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_F 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 0.000 175.686 175.800 -0.190 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 2 F CB 0.000 39.053 39.000 0.089 0.000 1.145 3 Y N 1.399 121.860 120.300 0.269 0.000 2.328 3 Y HA 0.427 4.978 4.550 0.002 0.000 0.336 3 Y C -0.219 175.813 175.900 0.220 0.000 0.960 3 Y CA -0.971 57.242 58.100 0.188 0.000 1.134 3 Y CB 1.949 40.456 38.460 0.079 0.000 1.166 3 Y HN 0.498 nan 8.280 nan 0.000 0.464 4 E N 4.575 124.986 120.200 0.351 0.000 2.156 4 E HA 0.536 4.889 4.350 0.005 0.000 0.279 4 E C -1.361 175.364 176.600 0.209 0.000 0.965 4 E CA -0.421 56.156 56.400 0.295 0.000 0.789 4 E CB 0.777 30.703 29.700 0.377 0.000 1.098 4 E HN 0.650 nan 8.360 nan 0.000 0.397 5 I N 5.186 125.828 120.570 0.119 0.000 2.382 5 I HA 0.369 4.542 4.170 0.005 0.000 0.286 5 I C -0.125 175.960 176.117 -0.053 0.000 1.002 5 I CA -0.724 60.592 61.300 0.027 0.000 1.135 5 I CB 1.406 39.432 38.000 0.044 0.000 1.288 5 I HN 0.416 nan 8.210 nan 0.000 0.448 6 R N 4.205 124.565 120.500 -0.233 0.000 2.338 6 R HA 0.594 4.936 4.340 0.005 0.000 0.317 6 R C -0.864 175.202 176.300 -0.389 0.000 0.968 6 R CA -0.578 55.330 56.100 -0.320 0.000 0.849 6 R CB 2.043 32.019 30.300 -0.540 0.000 1.128 6 R HN 0.443 nan 8.270 nan 0.000 0.448 7 T N 3.530 117.965 114.554 -0.198 0.000 2.809 7 T HA 0.429 4.782 4.350 0.005 0.000 0.284 7 T C -1.168 173.571 174.700 0.064 0.000 0.992 7 T CA -0.567 61.462 62.100 -0.117 0.000 0.957 7 T CB 0.490 69.356 68.868 -0.002 0.000 0.942 7 T HN 0.252 nan 8.240 nan 0.000 0.439 8 Y N 1.230 121.582 120.300 0.087 0.000 2.468 8 Y HA 0.636 5.189 4.550 0.005 0.000 0.342 8 Y C 0.431 176.342 175.900 0.018 0.000 1.021 8 Y CA -1.953 56.181 58.100 0.056 0.000 1.079 8 Y CB 1.275 39.765 38.460 0.050 0.000 1.226 8 Y HN 0.419 nan 8.280 nan 0.000 0.460 9 R N 3.183 123.795 120.500 0.187 0.000 2.360 9 R HA 0.599 4.942 4.340 0.005 0.000 0.318 9 R C -1.421 174.916 176.300 0.061 0.000 0.950 9 R CA -0.341 55.817 56.100 0.096 0.000 0.837 9 R CB 0.532 30.876 30.300 0.073 0.000 1.165 9 R HN 0.789 nan 8.270 nan 0.000 0.458 10 L N 2.456 123.697 121.223 0.029 0.000 2.431 10 L HA 0.387 4.730 4.340 0.005 0.000 0.260 10 L C 0.676 177.555 176.870 0.015 0.000 1.098 10 L CA -0.921 53.919 54.840 0.001 0.000 0.800 10 L CB 0.537 42.570 42.059 -0.043 0.000 1.210 10 L HN 0.429 nan 8.230 nan 0.000 0.465 11 K N 1.959 122.367 120.400 0.014 0.000 2.436 11 K HA -0.065 4.257 4.320 0.005 0.000 0.275 11 K C -0.291 176.322 176.600 0.021 0.000 0.999 11 K CA -0.031 56.266 56.287 0.016 0.000 0.980 11 K CB 0.397 32.905 32.500 0.014 0.000 0.919 11 K HN 0.554 nan 8.250 nan 0.000 0.484 12 N N 1.994 120.707 118.700 0.021 0.000 2.374 12 N HA -0.026 4.717 4.740 0.005 0.000 0.269 12 N C 0.641 176.166 175.510 0.025 0.000 1.310 12 N CA 1.781 54.846 53.050 0.025 0.000 0.877 12 N CB -0.085 38.415 38.487 0.022 0.000 1.096 12 N HN 0.744 nan 8.380 nan 0.000 0.484 13 G N 1.903 110.721 108.800 0.030 0.000 2.175 13 G HA2 -0.237 3.726 3.960 0.005 0.000 0.244 13 G HA3 -0.237 3.726 3.960 0.005 0.000 0.244 13 G C 0.731 175.649 174.900 0.032 0.000 0.982 13 G CA 0.364 45.482 45.100 0.030 0.000 0.641 13 G HN 0.922 nan 8.290 nan 0.000 0.527 14 A N -0.143 122.699 122.820 0.036 0.000 2.218 14 A HA 0.576 4.898 4.320 0.005 0.000 0.209 14 A C 2.185 179.817 177.584 0.080 0.000 1.168 14 A CA 1.118 53.187 52.037 0.054 0.000 0.804 14 A CB -0.223 18.811 19.000 0.057 0.000 0.834 14 A HN 0.615 nan 8.150 nan 0.000 0.482 15 I N 0.398 120.999 120.570 0.051 0.000 2.151 15 I HA -0.214 3.959 4.170 0.005 0.000 0.243 15 I C -0.526 175.614 176.117 0.039 0.000 1.080 15 I CA 1.634 62.963 61.300 0.049 0.000 1.339 15 I CB -1.102 36.912 38.000 0.023 0.000 1.039 15 I HN 0.208 nan 8.210 nan 0.000 0.409 16 P HA -0.185 nan 4.420 nan 0.000 0.215 16 P C 1.494 178.798 177.300 0.008 0.000 1.157 16 P CA 1.955 65.032 63.100 -0.038 0.000 0.868 16 P CB -0.031 31.652 31.700 -0.028 0.000 0.788 17 A N -1.465 121.380 122.820 0.042 0.000 1.902 17 A HA -0.235 4.088 4.320 0.005 0.000 0.217 17 A C 2.317 179.946 177.584 0.076 0.000 1.181 17 A CA 1.563 53.627 52.037 0.045 0.000 0.623 17 A CB -1.940 17.086 19.000 0.043 0.000 0.818 17 A HN 0.175 nan 8.150 nan 0.000 0.443 18 Y N 0.628 120.930 120.300 0.003 0.000 2.097 18 Y HA -0.199 4.353 4.550 0.004 0.000 0.282 18 Y C 1.953 177.877 175.900 0.039 0.000 1.152 18 Y CA 2.079 60.203 58.100 0.040 0.000 1.136 18 Y CB -0.382 38.123 38.460 0.076 0.000 0.975 18 Y HN 0.203 nan 8.280 nan 0.000 0.498 19 L N 0.411 121.747 121.223 0.188 0.000 2.131 19 L HA -0.215 4.127 4.340 0.005 0.000 0.210 19 L C 2.648 179.469 176.870 -0.083 0.000 1.092 19 L CA 1.643 56.493 54.840 0.017 0.000 0.759 19 L CB -0.552 41.480 42.059 -0.044 0.000 0.903 19 L HN 0.222 nan 8.230 nan 0.000 0.435 20 K N 0.025 120.394 120.400 -0.052 0.000 2.031 20 K HA -0.154 4.169 4.320 0.005 0.000 0.205 20 K C 2.105 178.679 176.600 -0.044 0.000 1.049 20 K CA 1.311 57.568 56.287 -0.049 0.000 0.939 20 K CB -0.062 32.420 32.500 -0.029 0.000 0.717 20 K HN 0.115 nan 8.250 nan 0.000 0.438 21 V N 0.879 120.775 119.914 -0.029 0.000 2.515 21 V HA -0.155 3.968 4.120 0.005 0.000 0.250 21 V C 2.076 178.221 176.094 0.085 0.000 1.058 21 V CA 1.256 63.579 62.300 0.038 0.000 1.064 21 V CB 0.163 32.012 31.823 0.044 0.000 0.675 21 V HN 0.168 nan 8.190 nan 0.000 0.461 22 V N 0.242 120.127 119.914 -0.048 0.000 2.307 22 V HA -0.256 3.867 4.120 0.005 0.000 0.245 22 V C 2.424 178.407 176.094 -0.185 0.000 1.045 22 V CA 2.475 64.697 62.300 -0.130 0.000 1.024 22 V CB -0.618 31.025 31.823 -0.300 0.000 0.651 22 V HN 0.760 nan 8.190 nan 0.000 0.449 23 E N 0.108 120.211 120.200 -0.162 0.000 2.058 23 E HA -0.281 4.072 4.350 0.005 0.000 0.194 23 E C 1.798 178.339 176.600 -0.099 0.000 0.997 23 E CA 1.831 58.150 56.400 -0.136 0.000 0.801 23 E CB -0.124 29.509 29.700 -0.111 0.000 0.746 23 E HN 0.586 nan 8.360 nan 0.000 0.450 24 D N -0.131 120.227 120.400 -0.070 0.000 2.183 24 D HA -0.092 4.551 4.640 0.005 0.000 0.203 24 D C 1.074 177.344 176.300 -0.050 0.000 0.969 24 D CA 1.163 55.136 54.000 -0.044 0.000 0.842 24 D CB 0.141 40.931 40.800 -0.017 0.000 0.957 24 D HN 0.416 nan 8.370 nan 0.000 0.484 25 E N -1.506 118.643 120.200 -0.085 0.000 2.603 25 E HA 0.229 4.582 4.350 0.005 0.000 0.224 25 E C 1.461 177.781 176.600 -0.466 0.000 0.896 25 E CA 0.157 56.480 56.400 -0.128 0.000 1.224 25 E CB 1.317 31.062 29.700 0.076 0.000 1.206 25 E HN 0.138 nan 8.360 nan 0.000 0.576 26 G N 1.024 109.366 108.800 -0.764 0.000 2.834 26 G HA2 -0.023 3.939 3.960 0.005 0.000 0.198 26 G HA3 -0.023 3.939 3.960 0.005 0.000 0.198 26 G C 1.377 176.131 174.900 -0.243 0.000 1.070 26 G CA -0.164 44.305 45.100 -1.052 0.000 0.771 26 G HN 0.059 nan 8.290 nan 0.000 0.601 27 I N 1.498 121.974 120.570 -0.156 0.000 2.194 27 I HA -0.109 4.064 4.170 0.005 0.000 0.246 27 I C 2.394 178.542 176.117 0.052 0.000 1.093 27 I CA 1.422 62.733 61.300 0.018 0.000 1.355 27 I CB 0.096 38.064 38.000 -0.053 0.000 1.046 27 I HN 0.035 nan 8.210 nan 0.000 0.413 28 E N 0.289 120.483 120.200 -0.009 0.000 2.072 28 E HA -0.151 4.201 4.350 0.005 0.000 0.191 28 E C 2.379 178.988 176.600 0.015 0.000 0.985 28 E CA 1.470 57.873 56.400 0.005 0.000 0.801 28 E CB -0.407 29.283 29.700 -0.017 0.000 0.750 28 E HN 0.547 nan 8.360 nan 0.000 0.452 29 I N 1.040 121.625 120.570 0.025 0.000 2.179 29 I HA -0.316 3.857 4.170 0.005 0.000 0.242 29 I C 2.818 178.965 176.117 0.049 0.000 1.088 29 I CA 1.343 62.690 61.300 0.078 0.000 1.357 29 I CB -0.281 37.828 38.000 0.182 0.000 1.051 29 I HN 0.141 nan 8.210 nan 0.000 0.409 30 Q N 1.375 121.147 119.800 -0.046 0.000 2.124 30 Q HA -0.231 4.112 4.340 0.005 0.000 0.202 30 Q C 2.120 178.067 176.000 -0.089 0.000 0.977 30 Q CA 1.612 57.261 55.803 -0.258 0.000 0.850 30 Q CB 0.100 28.720 28.738 -0.197 0.000 0.901 30 Q HN 0.421 nan 8.270 nan 0.000 0.429 31 K N 0.056 120.530 120.400 0.122 0.000 2.155 31 K HA -0.078 4.245 4.320 0.005 0.000 0.203 31 K C 2.232 178.871 176.600 0.065 0.000 1.052 31 K CA 1.295 57.715 56.287 0.221 0.000 0.948 31 K CB -0.010 32.613 32.500 0.206 0.000 0.728 31 K HN 0.266 nan 8.250 nan 0.000 0.448 32 S N 0.269 115.948 115.700 -0.034 0.000 2.447 32 S HA -0.126 4.347 4.470 0.005 0.000 0.233 32 S C 1.622 176.068 174.600 -0.257 0.000 1.006 32 S CA 0.751 58.860 58.200 -0.151 0.000 0.957 32 S CB -0.289 62.776 63.200 -0.225 0.000 0.773 32 S HN 0.309 nan 8.310 nan 0.000 0.507 33 H N 0.830 119.843 119.070 -0.095 0.000 2.393 33 H HA 0.350 4.908 4.556 0.005 0.000 0.307 33 H C 2.063 177.338 175.328 -0.088 0.000 1.038 33 H CA 1.015 56.990 56.048 -0.122 0.000 1.351 33 H CB -0.208 29.416 29.762 -0.230 0.000 1.464 33 H HN 0.328 nan 8.280 nan 0.000 0.575 34 L N -0.101 121.117 121.223 -0.008 0.000 2.217 34 L HA 0.009 4.352 4.340 0.005 0.000 0.211 34 L C 1.799 178.724 176.870 0.092 0.000 1.107 34 L CA 0.969 55.813 54.840 0.006 0.000 0.783 34 L CB -0.238 41.567 42.059 -0.424 0.000 0.919 34 L HN 0.502 nan 8.230 nan 0.000 0.442 35 G N 0.325 109.190 108.800 0.107 0.000 3.597 35 G HA2 -0.233 3.729 3.960 0.005 0.000 0.256 35 G HA3 -0.233 3.729 3.960 0.005 0.000 0.256 35 G C -0.070 174.886 174.900 0.094 0.000 1.792 35 G CA -0.323 44.822 45.100 0.074 0.000 1.219 35 G HN 0.358 nan 8.290 nan 0.000 0.577 36 E N 0.989 121.208 120.200 0.032 0.000 2.092 36 E HA 0.555 4.907 4.350 0.005 0.000 0.271 36 E C -0.696 175.840 176.600 -0.106 0.000 0.919 36 E CA -0.703 55.680 56.400 -0.030 0.000 0.760 36 E CB 2.249 31.892 29.700 -0.096 0.000 1.106 36 E HN 0.471 nan 8.360 nan 0.000 0.408 37 L N 4.338 125.392 121.223 -0.281 0.000 2.319 37 L HA 0.109 4.452 4.340 0.005 0.000 0.280 37 L C 0.303 176.911 176.870 -0.437 0.000 1.099 37 L CA 0.322 54.679 54.840 -0.805 0.000 0.828 37 L CB 1.198 42.748 42.059 -0.849 0.000 1.150 37 L HN 0.464 nan 8.230 nan 0.000 0.442 38 V N 4.118 123.783 119.914 -0.414 0.000 2.685 38 V HA 0.466 4.589 4.120 0.005 0.000 0.244 38 V C 1.032 177.018 176.094 -0.180 0.000 1.054 38 V CA 0.843 63.038 62.300 -0.175 0.000 1.076 38 V CB -0.365 31.451 31.823 -0.011 0.000 0.725 38 V HN 0.965 nan 8.190 nan 0.000 0.467 39 G N -1.680 106.914 108.800 -0.343 0.000 2.655 39 G HA2 0.483 4.446 3.960 0.005 0.000 0.296 39 G HA3 0.483 4.446 3.960 0.005 0.000 0.296 39 G C -2.443 171.962 174.900 -0.824 0.000 1.485 39 G CA -0.370 44.410 45.100 -0.534 0.000 0.869 39 G HN -0.140 nan 8.290 nan 0.000 0.540 40 Y N 1.187 120.831 120.300 -1.093 0.000 2.322 40 Y HA 0.713 5.265 4.550 0.004 0.000 0.324 40 Y C -1.256 174.244 175.900 -0.668 0.000 1.027 40 Y CA -1.491 56.205 58.100 -0.673 0.000 1.179 40 Y CB 1.125 39.414 38.460 -0.285 0.000 1.136 40 Y HN 0.477 nan 8.280 nan 0.000 0.449 41 F N 5.322 125.428 119.950 0.259 0.000 2.579 41 F HA 0.708 5.237 4.527 0.003 0.000 0.324 41 F C -0.797 175.161 175.800 0.263 0.000 1.058 41 F CA -1.590 56.514 58.000 0.172 0.000 0.944 41 F CB 1.355 40.347 39.000 -0.013 0.000 1.245 41 F HN 0.222 nan 8.300 nan 0.000 0.477 42 F N -1.290 118.849 119.950 0.316 0.000 2.577 42 F HA 0.793 5.323 4.527 0.005 0.000 0.318 42 F C -0.154 175.734 175.800 0.145 0.000 1.065 42 F CA -1.731 56.388 58.000 0.198 0.000 0.929 42 F CB 0.671 39.775 39.000 0.173 0.000 1.237 42 F HN 0.508 nan 8.300 nan 0.000 0.468 43 S N 0.202 116.013 115.700 0.186 0.000 2.569 43 S HA 0.300 4.773 4.470 0.005 0.000 0.274 43 S C 0.211 174.831 174.600 0.033 0.000 1.353 43 S CA 0.528 58.768 58.200 0.067 0.000 1.023 43 S CB 1.602 64.858 63.200 0.092 0.000 0.876 43 S HN 0.938 nan 8.310 nan 0.000 0.540 44 E N 0.721 120.911 120.200 -0.016 0.000 3.590 44 E HA 0.359 4.712 4.350 0.005 0.000 0.223 44 E C -0.613 175.986 176.600 -0.001 0.000 1.195 44 E CA 0.102 56.495 56.400 -0.011 0.000 1.670 44 E CB 0.257 29.911 29.700 -0.077 0.000 1.578 44 E HN 0.764 nan 8.360 nan 0.000 0.763 45 I N 1.119 121.677 120.570 -0.021 0.000 2.478 45 I HA 0.678 4.851 4.170 0.005 0.000 0.287 45 I C 0.311 176.419 176.117 -0.015 0.000 1.042 45 I CA -0.197 61.095 61.300 -0.014 0.000 1.067 45 I CB 1.701 39.688 38.000 -0.022 0.000 1.233 45 I HN 0.429 nan 8.210 nan 0.000 0.431 46 G N 6.968 115.767 108.800 -0.002 0.000 2.250 46 G HA2 -0.050 3.913 3.960 0.005 0.000 0.189 46 G HA3 -0.050 3.913 3.960 0.005 0.000 0.189 46 G C -2.989 171.918 174.900 0.013 0.000 1.298 46 G CA -0.934 44.166 45.100 0.000 0.000 1.246 46 G HN 0.383 nan 8.290 nan 0.000 0.513 47 P HA 0.502 nan 4.420 nan 0.000 0.267 47 P C -0.074 177.250 177.300 0.040 0.000 1.209 47 P CA 0.061 63.178 63.100 0.028 0.000 0.763 47 P CB 0.441 32.159 31.700 0.031 0.000 0.816 48 I N 2.952 123.548 120.570 0.043 0.000 2.499 48 I HA 0.136 4.308 4.170 0.005 0.000 0.296 48 I C 0.582 176.735 176.117 0.060 0.000 0.992 48 I CA -0.555 60.778 61.300 0.055 0.000 1.297 48 I CB 0.547 38.575 38.000 0.047 0.000 1.410 48 I HN 0.463 nan 8.210 nan 0.000 0.507 49 N N 2.955 121.701 118.700 0.076 0.000 2.780 49 N HA -0.179 4.563 4.740 0.005 0.000 0.248 49 N C -0.341 175.209 175.510 0.066 0.000 1.102 49 N CA 0.726 53.816 53.050 0.067 0.000 0.697 49 N CB -0.950 37.565 38.487 0.047 0.000 1.028 49 N HN 0.705 nan 8.380 nan 0.000 0.554 50 E N 0.299 120.554 120.200 0.092 0.000 2.195 50 E HA 0.545 4.898 4.350 0.005 0.000 0.271 50 E C -0.546 176.127 176.600 0.121 0.000 0.923 50 E CA -0.677 55.777 56.400 0.091 0.000 0.790 50 E CB 1.153 30.900 29.700 0.079 0.000 1.155 50 E HN 0.043 nan 8.360 nan 0.000 0.402 51 I N 3.787 124.407 120.570 0.085 0.000 2.465 51 I HA 0.361 4.533 4.170 0.005 0.000 0.291 51 I C -0.809 175.319 176.117 0.017 0.000 1.014 51 I CA -0.808 60.549 61.300 0.095 0.000 1.093 51 I CB 1.667 39.677 38.000 0.016 0.000 1.267 51 I HN 0.312 nan 8.210 nan 0.000 0.431 52 V N 6.659 126.610 119.914 0.062 0.000 2.524 52 V HA 0.416 4.539 4.120 0.005 0.000 0.297 52 V C -0.870 175.168 176.094 -0.093 0.000 1.035 52 V CA -0.617 61.689 62.300 0.011 0.000 0.867 52 V CB 2.005 33.911 31.823 0.138 0.000 1.004 52 V HN 0.929 nan 8.190 nan 0.000 0.426 53 H N 3.472 122.279 119.070 -0.438 0.000 2.768 53 H HA 0.875 5.434 4.556 0.004 0.000 0.371 53 H C -1.247 173.913 175.328 -0.281 0.000 1.151 53 H CA -1.165 54.519 56.048 -0.606 0.000 1.165 53 H CB 2.145 31.237 29.762 -1.116 0.000 1.722 53 H HN 0.457 nan 8.280 nan 0.000 0.543 54 I N 2.195 122.574 120.570 -0.317 0.000 2.465 54 I HA 0.267 4.440 4.170 0.005 0.000 0.291 54 I C -1.316 174.594 176.117 -0.345 0.000 1.014 54 I CA -0.594 60.610 61.300 -0.160 0.000 1.093 54 I CB 1.444 39.439 38.000 -0.007 0.000 1.267 54 I HN 0.506 nan 8.210 nan 0.000 0.431 55 W N 4.360 125.634 121.300 -0.043 0.000 2.702 55 W HA 0.747 5.410 4.660 0.005 0.000 0.331 55 W C -0.300 175.986 176.519 -0.388 0.000 1.049 55 W CA -0.635 56.584 57.345 -0.210 0.000 1.230 55 W CB 1.917 31.241 29.460 -0.226 0.000 1.408 55 W HN 0.428 nan 8.180 nan 0.000 0.492 56 A N 3.190 125.774 122.820 -0.393 0.000 2.292 56 A HA 0.870 5.193 4.320 0.005 0.000 0.319 56 A C -1.635 175.549 177.584 -0.666 0.000 1.206 56 A CA -0.411 51.261 52.037 -0.608 0.000 0.835 56 A CB 0.259 18.881 19.000 -0.630 0.000 1.164 56 A HN 0.479 nan 8.150 nan 0.000 0.505 57 F N 1.189 121.090 119.950 -0.082 0.000 2.540 57 F HA 0.336 4.867 4.527 0.005 0.000 0.317 57 F C 1.641 177.498 175.800 0.094 0.000 1.104 57 F CA -0.033 57.981 58.000 0.023 0.000 0.913 57 F CB 2.350 41.370 39.000 0.032 0.000 1.170 57 F HN 0.683 nan 8.300 nan 0.000 0.450 58 S N 0.727 116.578 115.700 0.252 0.000 2.368 58 S HA -0.043 4.430 4.470 0.005 0.000 0.225 58 S C 0.606 175.410 174.600 0.340 0.000 1.030 58 S CA 1.042 59.362 58.200 0.201 0.000 0.999 58 S CB -0.406 62.869 63.200 0.125 0.000 0.844 58 S HN 0.687 nan 8.310 nan 0.000 0.459 59 S N -0.824 115.052 115.700 0.294 0.000 2.607 59 S HA 0.611 5.084 4.470 0.005 0.000 0.273 59 S C 0.254 174.754 174.600 -0.166 0.000 1.148 59 S CA -0.947 57.358 58.200 0.176 0.000 0.833 59 S CB 0.893 64.152 63.200 0.099 0.000 1.130 59 S HN 0.165 nan 8.310 nan 0.000 0.470 60 L N 0.459 121.370 121.223 -0.521 0.000 2.313 60 L HA 0.065 4.408 4.340 0.005 0.000 0.214 60 L C 1.339 178.013 176.870 -0.327 0.000 1.119 60 L CA 0.867 55.387 54.840 -0.534 0.000 0.809 60 L CB -0.443 41.235 42.059 -0.636 0.000 0.933 60 L HN 0.681 nan 8.230 nan 0.000 0.449 61 D N -0.275 119.996 120.400 -0.215 0.000 2.234 61 D HA -0.155 4.488 4.640 0.005 0.000 0.205 61 D C 1.651 177.869 176.300 -0.137 0.000 0.962 61 D CA 0.898 54.807 54.000 -0.153 0.000 0.855 61 D CB 0.150 40.893 40.800 -0.095 0.000 0.951 61 D HN 0.264 nan 8.370 nan 0.000 0.500 62 D N 0.401 120.733 120.400 -0.113 0.000 2.149 62 D HA -0.103 4.540 4.640 0.005 0.000 0.201 62 D C 2.043 178.255 176.300 -0.146 0.000 0.972 62 D CA 0.670 54.636 54.000 -0.058 0.000 0.835 62 D CB 0.223 41.047 40.800 0.039 0.000 0.966 62 D HN -0.002 nan 8.370 nan 0.000 0.476 63 R N 0.096 120.382 120.500 -0.358 0.000 2.073 63 R HA -0.109 4.234 4.340 0.005 0.000 0.234 63 R C 2.135 178.114 176.300 -0.536 0.000 1.134 63 R CA 1.546 57.117 56.100 -0.882 0.000 0.952 63 R CB -0.393 29.162 30.300 -1.241 0.000 0.850 63 R HN 0.165 nan 8.270 nan 0.000 0.433 64 A N 0.913 123.517 122.820 -0.361 0.000 1.908 64 A HA -0.212 4.111 4.320 0.005 0.000 0.218 64 A C 2.060 179.536 177.584 -0.180 0.000 1.181 64 A CA 1.694 53.585 52.037 -0.243 0.000 0.627 64 A CB -0.597 18.293 19.000 -0.185 0.000 0.818 64 A HN 0.581 nan 8.150 nan 0.000 0.445 65 E N -0.609 119.503 120.200 -0.147 0.000 2.051 65 E HA -0.193 4.160 4.350 0.005 0.000 0.192 65 E C 2.396 178.947 176.600 -0.082 0.000 0.991 65 E CA 1.118 57.464 56.400 -0.091 0.000 0.799 65 E CB -0.086 29.579 29.700 -0.058 0.000 0.748 65 E HN 0.581 nan 8.360 nan 0.000 0.449 66 R N 0.013 120.464 120.500 -0.082 0.000 2.081 66 R HA -0.060 4.283 4.340 0.005 0.000 0.235 66 R C 2.447 178.675 176.300 -0.121 0.000 1.131 66 R CA 1.136 57.212 56.100 -0.039 0.000 0.960 66 R CB -0.146 30.192 30.300 0.062 0.000 0.856 66 R HN 0.061 nan 8.270 nan 0.000 0.436 67 R N 0.109 120.495 120.500 -0.190 0.000 2.148 67 R HA 0.002 4.345 4.340 0.005 0.000 0.227 67 R C 2.190 178.374 176.300 -0.194 0.000 1.103 67 R CA 1.015 56.980 56.100 -0.226 0.000 0.983 67 R CB -0.148 30.014 30.300 -0.230 0.000 0.874 67 R HN 0.199 nan 8.270 nan 0.000 0.451 68 A N 1.230 123.961 122.820 -0.149 0.000 1.929 68 A HA -0.115 4.208 4.320 0.005 0.000 0.216 68 A C 2.025 179.534 177.584 -0.125 0.000 1.176 68 A CA 0.918 52.888 52.037 -0.112 0.000 0.628 68 A CB -0.192 18.758 19.000 -0.084 0.000 0.816 68 A HN 0.177 nan 8.150 nan 0.000 0.444 69 R N -1.250 119.167 120.500 -0.137 0.000 2.090 69 R HA 0.052 4.395 4.340 0.005 0.000 0.228 69 R C 1.012 177.051 176.300 -0.436 0.000 1.110 69 R CA 0.434 56.446 56.100 -0.147 0.000 0.973 69 R CB -0.617 29.688 30.300 0.008 0.000 0.869 69 R HN 0.491 nan 8.270 nan 0.000 0.440 73 D N 2.379 122.765 120.400 -0.023 0.000 2.412 73 D HA 0.159 4.802 4.640 0.005 0.000 0.257 73 D C -1.105 175.280 176.300 0.142 0.000 1.217 73 D CA -0.871 53.165 54.000 0.060 0.000 0.897 73 D CB 1.317 42.136 40.800 0.031 0.000 1.132 73 D HN 0.240 nan 8.370 nan 0.000 0.493 74 P HA -0.123 nan 4.420 nan 0.000 0.222 74 P C 1.036 178.408 177.300 0.120 0.000 1.147 74 P CA 0.762 63.921 63.100 0.098 0.000 0.790 74 P CB 0.407 32.147 31.700 0.067 0.000 0.780 75 R N -1.392 119.202 120.500 0.158 0.000 2.115 75 R HA -0.042 4.301 4.340 0.005 0.000 0.226 75 R C 2.443 178.895 176.300 0.254 0.000 1.100 75 R CA 1.014 57.217 56.100 0.172 0.000 0.980 75 R CB -0.673 29.727 30.300 0.167 0.000 0.875 75 R HN 0.344 nan 8.270 nan 0.000 0.445 76 W N 1.469 122.814 121.300 0.075 0.000 2.409 76 W HA -0.090 4.574 4.660 0.006 0.000 0.299 76 W C 1.228 177.829 176.519 0.136 0.000 1.203 76 W CA 0.958 58.370 57.345 0.111 0.000 1.298 76 W CB 0.059 29.531 29.460 0.020 0.000 1.127 76 W HN 0.051 nan 8.180 nan 0.000 0.528 77 L N 0.612 121.900 121.223 0.109 0.000 2.201 77 L HA -0.184 4.159 4.340 0.005 0.000 0.212 77 L C 2.414 179.243 176.870 -0.067 0.000 1.105 77 L CA 1.143 55.968 54.840 -0.025 0.000 0.775 77 L CB -0.929 41.151 42.059 0.035 0.000 0.913 77 L HN -0.171 nan 8.230 nan 0.000 0.440 78 S N -0.414 115.286 115.700 -0.000 0.000 2.436 78 S HA -0.081 4.392 4.470 0.005 0.000 0.228 78 S C 1.640 176.218 174.600 -0.037 0.000 1.014 78 S CA 0.704 58.898 58.200 -0.009 0.000 0.950 78 S CB -0.158 63.065 63.200 0.038 0.000 0.784 78 S HN 0.400 nan 8.310 nan 0.000 0.504 79 F N 2.594 122.427 119.950 -0.195 0.000 2.179 79 F HA 0.177 4.707 4.527 0.005 0.000 0.292 79 F C 1.649 177.232 175.800 -0.362 0.000 1.089 79 F CA 0.642 58.485 58.000 -0.262 0.000 1.295 79 F CB -0.576 38.249 39.000 -0.290 0.000 1.041 79 F HN 0.014 nan 8.300 nan 0.000 0.487 80 L N 0.854 121.613 121.223 -0.774 0.000 2.054 80 L HA -0.258 4.085 4.340 0.005 0.000 0.220 80 L C -0.448 176.056 176.870 -0.609 0.000 1.081 80 L CA 2.061 56.424 54.840 -0.795 0.000 0.780 80 L CB -2.383 39.351 42.059 -0.542 0.000 0.893 80 L HN 0.160 nan 8.230 nan 0.000 0.438 81 P HA -0.173 nan 4.420 nan 0.000 0.223 81 P C 1.062 178.172 177.300 -0.317 0.000 1.144 81 P CA 1.325 64.249 63.100 -0.294 0.000 0.783 81 P CB -0.030 31.548 31.700 -0.203 0.000 0.771 82 K N -0.672 119.441 120.400 -0.478 0.000 2.432 82 K HA 0.080 4.403 4.320 0.005 0.000 0.196 82 K C 1.627 178.002 176.600 -0.376 0.000 1.038 82 K CA 0.902 56.941 56.287 -0.414 0.000 0.986 82 K CB -0.082 32.137 32.500 -0.468 0.000 0.782 82 K HN 0.340 nan 8.250 nan 0.000 0.485 83 I N -4.074 116.230 120.570 -0.442 0.000 4.557 83 I HA 0.176 4.348 4.170 0.005 0.000 0.333 83 I C 1.842 177.878 176.117 -0.136 0.000 1.332 83 I CA -0.424 60.746 61.300 -0.216 0.000 1.240 83 I CB 0.201 38.073 38.000 -0.212 0.000 1.312 83 I HN -0.182 nan 8.210 nan 0.000 0.457 84 R N 1.910 122.282 120.500 -0.213 0.000 2.127 84 R HA -0.139 4.203 4.340 0.005 0.000 0.238 84 R C 0.845 177.084 176.300 -0.102 0.000 1.134 84 R CA 2.234 58.239 56.100 -0.159 0.000 0.975 84 R CB -0.047 30.147 30.300 -0.175 0.000 0.865 84 R HN 0.419 nan 8.270 nan 0.000 0.447 85 D N -0.386 119.963 120.400 -0.086 0.000 2.369 85 D HA 0.032 4.675 4.640 0.005 0.000 0.211 85 D C 1.389 177.673 176.300 -0.026 0.000 1.077 85 D CA 0.184 54.152 54.000 -0.054 0.000 0.842 85 D CB 0.491 41.259 40.800 -0.053 0.000 0.947 85 D HN 0.301 nan 8.370 nan 0.000 0.509 86 L N 0.145 121.365 121.223 -0.005 0.000 2.375 86 L HA 0.203 4.546 4.340 0.005 0.000 0.215 86 L C 0.922 177.809 176.870 0.027 0.000 1.108 86 L CA 0.423 55.288 54.840 0.042 0.000 0.830 86 L CB 0.337 42.477 42.059 0.136 0.000 0.959 86 L HN -0.155 nan 8.230 nan 0.000 0.457 87 I N 0.053 120.621 120.570 -0.003 0.000 2.325 87 I HA 0.041 4.214 4.170 0.005 0.000 0.291 87 I C 0.897 176.988 176.117 -0.043 0.000 1.019 87 I CA 0.052 61.322 61.300 -0.050 0.000 1.302 87 I CB 1.549 39.449 38.000 -0.167 0.000 1.401 87 I HN 0.117 nan 8.210 nan 0.000 0.485 88 E N 4.255 124.446 120.200 -0.014 0.000 2.132 88 E HA 0.130 4.482 4.350 0.005 0.000 0.193 88 E C -0.271 176.330 176.600 0.001 0.000 0.951 88 E CA 0.695 57.091 56.400 -0.006 0.000 0.843 88 E CB 0.600 30.305 29.700 0.008 0.000 0.807 88 E HN 0.367 nan 8.360 nan 0.000 0.467 89 V N 0.526 120.455 119.914 0.025 0.000 2.789 89 V HA 0.724 4.847 4.120 0.005 0.000 0.311 89 V C -0.705 175.446 176.094 0.095 0.000 1.073 89 V CA -0.781 61.546 62.300 0.045 0.000 0.921 89 V CB 1.726 33.579 31.823 0.051 0.000 1.009 89 V HN 0.259 nan 8.190 nan 0.000 0.426 90 A N 3.345 126.231 122.820 0.109 0.000 2.593 90 A HA 1.036 5.359 4.320 0.005 0.000 0.290 90 A C -1.033 176.660 177.584 0.182 0.000 1.126 90 A CA -0.450 51.725 52.037 0.230 0.000 0.695 90 A CB 2.283 21.404 19.000 0.202 0.000 1.290 90 A HN 1.093 nan 8.150 nan 0.000 0.414 91 E N 0.151 120.484 120.200 0.220 0.000 2.392 91 E HA 0.511 4.864 4.350 0.005 0.000 0.281 91 E C -1.891 174.783 176.600 0.124 0.000 1.088 91 E CA -0.939 55.543 56.400 0.137 0.000 0.850 91 E CB 1.287 31.042 29.700 0.092 0.000 1.267 91 E HN 0.769 nan 8.360 nan 0.000 0.438 92 N N 0.728 119.481 118.700 0.089 0.000 2.416 92 N HA 0.531 5.274 4.740 0.005 0.000 0.276 92 N C -1.514 174.029 175.510 0.056 0.000 1.261 92 N CA -0.878 52.211 53.050 0.065 0.000 0.790 92 N CB 2.439 40.971 38.487 0.076 0.000 1.554 92 N HN 0.723 nan 8.380 nan 0.000 0.481 93 K N 0.072 120.508 120.400 0.060 0.000 2.532 93 K HA 0.564 4.887 4.320 0.005 0.000 0.265 93 K C -1.098 175.563 176.600 0.102 0.000 0.948 93 K CA -0.896 55.432 56.287 0.069 0.000 0.842 93 K CB 1.642 34.178 32.500 0.060 0.000 1.392 93 K HN 0.284 nan 8.250 nan 0.000 0.436 97 P HA 0.312 nan 4.420 nan 0.000 0.279 97 P C -0.853 176.287 177.300 -0.266 0.000 1.239 97 P CA -0.500 62.463 63.100 -0.227 0.000 0.789 97 P CB 1.134 32.740 31.700 -0.157 0.000 0.933 98 A N 3.103 125.666 122.820 -0.427 0.000 2.366 98 A HA 0.157 4.480 4.320 0.005 0.000 0.249 98 A C 1.533 178.767 177.584 -0.583 0.000 1.084 98 A CA -0.425 51.220 52.037 -0.653 0.000 0.794 98 A CB 0.170 18.368 19.000 -1.337 0.000 1.034 98 A HN 0.578 nan 8.150 nan 0.000 0.491 99 R N -0.103 120.125 120.500 -0.454 0.000 2.159 99 R HA -0.161 4.181 4.340 0.005 0.000 0.237 99 R C 0.664 176.894 176.300 -0.116 0.000 1.131 99 R CA 2.091 58.081 56.100 -0.185 0.000 0.982 99 R CB -0.449 29.838 30.300 -0.023 0.000 0.868 99 R HN 0.837 nan 8.270 nan 0.000 0.453 100 F N -1.479 118.454 119.950 -0.030 0.000 2.645 100 F HA 0.378 4.905 4.527 -0.001 0.000 0.300 100 F C 0.311 176.087 175.800 -0.040 0.000 1.115 100 F CA -0.856 57.126 58.000 -0.030 0.000 1.355 100 F CB -0.013 38.971 39.000 -0.028 0.000 1.026 100 F HN -0.275 nan 8.300 nan 0.000 0.536 101 S N 1.607 117.187 115.700 -0.200 0.000 2.537 101 S HA 0.343 4.815 4.470 0.005 0.000 0.275 101 S C -1.213 173.346 174.600 -0.068 0.000 1.272 101 S CA -1.145 56.965 58.200 -0.151 0.000 1.050 101 S CB 1.074 64.106 63.200 -0.279 0.000 0.961 101 S HN 0.015 nan 8.310 nan 0.000 0.496 102 P HA 0.021 nan 4.420 nan 0.000 0.216 102 P C 0.139 177.429 177.300 -0.016 0.000 1.153 102 P CA 0.812 63.904 63.100 -0.012 0.000 0.848 102 P CB 0.069 31.765 31.700 -0.007 0.000 0.787 103 L N 0.000 121.188 121.223 -0.058 0.000 2.949 103 L HA 0.000 4.343 4.340 0.005 0.000 0.249 103 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 103 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502