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 3ofr_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N -0.456 119.948 120.400 0.006 0.000 2.763 2 K HA 0.487 4.807 4.320 0.000 0.000 0.207 2 K C 1.597 178.200 176.600 0.004 0.000 1.532 2 K CA 0.919 57.209 56.287 0.005 0.000 1.059 2 K CB -0.152 32.352 32.500 0.006 0.000 1.854 2 K HN 0.157 nan 8.250 nan 0.000 0.497 3 A N 1.545 124.367 122.820 0.004 0.000 1.970 3 A HA -0.060 4.260 4.320 0.000 0.000 0.216 3 A C 1.958 179.544 177.584 0.004 0.000 1.170 3 A CA 1.439 53.479 52.037 0.004 0.000 0.645 3 A CB -0.296 18.706 19.000 0.003 0.000 0.816 3 A HN 0.207 nan 8.150 nan 0.000 0.447 4 K N -0.002 120.401 120.400 0.004 0.000 2.113 4 K HA -0.240 4.080 4.320 0.000 0.000 0.208 4 K C 1.712 178.314 176.600 0.003 0.000 1.047 4 K CA 2.052 58.341 56.287 0.004 0.000 0.928 4 K CB -0.117 32.386 32.500 0.004 0.000 0.716 4 K HN 0.670 nan 8.250 nan 0.000 0.446 5 E N 0.036 120.238 120.200 0.004 0.000 2.127 5 E HA -0.034 4.316 4.350 0.000 0.000 0.191 5 E C 0.034 176.636 176.600 0.003 0.000 0.964 5 E CA -0.331 56.071 56.400 0.003 0.000 0.832 5 E CB 0.076 29.779 29.700 0.004 0.000 0.790 5 E HN 0.042 nan 8.360 nan 0.000 0.465 6 L N 2.056 123.281 121.223 0.003 0.000 2.667 6 L HA -0.083 4.257 4.340 0.000 0.000 0.278 6 L C -0.003 176.869 176.870 0.002 0.000 1.217 6 L CA 0.804 55.645 54.840 0.002 0.000 0.935 6 L CB -0.577 41.484 42.059 0.003 0.000 1.193 6 L HN 0.198 nan 8.230 nan 0.000 0.493 7 R N 3.266 123.767 120.500 0.002 0.000 2.920 7 R HA -0.172 4.168 4.340 0.000 0.000 0.282 7 R C -0.092 176.209 176.300 0.002 0.000 0.954 7 R CA 1.246 57.347 56.100 0.002 0.000 0.659 7 R CB -1.632 28.669 30.300 0.002 0.000 1.559 7 R HN 0.788 nan 8.270 nan 0.000 0.443 8 E N 1.219 121.420 120.200 0.002 0.000 2.703 8 E HA 0.243 4.593 4.350 0.000 0.000 0.214 8 E C -1.200 175.400 176.600 0.001 0.000 0.944 8 E CA 0.305 56.706 56.400 0.002 0.000 1.299 8 E CB 0.456 30.157 29.700 0.002 0.000 1.189 8 E HN 0.434 nan 8.360 nan 0.000 0.597 9 K N -0.866 119.535 120.400 0.001 0.000 4.199 9 K HA -0.075 4.245 4.320 0.000 0.000 0.937 9 K C 0.319 176.920 176.600 0.000 0.000 1.794 9 K CA 0.812 57.100 56.287 0.001 0.000 1.368 9 K CB -1.406 31.095 32.500 0.001 0.000 3.110 9 K HN 0.033 nan 8.250 nan 0.000 0.143 10 S N 1.393 117.093 115.700 0.000 0.000 2.400 10 S HA -0.154 4.316 4.470 0.000 0.000 0.232 10 S C 1.723 176.323 174.600 -0.000 0.000 1.025 10 S CA 1.207 59.407 58.200 -0.000 0.000 0.993 10 S CB -0.056 63.144 63.200 -0.000 0.000 0.808 10 S HN 0.419 nan 8.310 nan 0.000 0.478 11 V N 2.143 122.056 119.914 -0.001 0.000 2.307 11 V HA -0.167 3.953 4.120 0.000 0.000 0.245 11 V C 2.442 178.536 176.094 -0.001 0.000 1.045 11 V CA 1.627 63.926 62.300 -0.001 0.000 1.024 11 V CB -0.664 31.158 31.823 -0.001 0.000 0.651 11 V HN 0.504 nan 8.190 nan 0.000 0.449 12 E N 0.018 120.218 120.200 -0.000 0.000 2.015 12 E HA -0.256 4.094 4.350 0.000 0.000 0.191 12 E C 2.262 178.863 176.600 0.001 0.000 0.991 12 E CA 1.287 57.687 56.400 0.000 0.000 0.802 12 E CB -0.227 29.473 29.700 0.001 0.000 0.759 12 E HN 0.623 nan 8.360 nan 0.000 0.447 13 E N 0.630 120.831 120.200 0.001 0.000 2.147 13 E HA -0.209 4.141 4.350 0.000 0.000 0.199 13 E C 1.951 178.552 176.600 0.001 0.000 1.005 13 E CA 0.546 56.947 56.400 0.001 0.000 0.810 13 E CB 0.041 29.742 29.700 0.001 0.000 0.736 13 E HN 0.089 nan 8.360 nan 0.000 0.460 14 L N 1.134 122.357 121.223 -0.000 0.000 2.450 14 L HA -0.138 4.202 4.340 0.000 0.000 0.224 14 L C 1.302 178.171 176.870 -0.001 0.000 1.149 14 L CA 1.524 56.363 54.840 -0.001 0.000 0.816 14 L CB -0.940 41.117 42.059 -0.002 0.000 0.932 14 L HN 0.227 nan 8.230 nan 0.000 0.449 15 N N -1.887 116.813 118.700 -0.000 0.000 2.349 15 N HA -0.083 4.657 4.740 0.000 0.000 0.180 15 N C 1.472 176.983 175.510 0.002 0.000 1.024 15 N CA 1.142 54.192 53.050 -0.000 0.000 0.869 15 N CB 0.206 38.693 38.487 -0.000 0.000 1.022 15 N HN 0.222 nan 8.380 nan 0.000 0.433 16 T N 1.483 116.038 114.554 0.003 0.000 2.607 16 T HA -0.250 4.100 4.350 0.000 0.000 0.267 16 T C 1.657 176.360 174.700 0.005 0.000 1.049 16 T CA 1.750 63.853 62.100 0.004 0.000 1.162 16 T CB -0.571 68.299 68.868 0.004 0.000 0.863 16 T HN 0.336 nan 8.240 nan 0.000 0.424 17 E N 1.717 121.919 120.200 0.004 0.000 2.094 17 E HA -0.245 4.105 4.350 0.000 0.000 0.232 17 E C 1.991 178.594 176.600 0.004 0.000 1.055 17 E CA 1.531 57.934 56.400 0.004 0.000 0.923 17 E CB -1.053 28.648 29.700 0.002 0.000 0.815 17 E HN 0.282 nan 8.360 nan 0.000 0.502 18 L N -0.452 120.771 121.223 0.001 0.000 2.197 18 L HA -0.169 4.171 4.340 0.000 0.000 0.215 18 L C 2.284 179.156 176.870 0.004 0.000 1.095 18 L CA 1.570 56.409 54.840 -0.001 0.000 0.764 18 L CB -0.724 41.331 42.059 -0.006 0.000 0.897 18 L HN 0.352 nan 8.230 nan 0.000 0.436 19 L N -0.529 120.698 121.223 0.007 0.000 2.068 19 L HA -0.093 4.247 4.340 0.000 0.000 0.204 19 L C 2.202 179.083 176.870 0.019 0.000 1.076 19 L CA 1.517 56.364 54.840 0.012 0.000 0.753 19 L CB -0.948 41.116 42.059 0.009 0.000 0.910 19 L HN 0.300 nan 8.230 nan 0.000 0.439 20 N N -0.498 118.211 118.700 0.015 0.000 2.036 20 N HA -0.254 4.486 4.740 0.000 0.000 0.199 20 N C 1.670 177.197 175.510 0.029 0.000 1.036 20 N CA 1.821 54.881 53.050 0.017 0.000 0.870 20 N CB -0.306 38.189 38.487 0.012 0.000 1.055 20 N HN 0.215 nan 8.380 nan 0.000 0.436 21 L N 0.222 121.463 121.223 0.031 0.000 1.925 21 L HA -0.128 4.212 4.340 0.000 0.000 0.215 21 L C 2.160 179.073 176.870 0.071 0.000 1.082 21 L CA 0.398 55.267 54.840 0.049 0.000 0.764 21 L CB -1.212 40.864 42.059 0.029 0.000 0.887 21 L HN 0.161 nan 8.230 nan 0.000 0.432 22 L N 0.019 121.265 121.223 0.038 0.000 2.131 22 L HA -0.305 4.035 4.340 0.000 0.000 0.247 22 L C 2.692 179.615 176.870 0.090 0.000 1.112 22 L CA 2.010 56.871 54.840 0.035 0.000 0.843 22 L CB -0.878 41.187 42.059 0.010 0.000 0.948 22 L HN 0.259 nan 8.230 nan 0.000 0.444 23 R N -0.031 120.507 120.500 0.064 0.000 2.009 23 R HA -0.098 4.242 4.340 0.000 0.000 0.146 23 R C 1.893 178.238 176.300 0.075 0.000 0.735 23 R CA 1.125 57.266 56.100 0.067 0.000 1.462 23 R CB -1.368 28.954 30.300 0.036 0.000 0.579 23 R HN 0.548 nan 8.270 nan 0.000 0.633 24 E N 1.204 121.429 120.200 0.040 0.000 2.059 24 E HA -0.336 4.014 4.350 0.000 0.000 0.237 24 E C 1.891 178.512 176.600 0.034 0.000 1.023 24 E CA 1.677 58.089 56.400 0.021 0.000 0.918 24 E CB -0.696 29.007 29.700 0.005 0.000 0.824 24 E HN 0.385 nan 8.360 nan 0.000 0.534 25 Q N -0.198 119.628 119.800 0.044 0.000 2.084 25 Q HA -0.257 4.083 4.340 0.000 0.000 0.215 25 Q C 2.192 178.239 176.000 0.080 0.000 1.020 25 Q CA 2.575 58.409 55.803 0.050 0.000 0.887 25 Q CB -0.409 28.365 28.738 0.060 0.000 0.975 25 Q HN 0.340 nan 8.270 nan 0.000 0.413 26 F N 0.434 120.377 119.950 -0.012 0.000 2.060 26 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 26 F C 1.787 177.581 175.800 -0.011 0.000 1.120 26 F CA 2.100 60.094 58.000 -0.010 0.000 1.205 26 F CB -0.310 38.685 39.000 -0.008 0.000 0.986 26 F HN 0.193 nan 8.300 nan 0.000 0.470 27 N N 0.749 119.400 118.700 -0.081 0.000 2.036 27 N HA -0.246 4.494 4.740 0.000 0.000 0.195 27 N C 1.992 177.381 175.510 -0.202 0.000 1.037 27 N CA 1.607 54.541 53.050 -0.193 0.000 0.855 27 N CB -0.386 38.089 38.487 -0.021 0.000 1.033 27 N HN 0.304 nan 8.380 nan 0.000 0.423 28 L N 1.172 122.327 121.223 -0.112 0.000 1.956 28 L HA -0.260 4.080 4.340 0.000 0.000 0.216 28 L C 2.747 179.541 176.870 -0.127 0.000 1.073 28 L CA 1.409 56.189 54.840 -0.099 0.000 0.762 28 L CB -0.544 41.475 42.059 -0.068 0.000 0.889 28 L HN 0.278 nan 8.230 nan 0.000 0.433 29 R N -0.448 119.973 120.500 -0.131 0.000 2.179 29 R HA -0.273 4.067 4.340 0.000 0.000 0.238 29 R C 2.279 178.467 176.300 -0.187 0.000 1.119 29 R CA 2.233 58.252 56.100 -0.135 0.000 0.915 29 R CB -0.415 29.813 30.300 -0.120 0.000 0.870 29 R HN 0.272 nan 8.270 nan 0.000 0.432 30 M N 0.526 119.924 119.600 -0.336 0.000 2.146 30 M HA -0.282 4.198 4.480 0.000 0.000 0.256 30 M C 2.237 178.418 176.300 -0.200 0.000 1.075 30 M CA 1.784 56.879 55.300 -0.342 0.000 1.082 30 M CB -1.027 31.215 32.600 -0.597 0.000 1.355 30 M HN 0.381 nan 8.290 nan 0.000 0.402 31 Q N -0.804 118.894 119.800 -0.171 0.000 2.096 31 Q HA -0.043 4.297 4.340 0.000 0.000 0.197 31 Q C 2.008 177.960 176.000 -0.080 0.000 0.964 31 Q CA 1.424 57.162 55.803 -0.108 0.000 0.838 31 Q CB 0.071 28.754 28.738 -0.092 0.000 0.906 31 Q HN 0.477 nan 8.270 nan 0.000 0.444 32 A N 0.751 123.522 122.820 -0.081 0.000 1.897 32 A HA 0.019 4.340 4.320 0.000 0.000 0.215 32 A C 2.265 179.819 177.584 -0.051 0.000 1.181 32 A CA 1.348 53.351 52.037 -0.057 0.000 0.620 32 A CB -0.853 18.115 19.000 -0.054 0.000 0.821 32 A HN 0.519 nan 8.150 nan 0.000 0.443 33 A N 0.429 123.211 122.820 -0.063 0.000 1.972 33 A HA -0.043 4.277 4.320 0.000 0.000 0.219 33 A C 2.060 179.617 177.584 -0.046 0.000 1.169 33 A CA 1.797 53.803 52.037 -0.051 0.000 0.635 33 A CB -0.886 18.078 19.000 -0.059 0.000 0.810 33 A HN 1.052 nan 8.150 nan 0.000 0.446 34 S N -1.089 114.577 115.700 -0.057 0.000 2.871 34 S HA 0.408 4.878 4.470 0.000 0.000 0.254 34 S C 1.382 175.961 174.600 -0.035 0.000 1.088 34 S CA 0.765 58.937 58.200 -0.047 0.000 1.166 34 S CB -0.933 62.233 63.200 -0.057 0.000 0.826 34 S HN 1.812 nan 8.310 nan 0.000 0.471 35 G N 1.309 110.092 108.800 -0.029 0.000 3.163 35 G HA2 -0.413 3.547 3.960 0.000 0.000 0.227 35 G HA3 -0.413 3.547 3.960 0.000 0.000 0.227 35 G C 0.417 175.304 174.900 -0.021 0.000 1.300 35 G CA 0.720 45.807 45.100 -0.021 0.000 0.867 35 G HN 0.653 nan 8.290 nan 0.000 0.533 36 Q N 0.294 120.080 119.800 -0.025 0.000 2.552 36 Q HA 0.615 4.955 4.340 0.000 0.000 0.191 36 Q C 1.063 177.048 176.000 -0.025 0.000 1.171 36 Q CA 0.178 55.968 55.803 -0.022 0.000 1.183 36 Q CB 0.273 28.996 28.738 -0.025 0.000 2.088 36 Q HN 1.261 nan 8.270 nan 0.000 0.621 37 L N 0.551 121.759 121.223 -0.025 0.000 2.883 37 L HA -0.249 4.091 4.340 0.000 0.000 0.559 37 L C -0.797 176.065 176.870 -0.012 0.000 1.001 37 L CA 0.258 55.082 54.840 -0.027 0.000 1.291 37 L CB -0.144 41.890 42.059 -0.041 0.000 1.557 37 L HN 0.878 nan 8.230 nan 0.000 0.761 38 Q N 2.790 122.590 119.800 -0.000 0.000 2.387 38 Q HA 0.123 4.463 4.340 0.000 0.000 0.212 38 Q C 0.712 176.739 176.000 0.044 0.000 0.925 38 Q CA 1.767 57.581 55.803 0.018 0.000 0.901 38 Q CB 0.103 28.853 28.738 0.020 0.000 1.020 38 Q HN 0.794 nan 8.270 nan 0.000 0.545 39 Q N 1.176 121.009 119.800 0.056 0.000 3.027 39 Q HA 0.254 4.594 4.340 0.000 0.000 0.260 39 Q C 0.364 176.382 176.000 0.030 0.000 1.379 39 Q CA 0.318 56.209 55.803 0.146 0.000 1.038 39 Q CB 0.356 29.229 28.738 0.224 0.000 1.578 39 Q HN 0.227 nan 8.270 nan 0.000 0.571 40 S N 1.656 117.390 115.700 0.056 0.000 2.399 40 S HA -0.374 4.096 4.470 0.000 0.000 0.235 40 S C 1.666 176.263 174.600 -0.004 0.000 1.063 40 S CA 2.058 60.268 58.200 0.016 0.000 1.070 40 S CB -1.108 62.116 63.200 0.039 0.000 0.904 40 S HN 0.949 nan 8.310 nan 0.000 0.456 41 H N 0.689 119.756 119.070 -0.006 0.000 2.518 41 H HA 0.029 4.585 4.556 0.000 0.000 0.294 41 H C 1.729 177.055 175.328 -0.003 0.000 1.083 41 H CA 1.083 57.128 56.048 -0.004 0.000 1.264 41 H CB -0.391 29.369 29.762 -0.003 0.000 1.370 41 H HN 0.264 nan 8.280 nan 0.000 0.560 42 L N 0.756 121.657 121.223 -0.538 0.000 1.994 42 L HA -0.118 4.223 4.340 0.000 0.000 0.208 42 L C 2.497 179.271 176.870 -0.161 0.000 1.071 42 L CA 1.438 56.045 54.840 -0.388 0.000 0.745 42 L CB -1.079 40.786 42.059 -0.323 0.000 0.892 42 L HN 0.411 nan 8.230 nan 0.000 0.431 43 L N -0.687 120.471 121.223 -0.108 0.000 2.021 43 L HA -0.318 4.022 4.340 0.000 0.000 0.215 43 L C 2.534 179.383 176.870 -0.034 0.000 1.074 43 L CA 1.768 56.574 54.840 -0.056 0.000 0.760 43 L CB -0.798 41.237 42.059 -0.040 0.000 0.889 43 L HN 0.244 nan 8.230 nan 0.000 0.433 44 K N 0.802 121.189 120.400 -0.022 0.000 1.971 44 K HA -0.192 4.128 4.320 0.000 0.000 0.221 44 K C 1.097 177.696 176.600 -0.001 0.000 1.050 44 K CA 1.391 57.678 56.287 -0.000 0.000 0.967 44 K CB -0.510 32.003 32.500 0.022 0.000 0.733 44 K HN 0.437 nan 8.250 nan 0.000 0.445 45 Q N -0.212 119.587 119.800 -0.000 0.000 2.584 45 Q HA 0.095 4.435 4.340 0.000 0.000 0.235 45 Q C 0.776 176.767 176.000 -0.015 0.000 1.079 45 Q CA 0.435 56.238 55.803 -0.001 0.000 0.977 45 Q CB 0.848 29.590 28.738 0.007 0.000 1.293 45 Q HN 0.160 nan 8.270 nan 0.000 0.553 46 V N -1.397 118.511 119.914 -0.009 0.000 0.597 46 V HA -0.447 3.673 4.120 0.000 0.000 0.092 46 V C 2.138 178.231 176.094 -0.001 0.000 1.770 46 V CA 1.987 64.282 62.300 -0.009 0.000 3.378 46 V CB -1.617 30.194 31.823 -0.020 0.000 0.663 46 V HN 1.026 nan 8.190 nan 0.000 0.683 47 R N 0.200 120.699 120.500 -0.003 0.000 2.134 47 R HA -0.229 4.111 4.340 0.000 0.000 0.248 47 R C 2.273 178.576 176.300 0.005 0.000 1.143 47 R CA 2.696 58.797 56.100 0.003 0.000 0.957 47 R CB -0.276 30.024 30.300 0.001 0.000 0.867 47 R HN 0.712 nan 8.270 nan 0.000 0.441 48 R N -0.494 120.009 120.500 0.004 0.000 2.127 48 R HA -0.022 4.318 4.340 0.000 0.000 0.217 48 R C 1.843 178.147 176.300 0.006 0.000 1.074 48 R CA 0.752 56.855 56.100 0.006 0.000 0.991 48 R CB -0.221 30.084 30.300 0.008 0.000 0.895 48 R HN 0.254 nan 8.270 nan 0.000 0.450 49 D N 0.863 121.266 120.400 0.005 0.000 2.116 49 D HA -0.141 4.499 4.640 0.000 0.000 0.193 49 D C 2.010 178.313 176.300 0.006 0.000 0.998 49 D CA 1.081 55.084 54.000 0.005 0.000 0.836 49 D CB -0.180 40.622 40.800 0.004 0.000 0.951 49 D HN -0.074 nan 8.370 nan 0.000 0.449 50 V N 1.596 121.514 119.914 0.006 0.000 2.231 50 V HA -0.320 3.800 4.120 0.000 0.000 0.248 50 V C 2.588 178.685 176.094 0.006 0.000 1.054 50 V CA 2.191 64.495 62.300 0.007 0.000 1.015 50 V CB -0.937 30.891 31.823 0.009 0.000 0.638 50 V HN 0.233 nan 8.190 nan 0.000 0.444 51 A N -0.796 122.028 122.820 0.006 0.000 1.997 51 A HA -0.314 4.006 4.320 0.000 0.000 0.221 51 A C 2.338 179.925 177.584 0.005 0.000 1.172 51 A CA 2.339 54.379 52.037 0.006 0.000 0.645 51 A CB -0.577 18.427 19.000 0.006 0.000 0.813 51 A HN 0.552 nan 8.150 nan 0.000 0.454 52 R N -1.068 119.435 120.500 0.005 0.000 2.057 52 R HA -0.039 4.301 4.340 0.000 0.000 0.229 52 R C 2.145 178.447 176.300 0.004 0.000 1.136 52 R CA 1.377 57.480 56.100 0.005 0.000 0.952 52 R CB -0.543 29.760 30.300 0.005 0.000 0.848 52 R HN 0.373 nan 8.270 nan 0.000 0.430 53 V N 1.927 121.843 119.914 0.004 0.000 2.252 53 V HA -0.334 3.786 4.120 0.000 0.000 0.249 53 V C 2.108 178.204 176.094 0.003 0.000 1.056 53 V CA 1.948 64.250 62.300 0.004 0.000 1.022 53 V CB -0.424 31.401 31.823 0.004 0.000 0.641 53 V HN 0.373 nan 8.190 nan 0.000 0.445 54 K N -0.781 119.621 120.400 0.003 0.000 2.148 54 K HA -0.125 4.195 4.320 0.000 0.000 0.204 54 K C 2.237 178.838 176.600 0.003 0.000 1.050 54 K CA 1.650 57.939 56.287 0.003 0.000 0.942 54 K CB -0.423 32.078 32.500 0.003 0.000 0.724 54 K HN 0.434 nan 8.250 nan 0.000 0.446 55 T N 1.508 116.064 114.554 0.003 0.000 2.737 55 T HA -0.060 4.290 4.350 0.000 0.000 0.265 55 T C 0.708 175.409 174.700 0.003 0.000 1.038 55 T CA 0.639 62.740 62.100 0.003 0.000 1.144 55 T CB -0.071 68.799 68.868 0.003 0.000 0.866 55 T HN -0.095 nan 8.240 nan 0.000 0.434 56 L N 1.464 122.689 121.223 0.003 0.000 2.479 56 L HA 0.208 4.548 4.340 0.000 0.000 0.270 56 L C 1.101 177.973 176.870 0.002 0.000 1.236 56 L CA 0.655 55.496 54.840 0.002 0.000 0.823 56 L CB 0.329 42.390 42.059 0.002 0.000 1.098 56 L HN 0.368 nan 8.230 nan 0.000 0.500 57 L N 0.926 122.150 121.223 0.001 0.000 2.560 57 L HA -0.356 3.984 4.340 0.000 0.000 0.431 57 L C 1.150 178.021 176.870 0.001 0.000 1.606 57 L CA 2.038 56.879 54.840 0.001 0.000 3.191 57 L CB -1.403 40.656 42.059 0.001 0.000 1.253 57 L HN 0.789 nan 8.230 nan 0.000 0.811 58 N N 1.109 119.809 118.700 0.001 0.000 2.571 58 N HA -0.053 4.687 4.740 0.000 0.000 0.189 58 N C 1.308 176.819 175.510 0.001 0.000 1.154 58 N CA 1.338 54.389 53.050 0.001 0.000 0.907 58 N CB -0.052 38.436 38.487 0.001 0.000 0.977 58 N HN 0.912 nan 8.380 nan 0.000 0.449 59 E N -1.953 118.248 120.200 0.001 0.000 2.508 59 E HA 0.138 4.488 4.350 0.000 0.000 0.217 59 E C 1.596 178.197 176.600 0.001 0.000 0.896 59 E CA -0.042 56.359 56.400 0.001 0.000 1.118 59 E CB -0.057 29.643 29.700 0.002 0.000 1.133 59 E HN 0.110 nan 8.360 nan 0.000 0.526 60 K N 1.000 121.401 120.400 0.001 0.000 2.067 60 K HA 0.268 4.588 4.320 0.000 0.000 0.203 60 K C 0.680 177.281 176.600 0.001 0.000 1.048 60 K CA 0.889 57.176 56.287 0.001 0.000 0.954 60 K CB 0.044 32.544 32.500 0.001 0.000 0.737 60 K HN 0.188 nan 8.250 nan 0.000 0.444 61 A N -0.378 122.442 122.820 0.000 0.000 2.286 61 A HA 0.490 4.810 4.320 0.000 0.000 0.286 61 A C 0.901 178.485 177.584 0.000 0.000 1.097 61 A CA 0.006 52.043 52.037 0.000 0.000 0.821 61 A CB 0.024 19.024 19.000 -0.000 0.000 1.076 61 A HN 0.594 nan 8.150 nan 0.000 0.490 62 G N -1.231 107.569 108.800 0.000 0.000 2.216 62 G HA2 0.136 4.096 3.960 0.000 0.000 0.269 62 G HA3 0.136 4.096 3.960 0.000 0.000 0.269 62 G C 0.501 175.401 174.900 0.000 0.000 0.981 62 G CA 1.415 46.516 45.100 0.000 0.000 0.658 62 G HN 2.290 nan 8.290 nan 0.000 0.539 63 A N 0.000 122.820 122.820 0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486