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 2ap6_1_H DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.685 175.800 -0.191 0.000 0.967 2 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 2 F CB 0.000 39.053 39.000 0.089 0.000 1.145 3 Y N 1.429 121.889 120.300 0.267 0.000 2.328 3 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 3 Y C -0.220 175.813 175.900 0.221 0.000 0.960 3 Y CA -0.953 57.260 58.100 0.188 0.000 1.134 3 Y CB 1.937 40.445 38.460 0.079 0.000 1.166 3 Y HN 0.494 nan 8.280 nan 0.000 0.464 4 E N 4.642 125.055 120.200 0.355 0.000 2.156 4 E HA 0.529 4.880 4.350 0.000 0.000 0.279 4 E C -1.358 175.368 176.600 0.210 0.000 0.965 4 E CA -0.410 56.168 56.400 0.296 0.000 0.789 4 E CB 0.753 30.681 29.700 0.380 0.000 1.098 4 E HN 0.647 nan 8.360 nan 0.000 0.397 5 I N 5.220 125.862 120.570 0.120 0.000 2.382 5 I HA 0.369 4.539 4.170 0.000 0.000 0.286 5 I C -0.116 175.968 176.117 -0.055 0.000 1.002 5 I CA -0.743 60.574 61.300 0.028 0.000 1.135 5 I CB 1.413 39.439 38.000 0.043 0.000 1.288 5 I HN 0.418 nan 8.210 nan 0.000 0.448 6 R N 4.235 124.595 120.500 -0.233 0.000 2.338 6 R HA 0.595 4.936 4.340 0.000 0.000 0.317 6 R C -0.852 175.209 176.300 -0.398 0.000 0.968 6 R CA -0.569 55.330 56.100 -0.334 0.000 0.849 6 R CB 1.992 31.947 30.300 -0.575 0.000 1.128 6 R HN 0.447 nan 8.270 nan 0.000 0.448 7 T N 3.474 117.899 114.554 -0.215 0.000 2.809 7 T HA 0.431 4.781 4.350 0.000 0.000 0.284 7 T C -1.167 173.561 174.700 0.047 0.000 0.992 7 T CA -0.582 61.441 62.100 -0.128 0.000 0.957 7 T CB 0.516 69.380 68.868 -0.007 0.000 0.942 7 T HN 0.256 nan 8.240 nan 0.000 0.439 8 Y N 1.173 121.524 120.300 0.084 0.000 2.468 8 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 8 Y C 0.425 176.335 175.900 0.017 0.000 1.021 8 Y CA -1.912 56.221 58.100 0.055 0.000 1.079 8 Y CB 1.288 39.779 38.460 0.051 0.000 1.226 8 Y HN 0.417 nan 8.280 nan 0.000 0.460 9 R N 3.134 123.747 120.500 0.188 0.000 2.310 9 R HA 0.616 4.956 4.340 0.000 0.000 0.324 9 R C -1.408 174.929 176.300 0.062 0.000 0.955 9 R CA -0.353 55.805 56.100 0.097 0.000 0.830 9 R CB 0.552 30.897 30.300 0.074 0.000 1.154 9 R HN 0.789 nan 8.270 nan 0.000 0.458 10 L N 2.425 123.666 121.223 0.031 0.000 2.431 10 L HA 0.401 4.742 4.340 0.000 0.000 0.260 10 L C 0.632 177.511 176.870 0.016 0.000 1.098 10 L CA -0.980 53.862 54.840 0.004 0.000 0.800 10 L CB 0.552 42.588 42.059 -0.039 0.000 1.210 10 L HN 0.421 nan 8.230 nan 0.000 0.465 11 K N 2.013 122.422 120.400 0.015 0.000 2.485 11 K HA -0.074 4.246 4.320 0.000 0.000 0.277 11 K C -0.298 176.315 176.600 0.022 0.000 0.990 11 K CA 0.036 56.333 56.287 0.017 0.000 0.994 11 K CB 0.358 32.866 32.500 0.015 0.000 0.906 11 K HN 0.579 nan 8.250 nan 0.000 0.488 12 N N 2.083 120.796 118.700 0.021 0.000 2.374 12 N HA -0.020 4.721 4.740 0.000 0.000 0.269 12 N C 0.660 176.185 175.510 0.025 0.000 1.310 12 N CA 1.720 54.785 53.050 0.025 0.000 0.877 12 N CB -0.041 38.459 38.487 0.022 0.000 1.096 12 N HN 0.738 nan 8.380 nan 0.000 0.484 13 G N 1.889 110.707 108.800 0.030 0.000 2.175 13 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 13 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 13 G C 0.729 175.648 174.900 0.032 0.000 0.982 13 G CA 0.354 45.472 45.100 0.030 0.000 0.641 13 G HN 0.942 nan 8.290 nan 0.000 0.527 14 A N -0.087 122.755 122.820 0.037 0.000 2.218 14 A HA 0.575 4.895 4.320 0.000 0.000 0.209 14 A C 2.183 179.814 177.584 0.079 0.000 1.168 14 A CA 1.107 53.177 52.037 0.054 0.000 0.804 14 A CB -0.233 18.802 19.000 0.058 0.000 0.834 14 A HN 0.609 nan 8.150 nan 0.000 0.482 15 I N 0.388 120.988 120.570 0.050 0.000 2.151 15 I HA -0.214 3.956 4.170 0.000 0.000 0.243 15 I C -0.518 175.623 176.117 0.040 0.000 1.080 15 I CA 1.657 62.984 61.300 0.046 0.000 1.339 15 I CB -1.130 36.883 38.000 0.020 0.000 1.039 15 I HN 0.207 nan 8.210 nan 0.000 0.409 16 P HA -0.186 nan 4.420 nan 0.000 0.215 16 P C 1.510 178.818 177.300 0.012 0.000 1.157 16 P CA 1.967 65.046 63.100 -0.035 0.000 0.868 16 P CB -0.035 31.649 31.700 -0.027 0.000 0.788 17 A N -1.366 121.481 122.820 0.045 0.000 1.877 17 A HA -0.245 4.075 4.320 0.000 0.000 0.216 17 A C 2.327 179.960 177.584 0.082 0.000 1.186 17 A CA 1.674 53.740 52.037 0.049 0.000 0.620 17 A CB -1.970 17.058 19.000 0.047 0.000 0.822 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 Y N 0.622 120.926 120.300 0.006 0.000 2.097 18 Y HA -0.202 4.349 4.550 0.000 0.000 0.282 18 Y C 1.962 177.889 175.900 0.045 0.000 1.152 18 Y CA 2.074 60.200 58.100 0.043 0.000 1.136 18 Y CB -0.400 38.107 38.460 0.078 0.000 0.975 18 Y HN 0.204 nan 8.280 nan 0.000 0.498 19 L N 0.386 121.744 121.223 0.225 0.000 2.131 19 L HA -0.217 4.123 4.340 0.000 0.000 0.210 19 L C 2.658 179.490 176.870 -0.064 0.000 1.092 19 L CA 1.647 56.517 54.840 0.050 0.000 0.759 19 L CB -0.564 41.482 42.059 -0.023 0.000 0.903 19 L HN 0.222 nan 8.230 nan 0.000 0.435 20 K N 0.069 120.445 120.400 -0.039 0.000 2.001 20 K HA -0.161 4.159 4.320 0.000 0.000 0.208 20 K C 2.108 178.685 176.600 -0.039 0.000 1.048 20 K CA 1.385 57.647 56.287 -0.042 0.000 0.932 20 K CB -0.108 32.378 32.500 -0.024 0.000 0.715 20 K HN 0.114 nan 8.250 nan 0.000 0.437 21 V N 0.934 120.834 119.914 -0.024 0.000 2.515 21 V HA -0.160 3.960 4.120 0.000 0.000 0.250 21 V C 2.080 178.224 176.094 0.082 0.000 1.058 21 V CA 1.317 63.641 62.300 0.040 0.000 1.064 21 V CB 0.134 31.986 31.823 0.049 0.000 0.675 21 V HN 0.175 nan 8.190 nan 0.000 0.461 22 V N 0.249 120.136 119.914 -0.046 0.000 2.307 22 V HA -0.251 3.869 4.120 0.000 0.000 0.245 22 V C 2.430 178.413 176.094 -0.185 0.000 1.045 22 V CA 2.465 64.689 62.300 -0.128 0.000 1.024 22 V CB -0.619 31.029 31.823 -0.291 0.000 0.651 22 V HN 0.763 nan 8.190 nan 0.000 0.449 23 E N 0.087 120.192 120.200 -0.159 0.000 2.051 23 E HA -0.274 4.076 4.350 0.000 0.000 0.192 23 E C 1.791 178.331 176.600 -0.100 0.000 0.991 23 E CA 1.766 58.085 56.400 -0.135 0.000 0.799 23 E CB -0.119 29.515 29.700 -0.110 0.000 0.748 23 E HN 0.583 nan 8.360 nan 0.000 0.449 24 D N -0.029 120.328 120.400 -0.072 0.000 2.183 24 D HA -0.094 4.546 4.640 0.000 0.000 0.203 24 D C 1.052 177.318 176.300 -0.057 0.000 0.969 24 D CA 1.174 55.145 54.000 -0.048 0.000 0.842 24 D CB 0.145 40.933 40.800 -0.020 0.000 0.957 24 D HN 0.429 nan 8.370 nan 0.000 0.484 25 E N -1.450 118.692 120.200 -0.097 0.000 2.639 25 E HA 0.230 4.580 4.350 0.000 0.000 0.225 25 E C 1.476 177.781 176.600 -0.492 0.000 0.921 25 E CA 0.152 56.463 56.400 -0.149 0.000 1.184 25 E CB 1.244 30.970 29.700 0.044 0.000 1.160 25 E HN 0.129 nan 8.360 nan 0.000 0.547 26 G N 1.098 109.435 108.800 -0.772 0.000 2.798 26 G HA2 -0.023 3.938 3.960 0.000 0.000 0.200 26 G HA3 -0.023 3.938 3.960 0.000 0.000 0.200 26 G C 1.398 176.157 174.900 -0.235 0.000 1.092 26 G CA -0.153 44.318 45.100 -1.048 0.000 0.800 26 G HN 0.058 nan 8.290 nan 0.000 0.566 27 I N 1.452 121.931 120.570 -0.153 0.000 2.208 27 I HA -0.104 4.066 4.170 0.000 0.000 0.245 27 I C 2.429 178.575 176.117 0.048 0.000 1.097 27 I CA 1.412 62.721 61.300 0.015 0.000 1.363 27 I CB 0.071 38.035 38.000 -0.060 0.000 1.051 27 I HN 0.033 nan 8.210 nan 0.000 0.413 28 E N 0.327 120.519 120.200 -0.012 0.000 2.072 28 E HA -0.171 4.180 4.350 0.000 0.000 0.191 28 E C 2.372 178.981 176.600 0.015 0.000 0.985 28 E CA 1.535 57.937 56.400 0.003 0.000 0.801 28 E CB -0.438 29.250 29.700 -0.019 0.000 0.750 28 E HN 0.550 nan 8.360 nan 0.000 0.452 29 I N 1.020 121.605 120.570 0.025 0.000 2.163 29 I HA -0.320 3.850 4.170 0.000 0.000 0.243 29 I C 2.825 178.978 176.117 0.060 0.000 1.085 29 I CA 1.370 62.717 61.300 0.079 0.000 1.347 29 I CB -0.287 37.822 38.000 0.182 0.000 1.044 29 I HN 0.143 nan 8.210 nan 0.000 0.408 30 Q N 1.383 121.165 119.800 -0.030 0.000 2.084 30 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 30 Q C 2.125 178.088 176.000 -0.061 0.000 0.978 30 Q CA 1.642 57.307 55.803 -0.230 0.000 0.844 30 Q CB 0.089 28.725 28.738 -0.171 0.000 0.898 30 Q HN 0.417 nan 8.270 nan 0.000 0.426 31 K N 0.066 120.549 120.400 0.137 0.000 2.148 31 K HA -0.077 4.243 4.320 0.000 0.000 0.204 31 K C 2.218 178.865 176.600 0.078 0.000 1.050 31 K CA 1.281 57.707 56.287 0.231 0.000 0.942 31 K CB 0.003 32.627 32.500 0.207 0.000 0.724 31 K HN 0.273 nan 8.250 nan 0.000 0.446 32 S N 0.224 115.912 115.700 -0.021 0.000 2.474 32 S HA -0.120 4.350 4.470 0.000 0.000 0.235 32 S C 1.608 176.070 174.600 -0.231 0.000 0.997 32 S CA 0.733 58.852 58.200 -0.136 0.000 0.949 32 S CB -0.285 62.787 63.200 -0.212 0.000 0.766 32 S HN 0.313 nan 8.310 nan 0.000 0.517 33 H N 0.817 119.837 119.070 -0.083 0.000 2.393 33 H HA 0.352 4.908 4.556 0.000 0.000 0.307 33 H C 2.018 177.302 175.328 -0.074 0.000 1.038 33 H CA 0.984 56.967 56.048 -0.109 0.000 1.351 33 H CB -0.161 29.474 29.762 -0.212 0.000 1.464 33 H HN 0.334 nan 8.280 nan 0.000 0.575 34 L N -0.048 121.184 121.223 0.015 0.000 2.291 34 L HA 0.035 4.375 4.340 0.000 0.000 0.214 34 L C 1.777 178.712 176.870 0.108 0.000 1.120 34 L CA 0.879 55.736 54.840 0.028 0.000 0.799 34 L CB -0.217 41.605 42.059 -0.396 0.000 0.925 34 L HN 0.486 nan 8.230 nan 0.000 0.446 35 G N 0.487 109.358 108.800 0.119 0.000 3.597 35 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 35 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 35 G C -0.066 174.891 174.900 0.096 0.000 1.792 35 G CA -0.304 44.843 45.100 0.079 0.000 1.219 35 G HN 0.364 nan 8.290 nan 0.000 0.577 36 E N 0.921 121.137 120.200 0.027 0.000 2.092 36 E HA 0.558 4.908 4.350 0.000 0.000 0.271 36 E C -0.689 175.837 176.600 -0.124 0.000 0.919 36 E CA -0.703 55.675 56.400 -0.037 0.000 0.760 36 E CB 2.230 31.870 29.700 -0.100 0.000 1.106 36 E HN 0.479 nan 8.360 nan 0.000 0.408 37 L N 4.488 125.528 121.223 -0.306 0.000 2.313 37 L HA 0.114 4.454 4.340 0.000 0.000 0.282 37 L C 0.289 176.892 176.870 -0.445 0.000 1.092 37 L CA 0.315 54.661 54.840 -0.823 0.000 0.831 37 L CB 1.154 42.695 42.059 -0.863 0.000 1.159 37 L HN 0.477 nan 8.230 nan 0.000 0.442 38 V N 4.244 123.909 119.914 -0.415 0.000 2.599 38 V HA 0.448 4.568 4.120 0.000 0.000 0.245 38 V C 1.054 177.045 176.094 -0.173 0.000 1.046 38 V CA 0.905 63.101 62.300 -0.173 0.000 1.065 38 V CB -0.372 31.445 31.823 -0.011 0.000 0.703 38 V HN 0.955 nan 8.190 nan 0.000 0.464 39 G N -1.791 106.810 108.800 -0.332 0.000 2.616 39 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 39 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 39 G C -2.454 171.952 174.900 -0.823 0.000 1.489 39 G CA -0.361 44.420 45.100 -0.531 0.000 0.836 39 G HN -0.138 nan 8.290 nan 0.000 0.527 40 Y N 1.036 120.654 120.300 -1.136 0.000 2.322 40 Y HA 0.710 5.260 4.550 0.000 0.000 0.324 40 Y C -1.318 174.170 175.900 -0.686 0.000 1.027 40 Y CA -1.452 56.232 58.100 -0.693 0.000 1.179 40 Y CB 1.204 39.490 38.460 -0.289 0.000 1.136 40 Y HN 0.482 nan 8.280 nan 0.000 0.449 41 F N 5.403 125.513 119.950 0.267 0.000 2.593 41 F HA 0.699 5.226 4.527 0.000 0.000 0.320 41 F C -0.839 175.117 175.800 0.261 0.000 1.060 41 F CA -1.594 56.514 58.000 0.180 0.000 0.940 41 F CB 1.380 40.376 39.000 -0.007 0.000 1.268 41 F HN 0.227 nan 8.300 nan 0.000 0.475 42 F N -1.137 119.002 119.950 0.315 0.000 2.577 42 F HA 0.796 5.323 4.527 0.000 0.000 0.318 42 F C -0.113 175.772 175.800 0.143 0.000 1.065 42 F CA -1.706 56.411 58.000 0.195 0.000 0.929 42 F CB 0.723 39.825 39.000 0.171 0.000 1.237 42 F HN 0.518 nan 8.300 nan 0.000 0.468 43 S N 0.273 116.079 115.700 0.177 0.000 2.569 43 S HA 0.291 4.761 4.470 0.000 0.000 0.274 43 S C 0.221 174.838 174.600 0.028 0.000 1.353 43 S CA 0.554 58.791 58.200 0.061 0.000 1.023 43 S CB 1.581 64.834 63.200 0.089 0.000 0.876 43 S HN 0.945 nan 8.310 nan 0.000 0.540 44 E N 0.838 121.026 120.200 -0.020 0.000 3.590 44 E HA 0.362 4.712 4.350 0.000 0.000 0.223 44 E C -0.605 175.994 176.600 -0.002 0.000 1.195 44 E CA 0.099 56.491 56.400 -0.014 0.000 1.670 44 E CB 0.267 29.919 29.700 -0.079 0.000 1.578 44 E HN 0.766 nan 8.360 nan 0.000 0.763 45 I N 1.134 121.690 120.570 -0.022 0.000 2.468 45 I HA 0.681 4.851 4.170 0.000 0.000 0.285 45 I C 0.287 176.395 176.117 -0.015 0.000 1.039 45 I CA -0.195 61.096 61.300 -0.014 0.000 1.074 45 I CB 1.695 39.681 38.000 -0.023 0.000 1.228 45 I HN 0.426 nan 8.210 nan 0.000 0.436 46 G N 6.940 115.739 108.800 -0.002 0.000 2.250 46 G HA2 -0.041 3.919 3.960 0.000 0.000 0.189 46 G HA3 -0.041 3.919 3.960 0.000 0.000 0.189 46 G C -2.999 171.909 174.900 0.013 0.000 1.298 46 G CA -0.921 44.179 45.100 -0.000 0.000 1.246 46 G HN 0.375 nan 8.290 nan 0.000 0.513 47 P HA 0.501 nan 4.420 nan 0.000 0.267 47 P C -0.097 177.226 177.300 0.039 0.000 1.209 47 P CA 0.080 63.197 63.100 0.028 0.000 0.763 47 P CB 0.438 32.156 31.700 0.030 0.000 0.816 48 I N 2.896 123.492 120.570 0.042 0.000 2.499 48 I HA 0.149 4.319 4.170 0.000 0.000 0.296 48 I C 0.605 176.758 176.117 0.060 0.000 0.992 48 I CA -0.580 60.753 61.300 0.054 0.000 1.297 48 I CB 0.581 38.609 38.000 0.047 0.000 1.410 48 I HN 0.457 nan 8.210 nan 0.000 0.507 49 N N 2.862 121.607 118.700 0.075 0.000 2.815 49 N HA -0.179 4.562 4.740 0.000 0.000 0.248 49 N C -0.341 175.208 175.510 0.065 0.000 1.110 49 N CA 0.727 53.817 53.050 0.066 0.000 0.699 49 N CB -0.933 37.581 38.487 0.046 0.000 1.040 49 N HN 0.710 nan 8.380 nan 0.000 0.555 50 E N 0.332 120.586 120.200 0.090 0.000 2.195 50 E HA 0.535 4.885 4.350 0.000 0.000 0.271 50 E C -0.556 176.114 176.600 0.117 0.000 0.923 50 E CA -0.678 55.775 56.400 0.088 0.000 0.790 50 E CB 1.144 30.890 29.700 0.077 0.000 1.155 50 E HN 0.037 nan 8.360 nan 0.000 0.402 51 I N 3.815 124.434 120.570 0.081 0.000 2.509 51 I HA 0.368 4.538 4.170 0.000 0.000 0.293 51 I C -0.760 175.365 176.117 0.014 0.000 1.020 51 I CA -0.839 60.514 61.300 0.088 0.000 1.088 51 I CB 1.663 39.666 38.000 0.005 0.000 1.267 51 I HN 0.318 nan 8.210 nan 0.000 0.430 52 V N 6.535 126.481 119.914 0.052 0.000 2.524 52 V HA 0.408 4.528 4.120 0.000 0.000 0.297 52 V C -0.862 175.170 176.094 -0.103 0.000 1.035 52 V CA -0.645 61.657 62.300 0.004 0.000 0.867 52 V CB 1.973 33.876 31.823 0.132 0.000 1.004 52 V HN 0.924 nan 8.190 nan 0.000 0.426 53 H N 3.445 122.244 119.070 -0.452 0.000 2.637 53 H HA 0.874 5.430 4.556 0.000 0.000 0.363 53 H C -1.231 173.936 175.328 -0.270 0.000 1.131 53 H CA -1.157 54.526 56.048 -0.609 0.000 1.183 53 H CB 2.131 31.225 29.762 -1.113 0.000 1.637 53 H HN 0.464 nan 8.280 nan 0.000 0.531 54 I N 2.373 122.767 120.570 -0.294 0.000 2.465 54 I HA 0.263 4.433 4.170 0.000 0.000 0.291 54 I C -1.282 174.633 176.117 -0.337 0.000 1.014 54 I CA -0.595 60.616 61.300 -0.148 0.000 1.093 54 I CB 1.352 39.353 38.000 0.002 0.000 1.267 54 I HN 0.507 nan 8.210 nan 0.000 0.431 55 W N 4.386 125.665 121.300 -0.036 0.000 2.702 55 W HA 0.750 5.410 4.660 0.000 0.000 0.331 55 W C -0.308 175.990 176.519 -0.367 0.000 1.049 55 W CA -0.650 56.575 57.345 -0.200 0.000 1.230 55 W CB 1.885 31.215 29.460 -0.217 0.000 1.408 55 W HN 0.424 nan 8.180 nan 0.000 0.492 56 A N 3.113 125.700 122.820 -0.388 0.000 2.304 56 A HA 0.874 5.194 4.320 0.000 0.000 0.323 56 A C -1.653 175.526 177.584 -0.676 0.000 1.195 56 A CA -0.428 51.249 52.037 -0.601 0.000 0.826 56 A CB 0.268 18.892 19.000 -0.626 0.000 1.184 56 A HN 0.477 nan 8.150 nan 0.000 0.496 57 F N 1.174 121.081 119.950 -0.071 0.000 2.540 57 F HA 0.339 4.866 4.527 0.000 0.000 0.317 57 F C 1.631 177.491 175.800 0.101 0.000 1.104 57 F CA -0.045 57.974 58.000 0.032 0.000 0.913 57 F CB 2.372 41.398 39.000 0.043 0.000 1.170 57 F HN 0.674 nan 8.300 nan 0.000 0.450 58 S N 0.576 116.430 115.700 0.257 0.000 2.382 58 S HA -0.025 4.445 4.470 0.000 0.000 0.228 58 S C 0.568 175.377 174.600 0.349 0.000 1.027 58 S CA 0.973 59.294 58.200 0.202 0.000 0.991 58 S CB -0.396 62.879 63.200 0.125 0.000 0.823 58 S HN 0.679 nan 8.310 nan 0.000 0.469 59 S N -0.808 115.085 115.700 0.322 0.000 2.607 59 S HA 0.601 5.071 4.470 0.000 0.000 0.273 59 S C 0.226 174.741 174.600 -0.141 0.000 1.148 59 S CA -0.955 57.373 58.200 0.213 0.000 0.833 59 S CB 0.859 64.131 63.200 0.119 0.000 1.130 59 S HN 0.152 nan 8.310 nan 0.000 0.470 60 L N 0.482 121.395 121.223 -0.516 0.000 2.291 60 L HA 0.049 4.389 4.340 0.000 0.000 0.214 60 L C 1.342 178.018 176.870 -0.324 0.000 1.120 60 L CA 0.916 55.436 54.840 -0.534 0.000 0.799 60 L CB -0.461 41.210 42.059 -0.648 0.000 0.925 60 L HN 0.677 nan 8.230 nan 0.000 0.446 61 D N -0.324 119.950 120.400 -0.211 0.000 2.234 61 D HA -0.153 4.487 4.640 0.000 0.000 0.205 61 D C 1.676 177.897 176.300 -0.131 0.000 0.962 61 D CA 0.893 54.804 54.000 -0.149 0.000 0.855 61 D CB 0.130 40.874 40.800 -0.092 0.000 0.951 61 D HN 0.262 nan 8.370 nan 0.000 0.500 62 D N 0.389 120.727 120.400 -0.103 0.000 2.149 62 D HA -0.103 4.537 4.640 0.000 0.000 0.201 62 D C 2.032 178.253 176.300 -0.131 0.000 0.972 62 D CA 0.673 54.644 54.000 -0.048 0.000 0.835 62 D CB 0.218 41.048 40.800 0.050 0.000 0.966 62 D HN -0.006 nan 8.370 nan 0.000 0.476 63 R N 0.112 120.411 120.500 -0.335 0.000 2.073 63 R HA -0.123 4.217 4.340 0.000 0.000 0.234 63 R C 2.144 178.126 176.300 -0.530 0.000 1.134 63 R CA 1.595 57.180 56.100 -0.858 0.000 0.952 63 R CB -0.418 29.160 30.300 -1.205 0.000 0.850 63 R HN 0.169 nan 8.270 nan 0.000 0.433 64 A N 0.900 123.506 122.820 -0.358 0.000 1.908 64 A HA -0.212 4.109 4.320 0.000 0.000 0.218 64 A C 2.064 179.541 177.584 -0.179 0.000 1.181 64 A CA 1.693 53.584 52.037 -0.244 0.000 0.627 64 A CB -0.606 18.282 19.000 -0.187 0.000 0.818 64 A HN 0.581 nan 8.150 nan 0.000 0.445 65 E N -0.618 119.495 120.200 -0.145 0.000 2.051 65 E HA -0.196 4.154 4.350 0.000 0.000 0.192 65 E C 2.393 178.944 176.600 -0.082 0.000 0.991 65 E CA 1.139 57.485 56.400 -0.090 0.000 0.799 65 E CB -0.091 29.576 29.700 -0.056 0.000 0.748 65 E HN 0.576 nan 8.360 nan 0.000 0.449 66 R N -0.009 120.441 120.500 -0.083 0.000 2.075 66 R HA -0.056 4.284 4.340 0.000 0.000 0.232 66 R C 2.454 178.679 176.300 -0.125 0.000 1.126 66 R CA 1.104 57.180 56.100 -0.040 0.000 0.963 66 R CB -0.118 30.221 30.300 0.065 0.000 0.858 66 R HN 0.058 nan 8.270 nan 0.000 0.435 67 R N 0.009 120.392 120.500 -0.196 0.000 2.148 67 R HA 0.005 4.345 4.340 0.000 0.000 0.223 67 R C 2.184 178.364 176.300 -0.200 0.000 1.088 67 R CA 1.040 57.000 56.100 -0.233 0.000 0.985 67 R CB -0.131 30.024 30.300 -0.241 0.000 0.880 67 R HN 0.193 nan 8.270 nan 0.000 0.451 68 A N 1.169 123.897 122.820 -0.154 0.000 1.929 68 A HA -0.109 4.211 4.320 0.000 0.000 0.216 68 A C 2.027 179.535 177.584 -0.126 0.000 1.176 68 A CA 0.889 52.858 52.037 -0.114 0.000 0.628 68 A CB -0.190 18.758 19.000 -0.086 0.000 0.816 68 A HN 0.174 nan 8.150 nan 0.000 0.444 69 R N -1.224 119.192 120.500 -0.139 0.000 2.090 69 R HA 0.037 4.377 4.340 0.000 0.000 0.228 69 R C 1.033 177.072 176.300 -0.435 0.000 1.110 69 R CA 0.487 56.499 56.100 -0.147 0.000 0.973 69 R CB -0.637 29.666 30.300 0.006 0.000 0.869 69 R HN 0.490 nan 8.270 nan 0.000 0.440 73 D N 2.437 122.834 120.400 -0.006 0.000 2.389 73 D HA 0.155 4.795 4.640 0.000 0.000 0.263 73 D C -1.141 175.251 176.300 0.153 0.000 1.255 73 D CA -0.863 53.185 54.000 0.081 0.000 0.914 73 D CB 1.280 42.125 40.800 0.075 0.000 1.116 73 D HN 0.242 nan 8.370 nan 0.000 0.502 74 P HA -0.120 nan 4.420 nan 0.000 0.225 74 P C 1.020 178.392 177.300 0.120 0.000 1.148 74 P CA 0.728 63.888 63.100 0.100 0.000 0.779 74 P CB 0.392 32.133 31.700 0.067 0.000 0.780 75 R N -1.378 119.218 120.500 0.159 0.000 2.119 75 R HA -0.041 4.299 4.340 0.000 0.000 0.222 75 R C 2.436 178.886 176.300 0.249 0.000 1.088 75 R CA 1.009 57.211 56.100 0.170 0.000 0.984 75 R CB -0.693 29.707 30.300 0.167 0.000 0.884 75 R HN 0.341 nan 8.270 nan 0.000 0.447 76 W N 1.554 122.902 121.300 0.079 0.000 2.409 76 W HA -0.096 4.564 4.660 0.000 0.000 0.299 76 W C 1.241 177.844 176.519 0.140 0.000 1.203 76 W CA 0.985 58.399 57.345 0.116 0.000 1.298 76 W CB 0.051 29.529 29.460 0.028 0.000 1.127 76 W HN 0.052 nan 8.180 nan 0.000 0.528 77 L N 0.598 121.877 121.223 0.094 0.000 2.201 77 L HA -0.181 4.160 4.340 0.000 0.000 0.212 77 L C 2.411 179.238 176.870 -0.072 0.000 1.105 77 L CA 1.109 55.928 54.840 -0.034 0.000 0.775 77 L CB -0.899 41.178 42.059 0.031 0.000 0.913 77 L HN -0.170 nan 8.230 nan 0.000 0.440 78 S N -0.453 115.243 115.700 -0.006 0.000 2.436 78 S HA -0.072 4.398 4.470 0.000 0.000 0.228 78 S C 1.637 176.215 174.600 -0.037 0.000 1.014 78 S CA 0.654 58.846 58.200 -0.012 0.000 0.950 78 S CB -0.143 63.078 63.200 0.035 0.000 0.784 78 S HN 0.399 nan 8.310 nan 0.000 0.504 79 F N 2.599 122.425 119.950 -0.206 0.000 2.179 79 F HA 0.176 4.704 4.527 0.000 0.000 0.292 79 F C 1.650 177.224 175.800 -0.377 0.000 1.089 79 F CA 0.666 58.501 58.000 -0.274 0.000 1.295 79 F CB -0.586 38.229 39.000 -0.308 0.000 1.041 79 F HN 0.015 nan 8.300 nan 0.000 0.487 80 L N 0.831 121.585 121.223 -0.781 0.000 2.054 80 L HA -0.257 4.083 4.340 0.000 0.000 0.220 80 L C -0.474 176.027 176.870 -0.615 0.000 1.081 80 L CA 2.036 56.390 54.840 -0.810 0.000 0.780 80 L CB -2.330 39.400 42.059 -0.548 0.000 0.893 80 L HN 0.164 nan 8.230 nan 0.000 0.438 81 P HA -0.170 nan 4.420 nan 0.000 0.223 81 P C 1.033 178.142 177.300 -0.318 0.000 1.144 81 P CA 1.305 64.227 63.100 -0.296 0.000 0.783 81 P CB -0.022 31.555 31.700 -0.204 0.000 0.771 82 K N -0.650 119.465 120.400 -0.475 0.000 2.418 82 K HA 0.091 4.412 4.320 0.000 0.000 0.195 82 K C 1.610 177.982 176.600 -0.380 0.000 1.035 82 K CA 0.865 56.909 56.287 -0.406 0.000 1.003 82 K CB -0.078 32.162 32.500 -0.434 0.000 0.793 82 K HN 0.338 nan 8.250 nan 0.000 0.494 83 I N -4.052 116.244 120.570 -0.456 0.000 4.557 83 I HA 0.179 4.349 4.170 0.000 0.000 0.333 83 I C 1.855 177.884 176.117 -0.147 0.000 1.332 83 I CA -0.431 60.728 61.300 -0.234 0.000 1.240 83 I CB 0.205 38.056 38.000 -0.249 0.000 1.312 83 I HN -0.181 nan 8.210 nan 0.000 0.457 84 R N 1.927 122.295 120.500 -0.220 0.000 2.127 84 R HA -0.145 4.196 4.340 0.000 0.000 0.238 84 R C 0.894 177.132 176.300 -0.104 0.000 1.134 84 R CA 2.286 58.288 56.100 -0.163 0.000 0.975 84 R CB -0.060 30.134 30.300 -0.177 0.000 0.865 84 R HN 0.419 nan 8.270 nan 0.000 0.447 85 D N -0.360 119.988 120.400 -0.088 0.000 2.369 85 D HA 0.027 4.667 4.640 0.000 0.000 0.211 85 D C 1.427 177.711 176.300 -0.027 0.000 1.077 85 D CA 0.209 54.176 54.000 -0.055 0.000 0.842 85 D CB 0.470 41.237 40.800 -0.054 0.000 0.947 85 D HN 0.305 nan 8.370 nan 0.000 0.509 86 L N 0.195 121.414 121.223 -0.007 0.000 2.375 86 L HA 0.195 4.535 4.340 0.000 0.000 0.215 86 L C 0.941 177.829 176.870 0.030 0.000 1.108 86 L CA 0.427 55.292 54.840 0.042 0.000 0.830 86 L CB 0.333 42.472 42.059 0.134 0.000 0.959 86 L HN -0.155 nan 8.230 nan 0.000 0.457 87 I N 0.054 120.622 120.570 -0.004 0.000 2.325 87 I HA 0.042 4.212 4.170 0.000 0.000 0.291 87 I C 0.876 176.966 176.117 -0.045 0.000 1.019 87 I CA 0.035 61.304 61.300 -0.052 0.000 1.302 87 I CB 1.543 39.436 38.000 -0.178 0.000 1.401 87 I HN 0.126 nan 8.210 nan 0.000 0.485 88 E N 4.291 124.482 120.200 -0.015 0.000 2.132 88 E HA 0.130 4.480 4.350 0.000 0.000 0.193 88 E C -0.272 176.329 176.600 0.002 0.000 0.951 88 E CA 0.695 57.092 56.400 -0.006 0.000 0.843 88 E CB 0.605 30.310 29.700 0.008 0.000 0.807 88 E HN 0.368 nan 8.360 nan 0.000 0.467 89 V N 0.595 120.524 119.914 0.026 0.000 2.789 89 V HA 0.716 4.836 4.120 0.000 0.000 0.311 89 V C -0.715 175.439 176.094 0.100 0.000 1.073 89 V CA -0.789 61.539 62.300 0.048 0.000 0.921 89 V CB 1.709 33.564 31.823 0.053 0.000 1.009 89 V HN 0.257 nan 8.190 nan 0.000 0.426 90 A N 3.481 126.370 122.820 0.116 0.000 2.594 90 A HA 1.036 5.357 4.320 0.000 0.000 0.291 90 A C -1.003 176.692 177.584 0.186 0.000 1.105 90 A CA -0.475 51.707 52.037 0.242 0.000 0.694 90 A CB 2.269 21.407 19.000 0.229 0.000 1.291 90 A HN 1.084 nan 8.150 nan 0.000 0.410 91 E N 0.255 120.586 120.200 0.218 0.000 2.396 91 E HA 0.510 4.860 4.350 0.000 0.000 0.280 91 E C -1.903 174.765 176.600 0.113 0.000 1.065 91 E CA -0.941 55.538 56.400 0.132 0.000 0.831 91 E CB 1.336 31.089 29.700 0.089 0.000 1.272 91 E HN 0.749 nan 8.360 nan 0.000 0.443 92 N N 0.845 119.594 118.700 0.081 0.000 2.357 92 N HA 0.524 5.264 4.740 0.000 0.000 0.284 92 N C -1.499 174.041 175.510 0.050 0.000 1.236 92 N CA -0.880 52.203 53.050 0.055 0.000 0.774 92 N CB 2.421 40.947 38.487 0.064 0.000 1.534 92 N HN 0.721 nan 8.380 nan 0.000 0.478 93 K N 0.134 120.567 120.400 0.054 0.000 2.532 93 K HA 0.570 4.890 4.320 0.000 0.000 0.265 93 K C -1.089 175.570 176.600 0.098 0.000 0.948 93 K CA -0.894 55.432 56.287 0.064 0.000 0.842 93 K CB 1.653 34.187 32.500 0.057 0.000 1.392 93 K HN 0.286 nan 8.250 nan 0.000 0.436 97 P HA 0.301 nan 4.420 nan 0.000 0.279 97 P C -0.842 176.304 177.300 -0.257 0.000 1.239 97 P CA -0.489 62.482 63.100 -0.214 0.000 0.789 97 P CB 1.131 32.748 31.700 -0.139 0.000 0.933 98 A N 3.256 125.829 122.820 -0.413 0.000 2.366 98 A HA 0.133 4.453 4.320 0.000 0.000 0.249 98 A C 1.532 178.770 177.584 -0.576 0.000 1.084 98 A CA -0.397 51.257 52.037 -0.639 0.000 0.794 98 A CB 0.140 18.366 19.000 -1.290 0.000 1.034 98 A HN 0.582 nan 8.150 nan 0.000 0.491 99 R N 0.061 120.295 120.500 -0.444 0.000 2.159 99 R HA -0.167 4.173 4.340 0.000 0.000 0.237 99 R C 0.616 176.844 176.300 -0.121 0.000 1.131 99 R CA 2.082 58.070 56.100 -0.187 0.000 0.982 99 R CB -0.449 29.833 30.300 -0.030 0.000 0.868 99 R HN 0.844 nan 8.270 nan 0.000 0.453 100 F N -1.408 118.525 119.950 -0.029 0.000 2.645 100 F HA 0.380 4.908 4.527 0.000 0.000 0.300 100 F C 0.283 176.060 175.800 -0.039 0.000 1.115 100 F CA -0.911 57.071 58.000 -0.029 0.000 1.355 100 F CB -0.039 38.945 39.000 -0.027 0.000 1.026 100 F HN -0.272 nan 8.300 nan 0.000 0.536 101 S N 1.479 117.061 115.700 -0.196 0.000 2.537 101 S HA 0.368 4.838 4.470 0.000 0.000 0.275 101 S C -1.230 173.331 174.600 -0.064 0.000 1.272 101 S CA -1.143 56.970 58.200 -0.145 0.000 1.050 101 S CB 1.117 64.154 63.200 -0.272 0.000 0.961 101 S HN 0.019 nan 8.310 nan 0.000 0.496 102 P HA 0.020 nan 4.420 nan 0.000 0.216 102 P C 0.171 177.462 177.300 -0.014 0.000 1.153 102 P CA 0.820 63.913 63.100 -0.011 0.000 0.848 102 P CB 0.049 31.746 31.700 -0.006 0.000 0.787 103 L N 0.000 121.191 121.223 -0.053 0.000 2.949 103 L HA 0.000 4.340 4.340 0.000 0.000 0.249 103 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 103 L CB 0.000 41.928 42.059 -0.219 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502