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_E 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 0.000 175.701 175.800 -0.165 0.000 0.967 2 F CA 0.000 58.006 58.000 0.011 0.000 1.383 2 F CB 0.000 39.056 39.000 0.093 0.000 1.145 3 Y N 1.396 121.855 120.300 0.265 0.000 2.328 3 Y HA 0.431 4.979 4.550 -0.003 0.000 0.336 3 Y C -0.245 175.789 175.900 0.224 0.000 0.960 3 Y CA -0.956 57.257 58.100 0.189 0.000 1.134 3 Y CB 1.988 40.495 38.460 0.077 0.000 1.166 3 Y HN 0.499 nan 8.280 nan 0.000 0.464 4 E N 4.624 125.038 120.200 0.358 0.000 2.156 4 E HA 0.536 4.885 4.350 -0.002 0.000 0.279 4 E C -1.383 175.345 176.600 0.212 0.000 0.965 4 E CA -0.430 56.150 56.400 0.300 0.000 0.789 4 E CB 0.778 30.706 29.700 0.381 0.000 1.098 4 E HN 0.649 nan 8.360 nan 0.000 0.397 5 I N 5.197 125.842 120.570 0.125 0.000 2.355 5 I HA 0.370 4.539 4.170 -0.002 0.000 0.288 5 I C -0.084 176.011 176.117 -0.038 0.000 0.999 5 I CA -0.725 60.596 61.300 0.036 0.000 1.163 5 I CB 1.380 39.411 38.000 0.051 0.000 1.316 5 I HN 0.408 nan 8.210 nan 0.000 0.454 6 R N 4.247 124.623 120.500 -0.207 0.000 2.393 6 R HA 0.607 4.946 4.340 -0.002 0.000 0.310 6 R C -0.852 175.252 176.300 -0.328 0.000 0.968 6 R CA -0.572 55.362 56.100 -0.276 0.000 0.867 6 R CB 1.996 31.996 30.300 -0.501 0.000 1.124 6 R HN 0.448 nan 8.270 nan 0.000 0.450 7 T N 3.477 117.948 114.554 -0.138 0.000 2.840 7 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 7 T C -1.195 173.581 174.700 0.127 0.000 0.991 7 T CA -0.596 61.461 62.100 -0.071 0.000 0.964 7 T CB 0.522 69.403 68.868 0.021 0.000 0.954 7 T HN 0.256 nan 8.240 nan 0.000 0.438 8 Y N 1.147 121.499 120.300 0.086 0.000 2.509 8 Y HA 0.646 5.195 4.550 -0.002 0.000 0.341 8 Y C 0.414 176.323 175.900 0.015 0.000 1.038 8 Y CA -1.979 56.152 58.100 0.052 0.000 1.089 8 Y CB 1.270 39.755 38.460 0.041 0.000 1.241 8 Y HN 0.426 nan 8.280 nan 0.000 0.468 9 R N 3.007 123.617 120.500 0.182 0.000 2.360 9 R HA 0.608 4.947 4.340 -0.002 0.000 0.318 9 R C -1.395 174.940 176.300 0.058 0.000 0.950 9 R CA -0.339 55.818 56.100 0.094 0.000 0.837 9 R CB 0.550 30.892 30.300 0.071 0.000 1.165 9 R HN 0.789 nan 8.270 nan 0.000 0.458 10 L N 2.412 123.652 121.223 0.028 0.000 2.448 10 L HA 0.389 4.728 4.340 -0.002 0.000 0.258 10 L C 0.655 177.534 176.870 0.015 0.000 1.104 10 L CA -0.928 53.913 54.840 0.002 0.000 0.800 10 L CB 0.544 42.580 42.059 -0.039 0.000 1.241 10 L HN 0.435 nan 8.230 nan 0.000 0.472 11 K N 1.953 122.361 120.400 0.014 0.000 2.436 11 K HA -0.065 4.254 4.320 -0.002 0.000 0.275 11 K C -0.295 176.318 176.600 0.021 0.000 0.999 11 K CA -0.018 56.279 56.287 0.016 0.000 0.980 11 K CB 0.380 32.889 32.500 0.014 0.000 0.919 11 K HN 0.548 nan 8.250 nan 0.000 0.484 12 N N 2.056 120.768 118.700 0.021 0.000 2.374 12 N HA -0.032 4.707 4.740 -0.002 0.000 0.269 12 N C 0.632 176.157 175.510 0.025 0.000 1.310 12 N CA 1.761 54.826 53.050 0.024 0.000 0.877 12 N CB -0.088 38.412 38.487 0.022 0.000 1.096 12 N HN 0.744 nan 8.380 nan 0.000 0.484 13 G N 1.895 110.713 108.800 0.030 0.000 2.157 13 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.239 13 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.239 13 G C 0.715 175.634 174.900 0.031 0.000 0.982 13 G CA 0.346 45.463 45.100 0.029 0.000 0.650 13 G HN 0.922 nan 8.290 nan 0.000 0.527 14 A N -0.152 122.689 122.820 0.036 0.000 2.218 14 A HA 0.580 4.899 4.320 -0.002 0.000 0.209 14 A C 2.181 179.812 177.584 0.078 0.000 1.168 14 A CA 1.088 53.157 52.037 0.054 0.000 0.804 14 A CB -0.214 18.820 19.000 0.057 0.000 0.834 14 A HN 0.604 nan 8.150 nan 0.000 0.482 15 I N 0.441 121.041 120.570 0.049 0.000 2.151 15 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 15 I C -0.531 175.605 176.117 0.032 0.000 1.080 15 I CA 1.660 62.986 61.300 0.043 0.000 1.339 15 I CB -1.112 36.895 38.000 0.011 0.000 1.039 15 I HN 0.213 nan 8.210 nan 0.000 0.409 16 P HA -0.179 nan 4.420 nan 0.000 0.215 16 P C 1.505 178.809 177.300 0.006 0.000 1.157 16 P CA 1.922 64.997 63.100 -0.042 0.000 0.868 16 P CB -0.036 31.645 31.700 -0.031 0.000 0.788 17 A N -1.360 121.484 122.820 0.041 0.000 1.877 17 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 17 A C 2.327 179.957 177.584 0.078 0.000 1.186 17 A CA 1.654 53.719 52.037 0.046 0.000 0.620 17 A CB -1.961 17.067 19.000 0.047 0.000 0.822 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 Y N 0.556 120.859 120.300 0.004 0.000 2.097 18 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 18 Y C 1.980 177.905 175.900 0.040 0.000 1.152 18 Y CA 2.070 60.195 58.100 0.042 0.000 1.136 18 Y CB -0.372 38.134 38.460 0.077 0.000 0.975 18 Y HN 0.204 nan 8.280 nan 0.000 0.498 19 L N 0.403 121.737 121.223 0.185 0.000 2.131 19 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 19 L C 2.647 179.465 176.870 -0.087 0.000 1.092 19 L CA 1.677 56.524 54.840 0.013 0.000 0.759 19 L CB -0.553 41.477 42.059 -0.048 0.000 0.903 19 L HN 0.228 nan 8.230 nan 0.000 0.435 20 K N 0.000 120.368 120.400 -0.053 0.000 2.025 20 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 20 K C 2.097 178.669 176.600 -0.046 0.000 1.049 20 K CA 1.373 57.630 56.287 -0.050 0.000 0.933 20 K CB -0.077 32.406 32.500 -0.028 0.000 0.714 20 K HN 0.116 nan 8.250 nan 0.000 0.438 21 V N 0.814 120.710 119.914 -0.030 0.000 2.515 21 V HA -0.151 3.968 4.120 -0.002 0.000 0.250 21 V C 2.045 178.184 176.094 0.076 0.000 1.058 21 V CA 1.254 63.578 62.300 0.040 0.000 1.064 21 V CB 0.179 32.035 31.823 0.056 0.000 0.675 21 V HN 0.174 nan 8.190 nan 0.000 0.461 22 V N 0.270 120.147 119.914 -0.061 0.000 2.307 22 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 22 V C 2.434 178.409 176.094 -0.199 0.000 1.045 22 V CA 2.448 64.659 62.300 -0.148 0.000 1.024 22 V CB -0.593 31.044 31.823 -0.310 0.000 0.651 22 V HN 0.762 nan 8.190 nan 0.000 0.449 23 E N 0.066 120.163 120.200 -0.171 0.000 2.077 23 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 23 E C 1.754 178.291 176.600 -0.105 0.000 0.989 23 E CA 1.771 58.085 56.400 -0.143 0.000 0.800 23 E CB -0.103 29.526 29.700 -0.118 0.000 0.746 23 E HN 0.591 nan 8.360 nan 0.000 0.452 24 D N -0.060 120.294 120.400 -0.078 0.000 2.194 24 D HA -0.079 4.560 4.640 -0.002 0.000 0.204 24 D C 1.060 177.324 176.300 -0.060 0.000 0.964 24 D CA 1.092 55.061 54.000 -0.051 0.000 0.846 24 D CB 0.156 40.943 40.800 -0.022 0.000 0.962 24 D HN 0.404 nan 8.370 nan 0.000 0.490 25 E N -1.359 118.779 120.200 -0.103 0.000 2.639 25 E HA 0.231 4.580 4.350 -0.002 0.000 0.225 25 E C 1.427 177.719 176.600 -0.513 0.000 0.921 25 E CA 0.119 56.427 56.400 -0.154 0.000 1.184 25 E CB 1.397 31.130 29.700 0.055 0.000 1.160 25 E HN 0.140 nan 8.360 nan 0.000 0.547 26 G N 0.985 109.306 108.800 -0.800 0.000 2.780 26 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.198 26 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.198 26 G C 1.364 176.132 174.900 -0.220 0.000 1.067 26 G CA -0.171 44.311 45.100 -1.030 0.000 0.765 26 G HN 0.060 nan 8.290 nan 0.000 0.581 27 I N 1.493 121.976 120.570 -0.145 0.000 2.208 27 I HA -0.099 4.070 4.170 -0.002 0.000 0.245 27 I C 2.395 178.545 176.117 0.055 0.000 1.097 27 I CA 1.436 62.752 61.300 0.026 0.000 1.363 27 I CB 0.105 38.078 38.000 -0.045 0.000 1.051 27 I HN 0.030 nan 8.210 nan 0.000 0.413 28 E N 0.329 120.524 120.200 -0.008 0.000 2.072 28 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 28 E C 2.370 178.979 176.600 0.015 0.000 0.985 28 E CA 1.510 57.914 56.400 0.006 0.000 0.801 28 E CB -0.423 29.267 29.700 -0.017 0.000 0.750 28 E HN 0.551 nan 8.360 nan 0.000 0.452 29 I N 1.037 121.621 120.570 0.025 0.000 2.226 29 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 29 I C 2.811 178.953 176.117 0.043 0.000 1.100 29 I CA 1.315 62.660 61.300 0.074 0.000 1.374 29 I CB -0.278 37.828 38.000 0.178 0.000 1.057 29 I HN 0.139 nan 8.210 nan 0.000 0.413 30 Q N 1.406 121.170 119.800 -0.061 0.000 2.079 30 Q HA -0.226 4.113 4.340 -0.002 0.000 0.200 30 Q C 2.130 178.077 176.000 -0.089 0.000 0.974 30 Q CA 1.589 57.231 55.803 -0.269 0.000 0.840 30 Q CB 0.107 28.725 28.738 -0.200 0.000 0.898 30 Q HN 0.416 nan 8.270 nan 0.000 0.430 31 K N 0.089 120.562 120.400 0.122 0.000 2.148 31 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 31 K C 2.224 178.864 176.600 0.067 0.000 1.050 31 K CA 1.309 57.730 56.287 0.224 0.000 0.942 31 K CB -0.015 32.612 32.500 0.212 0.000 0.724 31 K HN 0.266 nan 8.250 nan 0.000 0.446 32 S N 0.266 115.948 115.700 -0.029 0.000 2.474 32 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 32 S C 1.616 176.065 174.600 -0.251 0.000 0.997 32 S CA 0.771 58.886 58.200 -0.143 0.000 0.949 32 S CB -0.303 62.771 63.200 -0.210 0.000 0.766 32 S HN 0.309 nan 8.310 nan 0.000 0.517 33 H N 0.844 119.857 119.070 -0.096 0.000 2.393 33 H HA 0.346 4.902 4.556 -0.001 0.000 0.307 33 H C 2.072 177.349 175.328 -0.085 0.000 1.038 33 H CA 1.028 57.004 56.048 -0.121 0.000 1.351 33 H CB -0.217 29.408 29.762 -0.229 0.000 1.464 33 H HN 0.328 nan 8.280 nan 0.000 0.575 34 L N -0.077 121.144 121.223 -0.003 0.000 2.217 34 L HA 0.003 4.342 4.340 -0.002 0.000 0.211 34 L C 1.791 178.717 176.870 0.093 0.000 1.107 34 L CA 0.978 55.826 54.840 0.015 0.000 0.783 34 L CB -0.262 41.552 42.059 -0.407 0.000 0.919 34 L HN 0.504 nan 8.230 nan 0.000 0.442 35 G N 0.331 109.194 108.800 0.104 0.000 3.597 35 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.256 35 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.256 35 G C -0.113 174.842 174.900 0.092 0.000 1.792 35 G CA -0.322 44.820 45.100 0.070 0.000 1.219 35 G HN 0.358 nan 8.290 nan 0.000 0.577 36 E N 0.953 121.167 120.200 0.023 0.000 2.092 36 E HA 0.558 4.907 4.350 -0.002 0.000 0.271 36 E C -0.684 175.847 176.600 -0.116 0.000 0.919 36 E CA -0.711 55.667 56.400 -0.036 0.000 0.760 36 E CB 2.293 31.933 29.700 -0.100 0.000 1.106 36 E HN 0.485 nan 8.360 nan 0.000 0.408 37 L N 4.427 125.471 121.223 -0.297 0.000 2.319 37 L HA 0.109 4.448 4.340 -0.002 0.000 0.280 37 L C 0.290 176.891 176.870 -0.449 0.000 1.099 37 L CA 0.318 54.664 54.840 -0.824 0.000 0.828 37 L CB 1.166 42.708 42.059 -0.863 0.000 1.150 37 L HN 0.482 nan 8.230 nan 0.000 0.442 38 V N 4.255 123.914 119.914 -0.425 0.000 2.599 38 V HA 0.447 4.566 4.120 -0.002 0.000 0.245 38 V C 1.056 177.039 176.094 -0.186 0.000 1.046 38 V CA 0.920 63.111 62.300 -0.181 0.000 1.065 38 V CB -0.355 31.459 31.823 -0.014 0.000 0.703 38 V HN 0.961 nan 8.190 nan 0.000 0.464 39 G N -1.825 106.765 108.800 -0.350 0.000 2.616 39 G HA2 0.493 4.452 3.960 -0.002 0.000 0.294 39 G HA3 0.493 4.452 3.960 -0.002 0.000 0.294 39 G C -2.453 171.960 174.900 -0.812 0.000 1.489 39 G CA -0.360 44.412 45.100 -0.546 0.000 0.836 39 G HN -0.142 nan 8.290 nan 0.000 0.527 40 Y N 1.052 120.692 120.300 -1.101 0.000 2.322 40 Y HA 0.704 5.254 4.550 0.000 0.000 0.324 40 Y C -1.277 174.224 175.900 -0.666 0.000 1.027 40 Y CA -1.460 56.240 58.100 -0.666 0.000 1.179 40 Y CB 1.129 39.420 38.460 -0.282 0.000 1.136 40 Y HN 0.478 nan 8.280 nan 0.000 0.449 41 F N 5.279 125.388 119.950 0.265 0.000 2.593 41 F HA 0.714 5.240 4.527 -0.002 0.000 0.320 41 F C -0.813 175.153 175.800 0.277 0.000 1.060 41 F CA -1.596 56.515 58.000 0.184 0.000 0.940 41 F CB 1.385 40.385 39.000 -0.001 0.000 1.268 41 F HN 0.222 nan 8.300 nan 0.000 0.475 42 F N -1.247 118.894 119.950 0.317 0.000 2.588 42 F HA 0.789 5.314 4.527 -0.004 0.000 0.314 42 F C -0.171 175.715 175.800 0.144 0.000 1.069 42 F CA -1.686 56.432 58.000 0.197 0.000 0.931 42 F CB 0.734 39.837 39.000 0.172 0.000 1.260 42 F HN 0.514 nan 8.300 nan 0.000 0.465 43 S N 0.258 116.082 115.700 0.207 0.000 2.569 43 S HA 0.306 4.775 4.470 -0.002 0.000 0.274 43 S C 0.208 174.836 174.600 0.047 0.000 1.353 43 S CA 0.555 58.803 58.200 0.081 0.000 1.023 43 S CB 1.619 64.878 63.200 0.099 0.000 0.876 43 S HN 0.945 nan 8.310 nan 0.000 0.540 44 E N 0.719 120.914 120.200 -0.008 0.000 3.590 44 E HA 0.352 4.701 4.350 -0.002 0.000 0.223 44 E C -0.620 175.980 176.600 0.001 0.000 1.195 44 E CA 0.090 56.486 56.400 -0.008 0.000 1.670 44 E CB 0.261 29.916 29.700 -0.076 0.000 1.578 44 E HN 0.761 nan 8.360 nan 0.000 0.763 45 I N 1.206 121.765 120.570 -0.019 0.000 2.468 45 I HA 0.683 4.853 4.170 -0.002 0.000 0.285 45 I C 0.285 176.394 176.117 -0.013 0.000 1.039 45 I CA -0.191 61.101 61.300 -0.012 0.000 1.074 45 I CB 1.631 39.618 38.000 -0.022 0.000 1.228 45 I HN 0.428 nan 8.210 nan 0.000 0.436 46 G N 6.997 115.797 108.800 0.000 0.000 2.217 46 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.173 46 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.173 46 G C -2.996 171.913 174.900 0.015 0.000 1.324 46 G CA -0.900 44.202 45.100 0.002 0.000 1.225 46 G HN 0.369 nan 8.290 nan 0.000 0.494 47 P HA 0.505 nan 4.420 nan 0.000 0.267 47 P C -0.111 177.215 177.300 0.042 0.000 1.209 47 P CA 0.078 63.196 63.100 0.030 0.000 0.763 47 P CB 0.464 32.184 31.700 0.033 0.000 0.816 48 I N 2.976 123.573 120.570 0.044 0.000 2.499 48 I HA 0.139 4.308 4.170 -0.002 0.000 0.296 48 I C 0.612 176.766 176.117 0.061 0.000 0.992 48 I CA -0.544 60.790 61.300 0.056 0.000 1.297 48 I CB 0.570 38.599 38.000 0.048 0.000 1.410 48 I HN 0.461 nan 8.210 nan 0.000 0.507 49 N N 2.801 121.547 118.700 0.077 0.000 2.776 49 N HA -0.182 4.557 4.740 -0.002 0.000 0.249 49 N C -0.313 175.237 175.510 0.066 0.000 1.111 49 N CA 0.740 53.831 53.050 0.067 0.000 0.711 49 N CB -0.977 37.538 38.487 0.047 0.000 1.065 49 N HN 0.702 nan 8.380 nan 0.000 0.556 50 E N 0.320 120.575 120.200 0.092 0.000 2.191 50 E HA 0.524 4.873 4.350 -0.002 0.000 0.274 50 E C -0.508 176.163 176.600 0.118 0.000 0.948 50 E CA -0.666 55.788 56.400 0.091 0.000 0.802 50 E CB 1.105 30.854 29.700 0.081 0.000 1.137 50 E HN 0.034 nan 8.360 nan 0.000 0.397 51 I N 3.865 124.482 120.570 0.078 0.000 2.465 51 I HA 0.356 4.526 4.170 -0.002 0.000 0.291 51 I C -0.753 175.370 176.117 0.010 0.000 1.014 51 I CA -0.819 60.529 61.300 0.079 0.000 1.093 51 I CB 1.651 39.635 38.000 -0.028 0.000 1.267 51 I HN 0.312 nan 8.210 nan 0.000 0.431 52 V N 6.644 126.595 119.914 0.062 0.000 2.524 52 V HA 0.402 4.521 4.120 -0.002 0.000 0.297 52 V C -0.837 175.211 176.094 -0.077 0.000 1.035 52 V CA -0.631 61.681 62.300 0.021 0.000 0.867 52 V CB 1.930 33.841 31.823 0.148 0.000 1.004 52 V HN 0.925 nan 8.190 nan 0.000 0.426 53 H N 3.458 122.269 119.070 -0.433 0.000 2.690 53 H HA 0.876 5.431 4.556 -0.002 0.000 0.368 53 H C -1.233 173.933 175.328 -0.271 0.000 1.150 53 H CA -1.169 54.519 56.048 -0.601 0.000 1.174 53 H CB 2.151 31.238 29.762 -1.125 0.000 1.684 53 H HN 0.459 nan 8.280 nan 0.000 0.538 54 I N 2.311 122.690 120.570 -0.318 0.000 2.465 54 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 54 I C -1.298 174.609 176.117 -0.349 0.000 1.014 54 I CA -0.585 60.618 61.300 -0.162 0.000 1.093 54 I CB 1.366 39.361 38.000 -0.008 0.000 1.267 54 I HN 0.507 nan 8.210 nan 0.000 0.431 55 W N 4.392 125.662 121.300 -0.050 0.000 2.736 55 W HA 0.755 5.414 4.660 -0.001 0.000 0.335 55 W C -0.285 176.003 176.519 -0.384 0.000 1.059 55 W CA -0.640 56.575 57.345 -0.216 0.000 1.226 55 W CB 1.878 31.201 29.460 -0.229 0.000 1.416 55 W HN 0.425 nan 8.180 nan 0.000 0.505 56 A N 3.016 125.592 122.820 -0.407 0.000 2.305 56 A HA 0.885 5.204 4.320 -0.002 0.000 0.322 56 A C -1.665 175.505 177.584 -0.691 0.000 1.187 56 A CA -0.414 51.254 52.037 -0.616 0.000 0.825 56 A CB 0.310 18.930 19.000 -0.633 0.000 1.164 56 A HN 0.480 nan 8.150 nan 0.000 0.498 57 F N 1.054 120.956 119.950 -0.079 0.000 2.556 57 F HA 0.327 4.854 4.527 0.001 0.000 0.314 57 F C 1.590 177.450 175.800 0.100 0.000 1.106 57 F CA -0.066 57.949 58.000 0.025 0.000 0.911 57 F CB 2.380 41.399 39.000 0.032 0.000 1.190 57 F HN 0.672 nan 8.300 nan 0.000 0.448 58 S N 0.589 116.444 115.700 0.258 0.000 2.382 58 S HA -0.030 4.439 4.470 -0.002 0.000 0.228 58 S C 0.572 175.381 174.600 0.349 0.000 1.027 58 S CA 1.018 59.344 58.200 0.210 0.000 0.991 58 S CB -0.403 62.873 63.200 0.127 0.000 0.823 58 S HN 0.679 nan 8.310 nan 0.000 0.469 59 S N -0.812 115.058 115.700 0.283 0.000 2.607 59 S HA 0.605 5.074 4.470 -0.002 0.000 0.273 59 S C 0.219 174.692 174.600 -0.212 0.000 1.148 59 S CA -0.960 57.316 58.200 0.128 0.000 0.833 59 S CB 0.862 64.108 63.200 0.076 0.000 1.130 59 S HN 0.146 nan 8.310 nan 0.000 0.470 60 L N 0.458 121.345 121.223 -0.560 0.000 2.313 60 L HA 0.056 4.395 4.340 -0.002 0.000 0.214 60 L C 1.318 177.989 176.870 -0.332 0.000 1.119 60 L CA 0.882 55.397 54.840 -0.541 0.000 0.809 60 L CB -0.464 41.216 42.059 -0.632 0.000 0.933 60 L HN 0.679 nan 8.230 nan 0.000 0.449 61 D N -0.235 120.031 120.400 -0.224 0.000 2.234 61 D HA -0.159 4.480 4.640 -0.002 0.000 0.205 61 D C 1.669 177.886 176.300 -0.139 0.000 0.962 61 D CA 0.937 54.844 54.000 -0.156 0.000 0.855 61 D CB 0.127 40.868 40.800 -0.098 0.000 0.951 61 D HN 0.270 nan 8.370 nan 0.000 0.500 62 D N 0.429 120.760 120.400 -0.116 0.000 2.149 62 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 62 D C 2.047 178.261 176.300 -0.143 0.000 0.972 62 D CA 0.724 54.689 54.000 -0.059 0.000 0.835 62 D CB 0.214 41.036 40.800 0.037 0.000 0.966 62 D HN 0.004 nan 8.370 nan 0.000 0.476 63 R N 0.082 120.373 120.500 -0.349 0.000 2.073 63 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 63 R C 2.141 178.130 176.300 -0.518 0.000 1.134 63 R CA 1.515 57.108 56.100 -0.846 0.000 0.952 63 R CB -0.395 29.166 30.300 -1.232 0.000 0.850 63 R HN 0.167 nan 8.270 nan 0.000 0.433 64 A N 0.992 123.602 122.820 -0.350 0.000 1.908 64 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 64 A C 2.072 179.551 177.584 -0.175 0.000 1.181 64 A CA 1.691 53.586 52.037 -0.237 0.000 0.627 64 A CB -0.627 18.265 19.000 -0.181 0.000 0.818 64 A HN 0.577 nan 8.150 nan 0.000 0.445 65 E N -0.625 119.489 120.200 -0.143 0.000 2.051 65 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 65 E C 2.396 178.949 176.600 -0.078 0.000 0.991 65 E CA 1.141 57.488 56.400 -0.089 0.000 0.799 65 E CB -0.088 29.577 29.700 -0.058 0.000 0.748 65 E HN 0.576 nan 8.360 nan 0.000 0.449 66 R N -0.040 120.411 120.500 -0.081 0.000 2.075 66 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 66 R C 2.463 178.695 176.300 -0.113 0.000 1.126 66 R CA 1.126 57.205 56.100 -0.036 0.000 0.963 66 R CB -0.110 30.228 30.300 0.063 0.000 0.858 66 R HN 0.057 nan 8.270 nan 0.000 0.435 67 R N 0.033 120.423 120.500 -0.184 0.000 2.148 67 R HA 0.008 4.347 4.340 -0.002 0.000 0.223 67 R C 2.196 178.385 176.300 -0.183 0.000 1.088 67 R CA 1.015 56.985 56.100 -0.217 0.000 0.985 67 R CB -0.149 30.016 30.300 -0.225 0.000 0.880 67 R HN 0.191 nan 8.270 nan 0.000 0.451 68 A N 1.261 123.996 122.820 -0.141 0.000 1.930 68 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 68 A C 2.042 179.557 177.584 -0.115 0.000 1.175 68 A CA 0.959 52.934 52.037 -0.104 0.000 0.627 68 A CB -0.221 18.732 19.000 -0.079 0.000 0.815 68 A HN 0.178 nan 8.150 nan 0.000 0.443 69 R N -1.258 119.167 120.500 -0.125 0.000 2.090 69 R HA 0.029 4.368 4.340 -0.002 0.000 0.228 69 R C 1.052 177.108 176.300 -0.406 0.000 1.110 69 R CA 0.539 56.562 56.100 -0.128 0.000 0.973 69 R CB -0.640 29.677 30.300 0.029 0.000 0.869 69 R HN 0.494 nan 8.270 nan 0.000 0.440 73 D N 2.406 122.797 120.400 -0.015 0.000 2.389 73 D HA 0.166 4.805 4.640 -0.002 0.000 0.263 73 D C -1.137 175.249 176.300 0.143 0.000 1.255 73 D CA -0.910 53.128 54.000 0.064 0.000 0.914 73 D CB 1.308 42.129 40.800 0.035 0.000 1.116 73 D HN 0.242 nan 8.370 nan 0.000 0.502 74 P HA -0.116 nan 4.420 nan 0.000 0.225 74 P C 1.013 178.384 177.300 0.119 0.000 1.148 74 P CA 0.719 63.877 63.100 0.097 0.000 0.779 74 P CB 0.409 32.148 31.700 0.066 0.000 0.780 75 R N -1.441 119.154 120.500 0.158 0.000 2.119 75 R HA -0.027 4.312 4.340 -0.002 0.000 0.222 75 R C 2.412 178.867 176.300 0.258 0.000 1.088 75 R CA 0.948 57.151 56.100 0.173 0.000 0.984 75 R CB -0.641 29.759 30.300 0.168 0.000 0.884 75 R HN 0.344 nan 8.270 nan 0.000 0.447 76 W N 1.448 122.793 121.300 0.074 0.000 2.409 76 W HA -0.076 4.582 4.660 -0.003 0.000 0.299 76 W C 1.223 177.821 176.519 0.132 0.000 1.203 76 W CA 0.886 58.298 57.345 0.110 0.000 1.298 76 W CB 0.077 29.548 29.460 0.019 0.000 1.127 76 W HN 0.044 nan 8.180 nan 0.000 0.528 77 L N 0.610 121.897 121.223 0.108 0.000 2.201 77 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 77 L C 2.417 179.247 176.870 -0.067 0.000 1.105 77 L CA 1.166 55.989 54.840 -0.028 0.000 0.775 77 L CB -0.928 41.151 42.059 0.033 0.000 0.913 77 L HN -0.169 nan 8.230 nan 0.000 0.440 78 S N -0.462 115.238 115.700 0.001 0.000 2.461 78 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 78 S C 1.627 176.211 174.600 -0.027 0.000 1.005 78 S CA 0.708 58.904 58.200 -0.006 0.000 0.942 78 S CB -0.143 63.082 63.200 0.041 0.000 0.776 78 S HN 0.403 nan 8.310 nan 0.000 0.514 79 F N 2.495 122.332 119.950 -0.189 0.000 2.220 79 F HA 0.200 4.728 4.527 0.002 0.000 0.290 79 F C 1.627 177.214 175.800 -0.356 0.000 1.080 79 F CA 0.583 58.432 58.000 -0.252 0.000 1.318 79 F CB -0.566 38.274 39.000 -0.267 0.000 1.063 79 F HN 0.010 nan 8.300 nan 0.000 0.498 80 L N 0.894 121.658 121.223 -0.765 0.000 2.054 80 L HA -0.256 4.083 4.340 -0.002 0.000 0.220 80 L C -0.485 176.018 176.870 -0.610 0.000 1.081 80 L CA 2.020 56.378 54.840 -0.803 0.000 0.780 80 L CB -2.347 39.377 42.059 -0.559 0.000 0.893 80 L HN 0.160 nan 8.230 nan 0.000 0.438 81 P HA -0.170 nan 4.420 nan 0.000 0.223 81 P C 1.021 178.132 177.300 -0.314 0.000 1.144 81 P CA 1.316 64.240 63.100 -0.292 0.000 0.783 81 P CB -0.025 31.555 31.700 -0.201 0.000 0.771 82 K N -0.681 119.435 120.400 -0.472 0.000 2.418 82 K HA 0.104 4.423 4.320 -0.002 0.000 0.195 82 K C 1.600 177.978 176.600 -0.371 0.000 1.035 82 K CA 0.826 56.872 56.287 -0.402 0.000 1.003 82 K CB -0.047 32.197 32.500 -0.428 0.000 0.793 82 K HN 0.336 nan 8.250 nan 0.000 0.494 83 I N -4.083 116.223 120.570 -0.440 0.000 4.557 83 I HA 0.178 4.347 4.170 -0.002 0.000 0.333 83 I C 1.865 177.904 176.117 -0.129 0.000 1.332 83 I CA -0.431 60.745 61.300 -0.207 0.000 1.240 83 I CB 0.191 38.075 38.000 -0.193 0.000 1.312 83 I HN -0.176 nan 8.210 nan 0.000 0.457 84 R N 1.958 122.332 120.500 -0.210 0.000 2.127 84 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 84 R C 0.886 177.125 176.300 -0.102 0.000 1.134 84 R CA 2.322 58.327 56.100 -0.159 0.000 0.975 84 R CB -0.048 30.146 30.300 -0.176 0.000 0.865 84 R HN 0.413 nan 8.270 nan 0.000 0.447 85 D N -0.371 119.978 120.400 -0.085 0.000 2.369 85 D HA 0.030 4.669 4.640 -0.002 0.000 0.211 85 D C 1.431 177.716 176.300 -0.026 0.000 1.077 85 D CA 0.193 54.161 54.000 -0.054 0.000 0.842 85 D CB 0.465 41.233 40.800 -0.053 0.000 0.947 85 D HN 0.303 nan 8.370 nan 0.000 0.509 86 L N 0.175 121.396 121.223 -0.004 0.000 2.307 86 L HA 0.190 4.529 4.340 -0.002 0.000 0.211 86 L C 0.942 177.829 176.870 0.028 0.000 1.099 86 L CA 0.457 55.323 54.840 0.044 0.000 0.816 86 L CB 0.293 42.436 42.059 0.139 0.000 0.952 86 L HN -0.148 nan 8.230 nan 0.000 0.455 87 I N 0.028 120.596 120.570 -0.004 0.000 2.325 87 I HA 0.040 4.209 4.170 -0.002 0.000 0.291 87 I C 0.893 176.981 176.117 -0.048 0.000 1.019 87 I CA 0.031 61.299 61.300 -0.053 0.000 1.302 87 I CB 1.560 39.455 38.000 -0.176 0.000 1.401 87 I HN 0.121 nan 8.210 nan 0.000 0.485 88 E N 4.259 124.447 120.200 -0.020 0.000 2.110 88 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 88 E C -0.279 176.317 176.600 -0.006 0.000 0.950 88 E CA 0.698 57.091 56.400 -0.011 0.000 0.840 88 E CB 0.589 30.292 29.700 0.005 0.000 0.809 88 E HN 0.369 nan 8.360 nan 0.000 0.465 89 V N 0.582 120.506 119.914 0.016 0.000 2.789 89 V HA 0.720 4.839 4.120 -0.002 0.000 0.311 89 V C -0.685 175.456 176.094 0.078 0.000 1.073 89 V CA -0.784 61.538 62.300 0.035 0.000 0.921 89 V CB 1.699 33.549 31.823 0.045 0.000 1.009 89 V HN 0.263 nan 8.190 nan 0.000 0.426 90 A N 3.405 126.278 122.820 0.089 0.000 2.594 90 A HA 1.037 5.356 4.320 -0.002 0.000 0.291 90 A C -0.994 176.692 177.584 0.170 0.000 1.105 90 A CA -0.466 51.692 52.037 0.202 0.000 0.694 90 A CB 2.276 21.360 19.000 0.140 0.000 1.291 90 A HN 1.084 nan 8.150 nan 0.000 0.410 91 E N 0.212 120.542 120.200 0.217 0.000 2.396 91 E HA 0.506 4.855 4.350 -0.002 0.000 0.280 91 E C -1.917 174.763 176.600 0.134 0.000 1.065 91 E CA -0.934 55.550 56.400 0.139 0.000 0.831 91 E CB 1.325 31.082 29.700 0.094 0.000 1.272 91 E HN 0.761 nan 8.360 nan 0.000 0.443 92 N N 0.777 119.534 118.700 0.096 0.000 2.416 92 N HA 0.520 5.259 4.740 -0.002 0.000 0.276 92 N C -1.493 174.055 175.510 0.062 0.000 1.261 92 N CA -0.868 52.226 53.050 0.074 0.000 0.790 92 N CB 2.464 41.000 38.487 0.082 0.000 1.554 92 N HN 0.724 nan 8.380 nan 0.000 0.481 93 K N 0.065 120.504 120.400 0.066 0.000 2.532 93 K HA 0.571 4.890 4.320 -0.002 0.000 0.265 93 K C -1.092 175.571 176.600 0.106 0.000 0.948 93 K CA -0.892 55.439 56.287 0.073 0.000 0.842 93 K CB 1.651 34.190 32.500 0.065 0.000 1.392 93 K HN 0.289 nan 8.250 nan 0.000 0.436 97 P HA 0.315 nan 4.420 nan 0.000 0.279 97 P C -0.826 176.314 177.300 -0.267 0.000 1.239 97 P CA -0.502 62.458 63.100 -0.233 0.000 0.789 97 P CB 1.160 32.759 31.700 -0.169 0.000 0.933 98 A N 3.196 125.763 122.820 -0.421 0.000 2.366 98 A HA 0.125 4.444 4.320 -0.002 0.000 0.249 98 A C 1.532 178.766 177.584 -0.585 0.000 1.084 98 A CA -0.358 51.290 52.037 -0.648 0.000 0.794 98 A CB 0.128 18.338 19.000 -1.316 0.000 1.034 98 A HN 0.587 nan 8.150 nan 0.000 0.491 99 R N -0.046 120.178 120.500 -0.461 0.000 2.159 99 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 99 R C 0.605 176.824 176.300 -0.134 0.000 1.131 99 R CA 2.014 57.996 56.100 -0.196 0.000 0.982 99 R CB -0.423 29.858 30.300 -0.032 0.000 0.868 99 R HN 0.839 nan 8.270 nan 0.000 0.453 100 F N -1.420 118.512 119.950 -0.030 0.000 2.645 100 F HA 0.379 4.904 4.527 -0.002 0.000 0.300 100 F C 0.304 176.079 175.800 -0.040 0.000 1.115 100 F CA -0.870 57.111 58.000 -0.030 0.000 1.355 100 F CB -0.009 38.974 39.000 -0.028 0.000 1.026 100 F HN -0.277 nan 8.300 nan 0.000 0.536 101 S N 1.573 117.138 115.700 -0.224 0.000 2.537 101 S HA 0.348 4.817 4.470 -0.002 0.000 0.275 101 S C -1.209 173.347 174.600 -0.073 0.000 1.272 101 S CA -1.149 56.954 58.200 -0.161 0.000 1.050 101 S CB 1.087 64.116 63.200 -0.286 0.000 0.961 101 S HN 0.014 nan 8.310 nan 0.000 0.496 102 P HA 0.013 nan 4.420 nan 0.000 0.216 102 P C 0.149 177.439 177.300 -0.017 0.000 1.153 102 P CA 0.835 63.927 63.100 -0.013 0.000 0.848 102 P CB 0.059 31.755 31.700 -0.006 0.000 0.787 103 L N 0.000 121.189 121.223 -0.057 0.000 2.949 103 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 103 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 103 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502