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 2nzc_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKRFYILTIV VEDREKAYRQ VNELLHNFSE DILLRVGYPV REENXAIIFL DATA SEQUENCE VLKTDNDTIG ALSGKLGQIS GVRVKTVPLK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.611 176.600 0.019 0.000 1.382 2 E CA 0.000 56.408 56.400 0.014 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 K N 1.831 122.227 120.400 -0.006 0.000 2.144 3 K HA 0.658 4.979 4.320 0.003 0.000 0.270 3 K C 0.095 176.654 176.600 -0.069 0.000 1.005 3 K CA -0.624 55.647 56.287 -0.027 0.000 0.932 3 K CB 1.241 33.692 32.500 -0.082 0.000 1.021 3 K HN 0.555 nan 8.250 nan 0.000 0.462 4 R N 0.587 121.034 120.500 -0.089 0.000 2.831 4 R HA 0.413 4.755 4.340 0.003 0.000 0.266 4 R C -1.317 174.784 176.300 -0.332 0.000 1.051 4 R CA -0.899 55.090 56.100 -0.185 0.000 0.943 4 R CB 0.577 30.774 30.300 -0.172 0.000 1.228 4 R HN 0.254 nan 8.270 nan 0.000 0.467 5 F N 0.630 120.427 119.950 -0.256 0.000 2.394 5 F HA 0.446 4.975 4.527 0.003 0.000 0.340 5 F C -0.466 175.089 175.800 -0.409 0.000 1.105 5 F CA -0.037 57.847 58.000 -0.193 0.000 1.124 5 F CB 0.936 39.873 39.000 -0.105 0.000 1.145 5 F HN 0.291 nan 8.300 nan 0.000 0.505 6 Y N 2.403 122.806 120.300 0.171 0.000 2.536 6 Y HA 0.643 5.195 4.550 0.003 0.000 0.347 6 Y C -0.509 175.455 175.900 0.106 0.000 1.000 6 Y CA -1.114 57.048 58.100 0.105 0.000 1.051 6 Y CB 1.753 40.242 38.460 0.048 0.000 1.259 6 Y HN 0.291 nan 8.280 nan 0.000 0.468 7 I N 3.450 124.168 120.570 0.247 0.000 2.378 7 I HA 0.402 4.574 4.170 0.003 0.000 0.291 7 I C -1.078 175.138 176.117 0.165 0.000 0.992 7 I CA -0.463 60.944 61.300 0.177 0.000 1.154 7 I CB 1.522 39.595 38.000 0.122 0.000 1.315 7 I HN 0.356 nan 8.210 nan 0.000 0.448 8 L N 5.595 126.905 121.223 0.144 0.000 2.341 8 L HA 0.577 4.919 4.340 0.003 0.000 0.278 8 L C -0.734 176.208 176.870 0.120 0.000 1.005 8 L CA -0.192 54.706 54.840 0.097 0.000 0.818 8 L CB 1.988 44.073 42.059 0.043 0.000 1.259 8 L HN 0.553 nan 8.230 nan 0.000 0.418 9 T N 5.253 119.862 114.554 0.091 0.000 2.792 9 T HA 0.590 4.942 4.350 0.003 0.000 0.280 9 T C -0.344 174.339 174.700 -0.029 0.000 0.990 9 T CA -0.245 61.885 62.100 0.049 0.000 0.960 9 T CB 1.085 70.016 68.868 0.105 0.000 0.939 9 T HN 0.278 nan 8.240 nan 0.000 0.439 10 I N 2.741 123.256 120.570 -0.093 0.000 2.433 10 I HA 0.526 4.698 4.170 0.003 0.000 0.292 10 I C -0.606 175.452 176.117 -0.098 0.000 1.001 10 I CA -1.166 60.090 61.300 -0.074 0.000 1.119 10 I CB 2.015 39.980 38.000 -0.060 0.000 1.289 10 I HN 0.241 nan 8.210 nan 0.000 0.438 11 V N 6.906 126.788 119.914 -0.052 0.000 2.378 11 V HA 0.401 4.523 4.120 0.003 0.000 0.288 11 V C -0.191 175.906 176.094 0.005 0.000 1.016 11 V CA -0.624 61.655 62.300 -0.034 0.000 0.840 11 V CB 1.929 33.738 31.823 -0.023 0.000 0.994 11 V HN 0.420 nan 8.190 nan 0.000 0.431 12 V N 3.976 123.914 119.914 0.041 0.000 2.448 12 V HA 0.425 4.547 4.120 0.003 0.000 0.295 12 V C 0.096 176.249 176.094 0.098 0.000 1.025 12 V CA -0.916 61.443 62.300 0.098 0.000 0.859 12 V CB 1.725 33.683 31.823 0.224 0.000 0.988 12 V HN 0.869 nan 8.190 nan 0.000 0.431 13 E N 2.104 122.322 120.200 0.031 0.000 2.360 13 E HA 0.081 4.433 4.350 0.003 0.000 0.269 13 E C -0.491 176.035 176.600 -0.124 0.000 1.022 13 E CA -0.266 56.121 56.400 -0.022 0.000 0.887 13 E CB 0.736 30.413 29.700 -0.038 0.000 0.990 13 E HN 0.682 nan 8.360 nan 0.000 0.426 14 D N 3.781 124.087 120.400 -0.157 0.000 2.489 14 D HA -0.009 4.632 4.640 0.003 0.000 0.237 14 D C -0.835 175.207 176.300 -0.429 0.000 1.212 14 D CA 0.159 53.922 54.000 -0.396 0.000 1.058 14 D CB -0.044 40.670 40.800 -0.144 0.000 1.098 14 D HN 0.230 nan 8.370 nan 0.000 0.509 15 R N 1.863 122.027 120.500 -0.562 0.000 2.628 15 R HA 0.430 4.771 4.340 0.003 0.000 0.288 15 R C 1.222 177.279 176.300 -0.406 0.000 0.980 15 R CA -0.530 55.357 56.100 -0.355 0.000 0.891 15 R CB 1.122 31.301 30.300 -0.201 0.000 1.188 15 R HN 0.212 nan 8.270 nan 0.000 0.450 16 E N 2.812 122.866 120.200 -0.243 0.000 2.065 16 E HA -0.278 4.074 4.350 0.003 0.000 0.201 16 E C 1.659 178.218 176.600 -0.068 0.000 1.016 16 E CA 1.861 58.181 56.400 -0.133 0.000 0.818 16 E CB -0.318 29.343 29.700 -0.064 0.000 0.749 16 E HN 0.557 nan 8.360 nan 0.000 0.453 17 K N -0.169 120.193 120.400 -0.064 0.000 2.009 17 K HA -0.053 4.269 4.320 0.003 0.000 0.210 17 K C 2.542 179.140 176.600 -0.004 0.000 1.049 17 K CA 1.442 57.714 56.287 -0.025 0.000 0.929 17 K CB -0.584 31.898 32.500 -0.030 0.000 0.714 17 K HN 0.389 nan 8.250 nan 0.000 0.440 18 A N 0.654 123.453 122.820 -0.036 0.000 1.908 18 A HA -0.199 4.123 4.320 0.003 0.000 0.218 18 A C 2.102 179.768 177.584 0.137 0.000 1.181 18 A CA 1.482 53.528 52.037 0.014 0.000 0.627 18 A CB -0.804 18.178 19.000 -0.030 0.000 0.818 18 A HN 0.344 nan 8.150 nan 0.000 0.445 19 Y N -0.147 120.147 120.300 -0.009 0.000 2.145 19 Y HA -0.181 4.371 4.550 0.003 0.000 0.286 19 Y C 2.567 178.466 175.900 -0.002 0.000 1.145 19 Y CA 1.200 59.295 58.100 -0.008 0.000 1.148 19 Y CB -1.028 37.425 38.460 -0.011 0.000 0.981 19 Y HN 0.494 nan 8.280 nan 0.000 0.507 20 R N 0.595 121.196 120.500 0.169 0.000 2.094 20 R HA -0.228 4.113 4.340 0.003 0.000 0.239 20 R C 2.025 178.367 176.300 0.070 0.000 1.137 20 R CA 2.232 58.386 56.100 0.089 0.000 0.943 20 R CB -0.364 29.969 30.300 0.055 0.000 0.850 20 R HN 0.420 nan 8.270 nan 0.000 0.433 21 Q N -0.068 119.772 119.800 0.068 0.000 2.084 21 Q HA -0.120 4.221 4.340 0.003 0.000 0.202 21 Q C 2.289 178.330 176.000 0.067 0.000 0.978 21 Q CA 1.768 57.606 55.803 0.058 0.000 0.844 21 Q CB -0.012 28.753 28.738 0.045 0.000 0.898 21 Q HN 0.251 nan 8.270 nan 0.000 0.426 22 V N 1.881 121.840 119.914 0.076 0.000 2.295 22 V HA -0.268 3.854 4.120 0.003 0.000 0.246 22 V C 1.852 177.985 176.094 0.065 0.000 1.049 22 V CA 1.828 64.166 62.300 0.064 0.000 1.024 22 V CB -0.593 31.269 31.823 0.065 0.000 0.648 22 V HN 0.383 nan 8.190 nan 0.000 0.447 23 N N 0.028 118.765 118.700 0.062 0.000 2.120 23 N HA -0.193 4.548 4.740 0.003 0.000 0.188 23 N C 1.905 177.471 175.510 0.092 0.000 1.024 23 N CA 1.700 54.785 53.050 0.058 0.000 0.852 23 N CB -0.330 38.176 38.487 0.032 0.000 1.003 23 N HN 0.662 nan 8.380 nan 0.000 0.424 24 E N 1.134 121.382 120.200 0.080 0.000 2.058 24 E HA -0.071 4.281 4.350 0.003 0.000 0.194 24 E C 2.070 178.771 176.600 0.167 0.000 0.997 24 E CA 0.893 57.352 56.400 0.098 0.000 0.801 24 E CB -0.413 29.326 29.700 0.065 0.000 0.746 24 E HN 0.283 nan 8.360 nan 0.000 0.450 25 L N 0.002 121.317 121.223 0.155 0.000 2.017 25 L HA -0.169 4.173 4.340 0.003 0.000 0.208 25 L C 2.569 179.611 176.870 0.287 0.000 1.073 25 L CA 1.248 56.221 54.840 0.222 0.000 0.745 25 L CB -0.383 41.756 42.059 0.134 0.000 0.894 25 L HN 0.297 nan 8.230 nan 0.000 0.432 26 L N -1.396 119.938 121.223 0.185 0.000 2.141 26 L HA -0.257 4.085 4.340 0.003 0.000 0.209 26 L C 2.651 179.638 176.870 0.194 0.000 1.094 26 L CA 0.936 55.878 54.840 0.170 0.000 0.763 26 L CB -0.879 41.238 42.059 0.097 0.000 0.908 26 L HN 0.424 nan 8.230 nan 0.000 0.437 27 H N 1.043 120.168 119.070 0.092 0.000 2.319 27 H HA -0.172 4.386 4.556 0.003 0.000 0.299 27 H C 1.810 177.168 175.328 0.049 0.000 1.092 27 H CA 1.959 58.043 56.048 0.060 0.000 1.302 27 H CB 0.235 30.019 29.762 0.037 0.000 1.373 27 H HN 0.347 nan 8.280 nan 0.000 0.497 28 N N 0.258 119.013 118.700 0.093 0.000 2.289 28 N HA -0.122 4.620 4.740 0.003 0.000 0.184 28 N C 0.932 176.266 175.510 -0.293 0.000 1.016 28 N CA 0.853 53.839 53.050 -0.107 0.000 0.872 28 N CB -0.364 38.081 38.487 -0.071 0.000 0.973 28 N HN 0.308 nan 8.380 nan 0.000 0.433 29 F N 0.136 120.053 119.950 -0.054 0.000 2.647 29 F HA 0.179 4.707 4.527 0.003 0.000 0.300 29 F C 1.839 177.604 175.800 -0.057 0.000 1.106 29 F CA -0.364 57.607 58.000 -0.049 0.000 1.313 29 F CB -0.016 38.968 39.000 -0.028 0.000 1.007 29 F HN -0.043 nan 8.300 nan 0.000 0.536 30 S N -0.182 115.525 115.700 0.011 0.000 2.423 30 S HA -0.249 4.223 4.470 0.003 0.000 0.231 30 S C 1.839 176.438 174.600 -0.001 0.000 1.014 30 S CA 1.261 59.462 58.200 0.001 0.000 0.965 30 S CB -0.628 62.528 63.200 -0.073 0.000 0.785 30 S HN 0.695 nan 8.310 nan 0.000 0.495 31 E N 1.572 121.755 120.200 -0.029 0.000 2.265 31 E HA -0.185 4.167 4.350 0.003 0.000 0.196 31 E C 0.824 177.428 176.600 0.006 0.000 0.996 31 E CA 1.389 57.775 56.400 -0.023 0.000 0.832 31 E CB -0.337 29.334 29.700 -0.047 0.000 0.756 31 E HN 0.575 nan 8.360 nan 0.000 0.491 32 D N 0.522 120.945 120.400 0.039 0.000 2.360 32 D HA 0.157 4.798 4.640 0.003 0.000 0.210 32 D C 0.386 176.716 176.300 0.051 0.000 1.047 32 D CA 0.110 54.137 54.000 0.044 0.000 0.854 32 D CB 0.586 41.435 40.800 0.082 0.000 0.936 32 D HN 0.271 nan 8.370 nan 0.000 0.514 33 I N 1.580 122.185 120.570 0.059 0.000 2.342 33 I HA 0.116 4.287 4.170 0.003 0.000 0.291 33 I C 1.314 177.470 176.117 0.065 0.000 1.010 33 I CA -0.293 61.049 61.300 0.069 0.000 1.308 33 I CB 1.876 39.919 38.000 0.071 0.000 1.400 33 I HN -0.265 nan 8.210 nan 0.000 0.488 34 L N 6.416 127.689 121.223 0.083 0.000 2.515 34 L HA 0.312 4.654 4.340 0.003 0.000 0.223 34 L C -0.200 176.721 176.870 0.084 0.000 1.079 34 L CA 0.339 55.233 54.840 0.090 0.000 0.857 34 L CB 0.436 42.577 42.059 0.136 0.000 1.050 34 L HN 0.454 nan 8.230 nan 0.000 0.476 35 L N -0.390 120.885 121.223 0.087 0.000 2.545 35 L HA 0.491 4.833 4.340 0.003 0.000 0.258 35 L C -1.170 175.753 176.870 0.089 0.000 0.942 35 L CA -0.372 54.516 54.840 0.079 0.000 0.855 35 L CB 1.946 44.050 42.059 0.075 0.000 1.374 35 L HN -0.016 nan 8.230 nan 0.000 0.411 36 R N 3.566 124.117 120.500 0.084 0.000 2.533 36 R HA 0.850 5.192 4.340 0.003 0.000 0.288 36 R C -2.176 174.186 176.300 0.103 0.000 1.039 36 R CA -0.580 55.575 56.100 0.093 0.000 0.909 36 R CB 2.082 32.424 30.300 0.069 0.000 1.195 36 R HN 0.510 nan 8.270 nan 0.000 0.438 37 V N 3.013 123.017 119.914 0.150 0.000 2.531 37 V HA 0.639 4.761 4.120 0.003 0.000 0.301 37 V C 0.094 176.275 176.094 0.145 0.000 1.034 37 V CA -0.690 61.717 62.300 0.178 0.000 0.865 37 V CB 1.852 33.847 31.823 0.287 0.000 0.995 37 V HN 0.911 nan 8.190 nan 0.000 0.424 38 G N 2.945 111.804 108.800 0.099 0.000 2.478 38 G HA2 0.571 4.533 3.960 0.003 0.000 0.317 38 G HA3 0.571 4.533 3.960 0.003 0.000 0.317 38 G C -1.704 173.267 174.900 0.117 0.000 1.259 38 G CA -0.436 44.689 45.100 0.042 0.000 0.933 38 G HN 0.657 nan 8.290 nan 0.000 0.478 39 Y N 4.298 124.571 120.300 -0.046 0.000 2.402 39 Y HA 0.502 5.053 4.550 0.002 0.000 0.325 39 Y C -2.536 173.344 175.900 -0.033 0.000 1.009 39 Y CA -2.457 55.635 58.100 -0.013 0.000 1.278 39 Y CB 2.360 40.843 38.460 0.038 0.000 1.105 39 Y HN 0.384 nan 8.280 nan 0.000 0.476 40 P HA 0.145 nan 4.420 nan 0.000 0.271 40 P C -0.929 176.079 177.300 -0.486 0.000 1.216 40 P CA -0.046 62.869 63.100 -0.308 0.000 0.776 40 P CB 1.205 32.780 31.700 -0.208 0.000 0.881 41 V N 4.848 124.632 119.914 -0.216 0.000 2.225 41 V HA 0.208 4.330 4.120 0.003 0.000 0.264 41 V C 1.530 177.583 176.094 -0.069 0.000 1.067 41 V CA -0.276 61.941 62.300 -0.138 0.000 0.903 41 V CB 0.056 31.877 31.823 -0.004 0.000 1.136 41 V HN 0.523 nan 8.190 nan 0.000 0.456 42 R N 1.207 121.657 120.500 -0.084 0.000 2.120 42 R HA -0.192 4.150 4.340 0.003 0.000 0.234 42 R C 2.016 178.303 176.300 -0.022 0.000 1.123 42 R CA 1.583 57.659 56.100 -0.040 0.000 0.975 42 R CB 0.171 30.447 30.300 -0.041 0.000 0.866 42 R HN 0.743 nan 8.270 nan 0.000 0.446 43 E N 1.011 121.200 120.200 -0.019 0.000 2.130 43 E HA -0.203 4.149 4.350 0.003 0.000 0.196 43 E C 0.810 177.410 176.600 0.000 0.000 0.998 43 E CA 1.247 57.645 56.400 -0.004 0.000 0.806 43 E CB 0.261 29.965 29.700 0.006 0.000 0.738 43 E HN 0.202 nan 8.360 nan 0.000 0.459 44 E N 0.585 120.786 120.200 0.001 0.000 2.501 44 E HA 0.118 4.470 4.350 0.003 0.000 0.200 44 E C -0.081 176.519 176.600 0.000 0.000 1.016 44 E CA -0.304 56.099 56.400 0.005 0.000 0.921 44 E CB 0.030 29.740 29.700 0.016 0.000 1.034 44 E HN 0.215 nan 8.360 nan 0.000 0.468 48 I N 1.384 121.923 120.570 -0.052 0.000 2.474 48 I HA 0.561 4.732 4.170 0.003 0.000 0.294 48 I C -0.742 175.223 176.117 -0.254 0.000 1.005 48 I CA -0.579 60.614 61.300 -0.179 0.000 1.113 48 I CB 1.826 39.698 38.000 -0.214 0.000 1.289 48 I HN 0.509 nan 8.210 nan 0.000 0.436 49 I N 5.650 126.024 120.570 -0.326 0.000 2.447 49 I HA 0.370 4.542 4.170 0.003 0.000 0.287 49 I C -1.113 174.824 176.117 -0.302 0.000 1.023 49 I CA -0.445 60.712 61.300 -0.238 0.000 1.083 49 I CB 1.500 39.435 38.000 -0.108 0.000 1.245 49 I HN 0.288 nan 8.210 nan 0.000 0.434 50 F N 6.453 126.421 119.950 0.030 0.000 2.443 50 F HA 0.645 5.174 4.527 0.002 0.000 0.335 50 F C -0.084 175.733 175.800 0.029 0.000 1.104 50 F CA -0.581 57.434 58.000 0.026 0.000 1.013 50 F CB 1.307 40.318 39.000 0.019 0.000 1.136 50 F HN 0.121 nan 8.300 nan 0.000 0.470 51 L N 3.267 124.625 121.223 0.224 0.000 2.370 51 L HA 0.769 5.111 4.340 0.003 0.000 0.266 51 L C -1.091 175.870 176.870 0.150 0.000 1.002 51 L CA -1.149 53.780 54.840 0.149 0.000 0.818 51 L CB 2.337 44.453 42.059 0.095 0.000 1.325 51 L HN 0.227 nan 8.230 nan 0.000 0.418 52 V N 3.230 123.226 119.914 0.138 0.000 2.495 52 V HA 0.558 4.680 4.120 0.003 0.000 0.298 52 V C -0.428 175.763 176.094 0.162 0.000 1.031 52 V CA -0.447 61.951 62.300 0.163 0.000 0.871 52 V CB 1.971 33.891 31.823 0.161 0.000 0.988 52 V HN 0.426 nan 8.190 nan 0.000 0.432 53 L N 3.835 125.170 121.223 0.186 0.000 2.354 53 L HA 0.657 4.999 4.340 0.003 0.000 0.264 53 L C -0.355 176.561 176.870 0.077 0.000 1.008 53 L CA -0.523 54.396 54.840 0.131 0.000 0.819 53 L CB 1.926 44.057 42.059 0.121 0.000 1.339 53 L HN 0.546 nan 8.230 nan 0.000 0.420 54 K N 0.760 121.112 120.400 -0.081 0.000 2.483 54 K HA 0.730 5.052 4.320 0.003 0.000 0.256 54 K C -1.001 175.531 176.600 -0.113 0.000 0.961 54 K CA -0.118 55.970 56.287 -0.332 0.000 0.873 54 K CB 1.402 33.492 32.500 -0.684 0.000 1.107 54 K HN 0.728 nan 8.250 nan 0.000 0.432 55 T N 1.439 116.005 114.554 0.021 0.000 2.653 55 T HA 0.224 4.575 4.350 0.003 0.000 0.306 55 T C -1.854 172.929 174.700 0.139 0.000 1.426 55 T CA -0.597 61.539 62.100 0.060 0.000 1.008 55 T CB 0.879 69.781 68.868 0.057 0.000 1.692 55 T HN 0.751 nan 8.240 nan 0.000 0.483 56 D N 0.482 120.934 120.400 0.088 0.000 2.494 56 D HA 0.445 5.087 4.640 0.003 0.000 0.259 56 D C 0.940 177.275 176.300 0.058 0.000 1.109 56 D CA -0.528 53.533 54.000 0.101 0.000 1.040 56 D CB 0.121 40.953 40.800 0.053 0.000 1.175 56 D HN 0.358 nan 8.370 nan 0.000 0.584 57 N N 0.042 118.782 118.700 0.066 0.000 2.043 57 N HA -0.153 4.589 4.740 0.003 0.000 0.193 57 N C 0.970 176.457 175.510 -0.039 0.000 1.037 57 N CA 1.289 54.345 53.050 0.010 0.000 0.851 57 N CB -0.465 38.046 38.487 0.041 0.000 1.027 57 N HN 0.469 nan 8.380 nan 0.000 0.422 58 D N -0.024 120.373 120.400 -0.004 0.000 2.133 58 D HA -0.121 4.521 4.640 0.003 0.000 0.192 58 D C 1.733 178.036 176.300 0.005 0.000 1.001 58 D CA 1.442 55.445 54.000 0.004 0.000 0.844 58 D CB -0.570 40.243 40.800 0.022 0.000 0.944 58 D HN 0.296 nan 8.370 nan 0.000 0.447 59 T N 0.624 115.186 114.554 0.013 0.000 2.770 59 T HA -0.071 4.280 4.350 0.003 0.000 0.263 59 T C 2.034 176.689 174.700 -0.075 0.000 1.039 59 T CA 0.239 62.382 62.100 0.072 0.000 1.142 59 T CB -0.170 68.763 68.868 0.107 0.000 0.868 59 T HN 0.030 nan 8.240 nan 0.000 0.435 60 I N 1.721 122.163 120.570 -0.214 0.000 2.394 60 I HA 0.035 4.207 4.170 0.003 0.000 0.251 60 I C 2.402 178.338 176.117 -0.302 0.000 1.136 60 I CA 0.935 62.001 61.300 -0.390 0.000 1.425 60 I CB -0.771 36.709 38.000 -0.866 0.000 1.079 60 I HN 0.251 nan 8.210 nan 0.000 0.425 61 G N -0.142 108.534 108.800 -0.208 0.000 2.421 61 G HA2 -0.243 3.718 3.960 0.003 0.000 0.216 61 G HA3 -0.243 3.718 3.960 0.003 0.000 0.216 61 G C 1.758 176.590 174.900 -0.112 0.000 1.171 61 G CA 0.750 45.770 45.100 -0.133 0.000 0.775 61 G HN 0.561 nan 8.290 nan 0.000 0.543 62 A N 0.415 123.185 122.820 -0.083 0.000 1.877 62 A HA 0.063 4.385 4.320 0.003 0.000 0.216 62 A C 2.378 179.845 177.584 -0.195 0.000 1.186 62 A CA 1.756 53.766 52.037 -0.044 0.000 0.620 62 A CB -0.512 18.559 19.000 0.118 0.000 0.822 62 A HN 0.469 nan 8.150 nan 0.000 0.443 63 L N -0.051 120.887 121.223 -0.475 0.000 1.994 63 L HA -0.097 4.245 4.340 0.003 0.000 0.208 63 L C 2.522 179.166 176.870 -0.376 0.000 1.071 63 L CA 2.693 57.069 54.840 -0.773 0.000 0.745 63 L CB -0.730 40.658 42.059 -1.119 0.000 0.892 63 L HN 0.285 nan 8.230 nan 0.000 0.431 64 S N 0.021 115.556 115.700 -0.275 0.000 2.359 64 S HA -0.136 4.335 4.470 0.003 0.000 0.224 64 S C 1.917 176.446 174.600 -0.118 0.000 1.035 64 S CA 1.189 59.287 58.200 -0.170 0.000 1.018 64 S CB -1.203 61.910 63.200 -0.145 0.000 0.876 64 S HN 0.717 nan 8.310 nan 0.000 0.448 65 G N 1.667 110.402 108.800 -0.108 0.000 2.440 65 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 65 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 65 G C 1.413 176.281 174.900 -0.053 0.000 1.154 65 G CA 0.837 45.898 45.100 -0.065 0.000 0.767 65 G HN 0.459 nan 8.290 nan 0.000 0.552 66 K N -0.221 120.138 120.400 -0.067 0.000 2.103 66 K HA 0.204 4.526 4.320 0.003 0.000 0.204 66 K C 2.486 179.065 176.600 -0.036 0.000 1.052 66 K CA 0.294 56.561 56.287 -0.034 0.000 0.945 66 K CB -0.209 32.287 32.500 -0.006 0.000 0.722 66 K HN 0.232 nan 8.250 nan 0.000 0.443 67 L N 0.347 121.529 121.223 -0.069 0.000 2.017 67 L HA -0.143 4.199 4.340 0.003 0.000 0.208 67 L C 2.504 179.356 176.870 -0.031 0.000 1.073 67 L CA 1.503 56.313 54.840 -0.049 0.000 0.745 67 L CB -0.796 41.219 42.059 -0.073 0.000 0.894 67 L HN 0.358 nan 8.230 nan 0.000 0.432 68 G N -1.294 107.483 108.800 -0.037 0.000 2.498 68 G HA2 -0.208 3.753 3.960 0.003 0.000 0.219 68 G HA3 -0.208 3.753 3.960 0.003 0.000 0.219 68 G C 1.426 176.317 174.900 -0.015 0.000 1.119 68 G CA 0.234 45.319 45.100 -0.025 0.000 0.766 68 G HN 0.301 nan 8.290 nan 0.000 0.552 69 Q N -0.251 119.541 119.800 -0.013 0.000 2.403 69 Q HA 0.232 4.573 4.340 0.003 0.000 0.203 69 Q C 0.770 176.770 176.000 -0.001 0.000 0.932 69 Q CA -0.029 55.770 55.803 -0.006 0.000 0.945 69 Q CB 0.454 29.191 28.738 -0.002 0.000 1.045 69 Q HN 0.486 nan 8.270 nan 0.000 0.511 70 I N 1.290 121.860 120.570 0.000 0.000 2.396 70 I HA 0.025 4.196 4.170 0.003 0.000 0.289 70 I C 0.691 176.808 176.117 0.001 0.000 1.056 70 I CA -0.386 60.917 61.300 0.005 0.000 1.365 70 I CB 0.985 38.993 38.000 0.014 0.000 1.407 70 I HN -0.121 nan 8.210 nan 0.000 0.509 71 S N 5.004 120.703 115.700 -0.002 0.000 2.575 71 S HA 0.192 4.664 4.470 0.003 0.000 0.295 71 S C 1.131 175.725 174.600 -0.011 0.000 1.267 71 S CA 0.827 59.022 58.200 -0.008 0.000 1.074 71 S CB -0.077 63.115 63.200 -0.012 0.000 0.829 71 S HN 1.089 nan 8.310 nan 0.000 0.497 72 G N 2.834 111.627 108.800 -0.011 0.000 2.157 72 G HA2 -0.198 3.764 3.960 0.003 0.000 0.239 72 G HA3 -0.198 3.764 3.960 0.003 0.000 0.239 72 G C -0.058 174.842 174.900 0.001 0.000 0.982 72 G CA 0.029 45.122 45.100 -0.012 0.000 0.650 72 G HN 1.020 nan 8.290 nan 0.000 0.527 73 V N 0.650 120.566 119.914 0.004 0.000 2.459 73 V HA 0.764 4.886 4.120 0.003 0.000 0.295 73 V C 0.454 176.547 176.094 -0.002 0.000 1.029 73 V CA -0.718 61.586 62.300 0.007 0.000 0.874 73 V CB 1.667 33.496 31.823 0.010 0.000 0.985 73 V HN 0.374 nan 8.190 nan 0.000 0.438 74 R N 2.338 122.836 120.500 -0.004 0.000 2.670 74 R HA 0.838 5.180 4.340 0.003 0.000 0.289 74 R C -1.442 174.850 176.300 -0.013 0.000 0.965 74 R CA -0.625 55.471 56.100 -0.007 0.000 0.899 74 R CB 2.491 32.788 30.300 -0.004 0.000 1.173 74 R HN 0.509 nan 8.270 nan 0.000 0.456 75 V N 2.190 122.095 119.914 -0.014 0.000 2.789 75 V HA 0.579 4.701 4.120 0.003 0.000 0.311 75 V C -1.400 174.689 176.094 -0.007 0.000 1.073 75 V CA -0.632 61.657 62.300 -0.018 0.000 0.921 75 V CB 2.122 33.924 31.823 -0.034 0.000 1.009 75 V HN 0.526 nan 8.190 nan 0.000 0.426 76 K N 3.236 123.639 120.400 0.006 0.000 2.471 76 K HA 0.607 4.929 4.320 0.003 0.000 0.252 76 K C -1.164 175.458 176.600 0.036 0.000 0.938 76 K CA -0.357 55.944 56.287 0.022 0.000 0.796 76 K CB 2.136 34.658 32.500 0.037 0.000 1.161 76 K HN 0.833 nan 8.250 nan 0.000 0.425 77 T N 2.137 116.713 114.554 0.036 0.000 2.792 77 T HA 0.455 4.807 4.350 0.003 0.000 0.280 77 T C -0.551 174.213 174.700 0.107 0.000 0.990 77 T CA -0.588 61.549 62.100 0.062 0.000 0.960 77 T CB 1.508 70.381 68.868 0.008 0.000 0.939 77 T HN 0.156 nan 8.240 nan 0.000 0.439 78 V N 6.107 126.111 119.914 0.150 0.000 2.444 78 V HA 0.433 4.555 4.120 0.003 0.000 0.294 78 V C -2.197 174.009 176.094 0.186 0.000 1.022 78 V CA -2.272 60.111 62.300 0.138 0.000 0.850 78 V CB 1.703 33.579 31.823 0.089 0.000 0.992 78 V HN 0.699 nan 8.190 nan 0.000 0.426 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 0.680 177.947 177.300 -0.056 0.000 1.218 79 P CA -0.220 62.852 63.100 -0.046 0.000 0.780 79 P CB 1.546 33.208 31.700 -0.064 0.000 0.901 80 L N 2.985 124.144 121.223 -0.106 0.000 2.017 80 L HA -0.086 4.256 4.340 0.003 0.000 0.208 80 L C 0.766 177.601 176.870 -0.059 0.000 1.073 80 L CA 1.773 56.579 54.840 -0.055 0.000 0.745 80 L CB -0.896 41.139 42.059 -0.040 0.000 0.894 80 L HN 0.528 nan 8.230 nan 0.000 0.432 81 K N 0.000 120.357 120.400 -0.072 0.000 2.780 81 K HA 0.000 4.322 4.320 0.003 0.000 0.191 81 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 81 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543