174.600 0.005 0.000 1.035 30 S CA 1.385 59.581 58.200 -0.006 0.000 1.018 30 S CB -0.387 62.808 63.200 -0.008 0.000 0.876 30 S HN 0.334 nan 8.310 nan 0.000 0.448 31 E N 1.253 121.452 120.200 -0.001 0.000 2.077 31 E HA -0.018 4.368 4.350 0.060 0.000 0.193 31 E C 2.175 178.777 176.600 0.004 0.000 0.989 31 E CA 1.043 57.457 56.400 0.024 0.000 0.800 31 E CB -0.342 29.342 29.700 -0.027 0.000 0.746 31 E HN 0.397 nan 8.360 nan 0.000 0.452 32 L N 1.489 122.694 121.223 -0.030 0.000 2.012 32 L HA -0.239 4.137 4.340 0.060 0.000 0.210 32 L C 2.566 179.414 176.870 -0.037 0.000 1.073 32 L CA 1.645 56.461 54.840 -0.041 0.000 0.748 32 L CB -0.297 41.736 42.059 -0.044 0.000 0.891 32 L HN 0.116 nan 8.230 nan 0.000 0.431 33 K N -0.331 120.056 120.400 -0.022 0.000 2.044 33 K HA -0.235 4.121 4.320 0.060 0.000 0.210 33 K C 1.846 178.436 176.600 -0.015 0.000 1.049 33 K CA 1.749 58.029 56.287 -0.012 0.000 0.927 33 K CB 0.034 32.531 32.500 -0.004 0.000 0.713 33 K HN 0.300 nan 8.250 nan 0.000 0.443 34 E N 1.003 121.205 120.200 0.004 0.000 2.072 34 E HA -0.189 4.197 4.350 0.060 0.000 0.191 34 E C 2.090 178.607 176.600 -0.138 0.000 0.985 34 E CA 0.775 57.201 56.400 0.043 0.000 0.801 34 E CB -0.381 29.430 29.700 0.184 0.000 0.750 34 E HN 0.381 nan 8.360 nan 0.000 0.452 35 L N 0.690 121.665 121.223 -0.414 0.000 1.989 35 L HA -0.173 4.203 4.340 0.060 0.000 0.211 35 L C 2.377 179.055 176.870 -0.320 0.000 1.071 35 L CA 1.257 55.576 54.840 -0.869 0.000 0.749 35 L CB -0.205 41.467 42.059 -0.645 0.000 0.890 35 L HN 0.046 nan 8.230 nan 0.000 0.431 36 I N 0.008 120.522 120.570 -0.092 0.000 2.179 36 I HA -0.345 3.861 4.170 0.060 0.000 0.242 36 I C 2.048 178.154 176.117 -0.020 0.000 1.088 36 I CA 2.064 63.380 61.300 0.025 0.000 1.357 36 I CB -0.526 37.534 38.000 0.101 0.000 1.051 36 I HN 0.407 nan 8.210 nan 0.000 0.409 37 N N 0.506 119.186 118.700 -0.035 0.000 2.244 37 N HA -0.128 4.648 4.740 0.060 0.000 0.183 37 N C 1.477 176.958 175.510 -0.048 0.000 1.016 37 N CA 0.892 53.922 53.050 -0.033 0.000 0.866 37 N CB -0.014 38.463 38.487 -0.016 0.000 0.980 37 N HN 0.388 nan 8.380 nan 0.000 0.430 38 N N 0.341 119.012 118.700 -0.049 0.000 2.387 38 N HA 0.003 4.779 4.740 0.060 0.000 0.176 38 N C 0.943 176.442 175.510 -0.019 0.000 1.022 38 N CA 0.773 53.818 53.050 -0.008 0.000 0.883 38 N CB 0.301 38.849 38.487 0.101 0.000 1.019 38 N HN 0.245 nan 8.380 nan 0.000 0.435 39 E N 0.158 120.314 120.200 -0.073 0.000 2.447 39 E HA 0.221 4.607 4.350 0.060 0.000 0.204 39 E C 0.572 177.137 176.600 -0.058 0.000 0.977 39 E CA 0.103 56.479 56.400 -0.039 0.000 0.950 39 E CB 0.966 30.631 29.700 -0.059 0.000 0.975 39 E HN 0.230 nan 8.360 nan 0.000 0.496 40 L N 1.612 122.797 121.223 -0.064 0.000 3.218 40 L HA 0.144 4.520 4.340 0.060 0.000 0.279 40 L C 1.556 178.370 176.870 -0.092 0.000 1.287 40 L CA -0.028 54.766 54.840 -0.076 0.000 1.024 40 L CB 0.446 42.519 42.059 0.023 0.000 1.409 40 L HN -0.047 nan 8.230 nan 0.000 0.580 41 S N -2.339 113.265 115.700 -0.159 0.000 2.481 41 S HA -0.132 4.374 4.470 0.060 0.000 0.231 41 S C 1.445 175.839 174.600 -0.343 0.000 0.996 41 S CA 0.892 58.942 58.200 -0.250 0.000 0.942 41 S CB -0.249 62.758 63.200 -0.321 0.000 0.768 41 S HN 0.567 nan 8.310 nan 0.000 0.520 42 H N -0.490 118.487 119.070 -0.155 0.000 2.516 42 H HA 0.360 4.951 4.556 0.059 0.000 0.284 42 H C 1.136 176.492 175.328 0.047 0.000 0.999 42 H CA 0.863 56.844 56.048 -0.111 0.000 1.303 42 H CB -0.105 29.538 29.762 -0.198 0.000 1.452 42 H HN 0.359 nan 8.280 nan 0.000 0.530 43 F N 0.439 120.425 119.950 0.059 0.000 2.335 43 F HA 0.201 4.759 4.527 0.052 0.000 0.296 43 F C 0.597 176.379 175.800 -0.030 0.000 1.091 43 F CA 0.386 58.378 58.000 -0.013 0.000 1.399 43 F CB -0.175 38.805 39.000 -0.033 0.000 1.067 43 F HN -0.044 nan 8.300 nan 0.000 0.520 44 L N -0.386 120.929 121.223 0.154 0.000 2.341 44 L HA 0.375 4.751 4.340 0.060 0.000 0.267 44 L C -0.005 176.891 176.870 0.043 0.000 1.009 44 L CA -1.063 53.834 54.840 0.095 0.000 0.819 44 L CB 1.995 44.126 42.059 0.120 0.000 1.323 44 L HN -0.210 nan 8.230 nan 0.000 0.425 45 E N 1.290 121.511 120.200 0.036 0.000 2.384 45 E HA 0.008 4.394 4.350 0.060 0.000 0.266 45 E C -0.338 176.267 176.600 0.008 0.000 1.012 45 E CA 0.016 56.424 56.400 0.013 0.000 0.901 45 E CB 0.876 30.585 29.700 0.016 0.000 0.967 45 E HN 0.398 nan 8.360 nan 0.000 0.435 46 E N 2.820 123.013 120.200 -0.012 0.000 2.502 46 E HA -0.056 4.330 4.350 0.060 0.000 0.261 46 E C -0.704 175.896 176.600 -0.000 0.000 0.974 46 E CA 0.083 56.475 56.400 -0.013 0.000 0.936 46 E CB 0.470 30.155 29.700 -0.025 0.000 0.926 46 E HN 0.335 nan 8.360 nan 0.000 0.459 47 I N 5.348 125.920 120.570 0.003 0.000 2.336 47 I HA 0.128 4.334 4.170 0.060 0.000 0.292 47 I C 1.019 177.136 176.117 0.000 0.000 0.991 47 I CA -0.265 61.038 61.300 0.005 0.000 1.227 47 I CB 1.348 39.352 38.000 0.008 0.000 1.366 47 I HN 0.538 nan 8.210 nan 0.000 0.466 48 K N 3.462 123.862 120.400 -0.000 0.000 2.424 48 K HA 0.213 4.569 4.320 0.060 0.000 0.198 48 K C -0.043 176.556 176.600 -0.001 0.000 1.190 48 K CA 0.075 56.361 56.287 -0.001 0.000 0.935 48 K CB 0.686 33.185 32.500 -0.002 0.000 1.087 48 K HN 0.471 nan 8.250 nan 0.000 0.524 49 E N 1.618 121.817 120.200 -0.001 0.000 2.175 49 E HA 0.048 4.434 4.350 0.060 0.000 0.278 49 E C 0.407 177.006 176.600 -0.002 0.000 0.969 49 E CA -0.065 56.334 56.400 -0.001 0.000 0.796 49 E CB 1.995 31.694 29.700 -0.000 0.000 1.104 49 E HN -0.005 nan 8.360 nan 0.000 0.395 50 Q N 2.144 121.942 119.800 -0.003 0.000 2.135 50 Q HA -0.219 4.157 4.340 0.060 0.000 0.204 50 Q C 1.017 177.014 176.000 -0.006 0.000 0.981 50 Q CA 1.923 57.723 55.803 -0.005 0.000 0.856 50 Q CB 0.147 28.882 28.738 -0.005 0.000 0.902 50 Q HN 0.438 nan 8.270 nan 0.000 0.425 51 E N -1.237 118.961 120.200 -0.004 0.000 2.150 51 E HA -0.102 4.284 4.350 0.060 0.000 0.193 51 E C 1.866 178.463 176.600 -0.004 0.000 0.985 51 E CA 1.136 57.534 56.400 -0.004 0.000 0.814 51 E CB -0.057 29.641 29.700 -0.002 0.000 0.752 51 E HN 0.198 nan 8.360 nan 0.000 0.466 52 V N 0.010 119.922 119.914 -0.003 0.000 2.379 52 V HA -0.212 3.944 4.120 0.060 0.000 0.245 52 V C 2.176 178.265 176.094 -0.008 0.000 1.044 52 V CA 1.256 63.555 62.300 -0.002 0.000 1.036 52 V CB -0.434 31.390 31.823 0.003 0.000 0.664 52 V HN 0.139 nan 8.190 nan 0.000 0.453 53 V N 0.372 120.280 119.914 -0.010 0.000 2.287 53 V HA -0.291 3.865 4.120 0.060 0.000 0.248 53 V C 2.319 178.398 176.094 -0.025 0.000 1.053 53 V CA 2.288 64.577 62.300 -0.018 0.000 1.027 53 V CB -0.858 30.956 31.823 -0.015 0.000 0.646 53 V HN 0.508 nan 8.190 nan 0.000 0.447 54 D N 0.089 120.478 120.400 -0.018 0.000 2.126 54 D HA -0.231 4.445 4.640 0.060 0.000 0.190 54 D C 2.163 178.450 176.300 -0.021 0.000 1.001 54 D CA 1.937 55.926 54.000 -0.018 0.000 0.841 54 D CB -0.283 40.511 40.800 -0.011 0.000 0.949 54 D HN 0.425 nan 8.370 nan 0.000 0.446 55 K N 0.526 120.915 120.400 -0.018 0.000 2.097 55 K HA -0.049 4.307 4.320 0.060 0.000 0.205 55 K C 1.845 178.427 176.600 -0.030 0.000 1.050 55 K CA 0.641 56.918 56.287 -0.017 0.000 0.938 55 K CB -0.215 32.280 32.500 -0.008 0.000 0.718 55 K HN -0.023 nan 8.250 nan 0.000 0.442 56 V N 0.986 120.875 119.914 -0.041 0.000 2.407 56 V HA -0.237 3.919 4.120 0.060 0.000 0.248 56 V C 2.369 178.393 176.094 -0.118 0.000 1.055 56 V CA 1.997 64.248 62.300 -0.082 0.000 1.049 56 V CB -0.520 31.245 31.823 -0.097 0.000 0.662 56 V HN 0.453 nan 8.190 nan 0.000 0.455 57 M N 0.225 119.773 119.600 -0.086 0.000 2.156 57 M HA -0.096 4.420 4.480 0.060 0.000 0.264 57 M C 2.016 178.284 176.300 -0.054 0.000 1.067 57 M CA 1.756 57.009 55.300 -0.078 0.000 1.131 57 M CB -0.677 31.893 32.600 -0.049 0.000 1.368 57 M HN 0.314 nan 8.290 nan 0.000 0.416 58 E N -1.020 119.158 120.200 -0.037 0.000 2.130 58 E HA -0.205 4.181 4.350 0.060 0.000 0.196 58 E C 1.592 178.176 176.600 -0.026 0.000 0.998 58 E CA 1.906 58.292 56.400 -0.024 0.000 0.806 58 E CB -0.056 29.634 29.700 -0.016 0.000 0.738 58 E HN 0.600 nan 8.360 nan 0.000 0.459 59 T N 0.873 115.404 114.554 -0.037 0.000 2.777 59 T HA -0.085 4.301 4.350 0.060 0.000 0.266 59 T C 1.834 176.509 174.700 -0.042 0.000 1.040 59 T CA 0.779 62.859 62.100 -0.033 0.000 1.141 59 T CB -0.041 68.807 68.868 -0.033 0.000 0.868 59 T HN 0.143 nan 8.240 nan 0.000 0.444 60 L N 0.609 121.784 121.223 -0.081 0.000 2.341 60 L HA 0.125 4.501 4.340 0.060 0.000 0.214 60 L C 1.020 177.875 176.870 -0.024 0.000 1.115 60 L CA 0.430 55.224 54.840 -0.077 0.000 0.820 60 L CB -0.277 41.677 42.059 -0.175 0.000 0.944 60 L HN 0.145 nan 8.230 nan 0.000 0.452 61 D N -0.004 120.385 120.400 -0.018 0.000 2.508 61 D HA 0.020 4.696 4.640 0.060 0.000 0.224 61 D C 1.196 177.502 176.300 0.010 0.000 1.171 61 D CA 0.056 54.059 54.000 0.005 0.000 1.006 61 D CB 0.623 41.426 40.800 0.004 0.000 1.073 61 D HN 0.012 nan 8.370 nan 0.000 0.513 62 S N 1.929 117.638 115.700 0.015 0.000 2.423 62 S HA -0.174 4.332 4.470 0.060 0.000 0.231 62 S C 1.213 175.823 174.600 0.016 0.000 1.014 62 S CA 0.784 58.992 58.200 0.013 0.000 0.965 62 S CB -0.107 63.101 63.200 0.013 0.000 0.785 62 S HN 0.638 nan 8.310 nan 0.000 0.495 63 D N 0.313 120.727 120.400 0.022 0.000 2.339 63 D HA 0.289 4.965 4.640 0.060 0.000 0.217 63 D C 1.235 177.548 176.300 0.021 0.000 1.050 63 D CA 0.481 54.495 54.000 0.023 0.000 0.856 63 D CB -0.640 40.178 40.800 0.030 0.000 0.922 63 D HN 0.355 nan 8.370 nan 0.000 0.518 64 G N 1.695 110.506 108.800 0.018 0.000 2.148 64 G HA2 -0.319 3.677 3.960 0.060 0.000 0.254 64 G HA3 -0.319 3.677 3.960 0.060 0.000 0.254 64 G C 0.589 175.499 174.900 0.017 0.000 0.981 64 G CA 0.513 45.622 45.100 0.015 0.000 0.670 64 G HN 0.564 nan 8.290 nan 0.000 0.528 65 D N -0.259 120.155 120.400 0.023 0.000 2.328 65 D HA 0.356 5.032 4.640 0.060 0.000 0.221 65 D C 1.836 178.150 176.300 0.023 0.000 1.072 65 D CA 0.677 54.692 54.000 0.025 0.000 0.850 65 D CB -0.577 40.244 40.800 0.034 0.000 0.922 65 D HN 1.529 nan 8.370 nan 0.000 0.516 66 G N -0.266 108.544 108.800 0.018 0.000 2.205 66 G HA2 -0.273 3.723 3.960 0.060 0.000 0.261 66 G HA3 -0.273 3.723 3.960 0.060 0.000 0.261 66 G C 0.120 175.029 174.900 0.014 0.000 0.980 66 G CA 0.437 45.544 45.100 0.012 0.000 0.632 66 G HN 0.502 nan 8.290 nan 0.000 0.533 67 E N -1.250 118.968 120.200 0.029 0.000 2.378 67 E HA 0.559 4.945 4.350 0.060 0.000 0.265 67 E C -0.804 175.835 176.600 0.066 0.000 0.932 67 E CA -0.563 55.861 56.400 0.040 0.000 0.795 67 E CB 2.213 31.942 29.700 0.048 0.000 1.296 67 E HN 0.317 nan 8.360 nan 0.000 0.438 68 C N 2.539 121.897 119.300 0.097 0.000 2.271 68 C HA 0.355 4.851 4.460 0.060 0.000 0.323 68 C C -0.377 174.794 174.990 0.300 0.000 1.245 68 C CA -0.495 58.620 59.018 0.160 0.000 1.548 68 C CB -1.243 26.585 27.740 0.147 0.000 2.214 68 C HN 0.744 nan 8.230 nan 0.000 0.477 69 D N 3.029 123.593 120.400 0.274 0.000 2.511 69 D HA 0.173 4.850 4.640 0.060 0.000 0.276 69 D C 0.727 177.182 176.300 0.260 0.000 1.220 69 D CA -0.749 53.462 54.000 0.351 0.000 1.077 69 D CB 0.098 41.032 40.800 0.223 0.000 1.126 69 D HN 0.372 nan 8.370 nan 0.000 0.583 70 F N -0.137 119.738 119.950 -0.126 0.000 2.146 70 F HA -0.112 4.438 4.527 0.039 0.000 0.298 70 F C 2.210 177.926 175.800 -0.141 0.000 1.096 70 F CA 1.353 59.026 58.000 -0.545 0.000 1.275 70 F CB -0.141 38.493 39.000 -0.609 0.000 1.008 70 F HN 0.099 nan 8.300 nan 0.000 0.480 71 Q N 0.721 120.478 119.800 -0.072 0.000 2.084 71 Q HA -0.213 4.163 4.340 0.060 0.000 0.202 71 Q C 2.140 178.076 176.000 -0.107 0.000 0.978 71 Q CA 2.001 57.737 55.803 -0.111 0.000 0.844 71 Q CB -0.617 28.121 28.738 0.000 0.000 0.898 71 Q HN 0.580 nan 8.270 nan 0.000 0.426 72 E N -0.206 119.989 120.200 -0.009 0.000 2.077 72 E HA -0.167 4.219 4.350 0.060 0.000 0.193 72 E C 1.725 178.378 176.600 0.088 0.000 0.989 72 E CA 0.830 57.255 56.400 0.041 0.000 0.800 72 E CB -0.256 29.493 29.700 0.081 0.000 0.746 72 E HN 0.216 nan 8.360 nan 0.000 0.452 73 F N 1.246 121.164 119.950 -0.052 0.000 2.126 73 F HA -0.234 4.318 4.527 0.041 0.000 0.299 73 F C 2.099 177.835 175.800 -0.107 0.000 1.096 73 F CA 1.314 59.325 58.000 0.018 0.000 1.255 73 F CB -0.056 38.969 39.000 0.042 0.000 0.997 73 F HN -0.032 nan 8.300 nan 0.000 0.479 74 M N 0.313 119.640 119.600 -0.455 0.000 2.117 74 M HA -0.146 4.370 4.480 0.060 0.000 0.262 74 M C 2.541 178.673 176.300 -0.280 0.000 1.065 74 M CA 1.622 56.622 55.300 -0.499 0.000 1.114 74 M CB -1.965 30.341 32.600 -0.489 0.000 1.361 74 M HN 0.317 nan 8.290 nan 0.000 0.408 75 A N -0.057 122.670 122.820 -0.155 0.000 1.883 75 A HA -0.214 4.142 4.320 0.060 0.000 0.217 75 A C 2.078 179.662 177.584 0.000 0.000 1.186 75 A CA 1.446 53.446 52.037 -0.062 0.000 0.624 75 A CB -1.091 17.899 19.000 -0.017 0.000 0.822 75 A HN 0.406 nan 8.150 nan 0.000 0.444 76 F N 1.008 120.860 119.950 -0.164 0.000 2.065 76 F HA -0.187 4.378 4.527 0.062 0.000 0.298 76 F C 2.354 178.028 175.800 -0.211 0.000 1.112 76 F CA 1.846 59.759 58.000 -0.146 0.000 1.212 76 F CB -0.743 38.200 39.000 -0.095 0.000 0.975 76 F HN 0.036 nan 8.300 nan 0.000 0.476 77 V N 0.361 120.020 119.914 -0.425 0.000 2.407 77 V HA -0.279 3.877 4.120 0.060 0.000 0.248 77 V C 2.744 178.664 176.094 -0.290 0.000 1.055 77 V CA 1.721 63.722 62.300 -0.497 0.000 1.049 77 V CB -1.655 29.815 31.823 -0.587 0.000 0.662 77 V HN 0.464 nan 8.190 nan 0.000 0.455 78 A N -0.376 122.317 122.820 -0.212 0.000 1.933 78 A HA -0.207 4.149 4.320 0.060 0.000 0.218 78 A C 2.243 179.764 177.584 -0.106 0.000 1.175 78 A CA 2.032 53.987 52.037 -0.137 0.000 0.628 78 A CB -0.439 18.496 19.000 -0.108 0.000 0.814 78 A HN 0.505 nan 8.150 nan 0.000 0.444 79 M N -0.680 118.867 119.600 -0.088 0.000 2.065 79 M HA -0.150 4.366 4.480 0.060 0.000 0.259 79 M C 2.159 178.401 176.300 -0.097 0.000 1.069 79 M CA 1.797 57.067 55.300 -0.051 0.000 1.110 79 M CB -0.691 31.924 32.600 0.025 0.000 1.328 79 M HN 0.374 nan 8.290 nan 0.000 0.405 80 I N -0.106 120.350 120.570 -0.190 0.000 2.179 80 I HA -0.252 3.955 4.170 0.060 0.000 0.242 80 I C 2.397 178.408 176.117 -0.177 0.000 1.088 80 I CA 1.465 62.635 61.300 -0.218 0.000 1.357 80 I CB -0.678 37.129 38.000 -0.322 0.000 1.051 80 I HN 0.341 nan 8.210 nan 0.000 0.409 81 T N -0.242 114.227 114.554 -0.142 0.000 2.788 81 T HA -0.156 4.230 4.350 0.060 0.000 0.268 81 T C 1.880 176.562 174.700 -0.031 0.000 1.044 81 T CA 1.911 63.959 62.100 -0.087 0.000 1.139 81 T CB -0.416 68.404 68.868 -0.080 0.000 0.867 81 T HN 0.370 nan 8.240 nan 0.000 0.454 82 T N 2.036 116.569 114.554 -0.036 0.000 2.737 82 T HA 0.011 4.397 4.350 0.060 0.000 0.265 82 T C 2.472 177.208 174.700 0.060 0.000 1.038 82 T CA 1.119 63.229 62.100 0.017 0.000 1.144 82 T CB -0.565 68.299 68.868 -0.006 0.000 0.866 82 T HN 0.444 nan 8.240 nan 0.000 0.434 83 A N 0.341 123.164 122.820 0.005 0.000 1.933 83 A HA -0.143 4.213 4.320 0.060 0.000 0.218 83 A C 2.705 180.306 177.584 0.027 0.000 1.175 83 A CA 1.599 53.643 52.037 0.012 0.000 0.628 83 A CB -1.391 17.588 19.000 -0.035 0.000 0.814 83 A HN 0.623 nan 8.150 nan 0.000 0.444 84 C N -1.251 118.029 119.300 -0.033 0.000 2.446 84 C HA -0.104 4.392 4.460 0.060 0.000 0.277 84 C C 2.632 177.808 174.990 0.309 0.000 1.275 84 C CA 1.276 60.306 59.018 0.020 0.000 1.727 84 C CB -1.339 26.320 27.740 -0.135 0.000 2.010 84 C HN 0.761 nan 8.230 nan 0.000 0.486 85 H N 0.247 119.398 119.070 0.135 0.000 2.387 85 H HA -0.140 4.452 4.556 0.059 0.000 0.299 85 H C 2.045 177.470 175.328 0.161 0.000 1.099 85 H CA 2.249 58.373 56.048 0.127 0.000 1.315 85 H CB -0.196 29.575 29.762 0.015 0.000 1.380 85 H HN 0.614 nan 8.280 nan 0.000 0.513 86 E N -0.312 119.949 120.200 0.100 0.000 2.107 86 E HA -0.110 4.276 4.350 0.060 0.000 0.191 86 E C 0.554 177.160 176.600 0.009 0.000 0.982 86 E CA 0.393 56.808 56.400 0.025 0.000 0.809 86 E CB -0.039 29.701 29.700 0.068 0.000 0.756 86 E HN 0.281 nan 8.360 nan 0.000 0.459 87 F N 0.824 120.740 119.950 -0.057 0.000 2.733 87 F HA 0.223 4.786 4.527 0.060 0.000 0.344 87 F C -0.623 175.038 175.800 -0.230 0.000 1.179 87 F CA -0.302 57.614 58.000 -0.140 0.000 1.316 87 F CB 0.013 38.901 39.000 -0.187 0.000 1.577 87 F HN -0.160 nan 8.300 nan 0.000 0.591 88 F N 0.000 119.928 119.950 -0.036 0.000 2.286 88 F HA 0.000 4.565 4.527 0.063 0.000 0.279 88 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 88 F CB 0.000 38.949 39.000 -0.084 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574