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 1wpl_1_M DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 P HA 0.004 nan 4.420 nan 0.000 0.217 2 P C -0.102 177.237 177.300 0.065 0.000 1.154 2 P CA 1.199 64.254 63.100 -0.075 0.000 0.841 2 P CB 0.275 31.898 31.700 -0.129 0.000 0.790 3 Y N -0.015 120.459 120.300 0.291 0.000 2.309 3 Y HA 0.372 4.922 4.550 -0.000 0.000 0.327 3 Y C 0.587 176.607 175.900 0.200 0.000 1.172 3 Y CA -0.705 57.560 58.100 0.276 0.000 1.280 3 Y CB 0.755 39.324 38.460 0.181 0.000 1.234 3 Y HN -0.152 nan 8.280 nan 0.000 0.512 4 L N 4.144 125.577 121.223 0.351 0.000 2.401 4 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 4 L C -1.601 175.346 176.870 0.128 0.000 0.991 4 L CA -0.634 54.277 54.840 0.118 0.000 0.818 4 L CB 1.866 43.818 42.059 -0.179 0.000 1.321 4 L HN 0.518 nan 8.230 nan 0.000 0.413 5 L N 5.923 127.196 121.223 0.083 0.000 2.376 5 L HA 0.653 4.992 4.340 -0.001 0.000 0.275 5 L C -0.691 176.236 176.870 0.095 0.000 0.987 5 L CA -0.555 54.345 54.840 0.100 0.000 0.828 5 L CB 1.712 43.817 42.059 0.076 0.000 1.249 5 L HN 0.586 nan 8.230 nan 0.000 0.409 6 I N 0.745 121.406 120.570 0.153 0.000 2.892 6 I HA 0.934 5.103 4.170 -0.001 0.000 0.306 6 I C -0.275 176.022 176.117 0.299 0.000 1.078 6 I CA -0.384 61.018 61.300 0.169 0.000 1.032 6 I CB 2.419 40.474 38.000 0.092 0.000 1.229 6 I HN 0.595 nan 8.210 nan 0.000 0.435 7 S N 2.117 117.977 115.700 0.266 0.000 2.625 7 S HA 0.788 5.257 4.470 -0.001 0.000 0.271 7 S C -0.782 173.983 174.600 0.275 0.000 1.161 7 S CA -0.596 57.783 58.200 0.298 0.000 0.820 7 S CB 1.966 65.258 63.200 0.153 0.000 1.137 7 S HN 1.005 nan 8.310 nan 0.000 0.470 8 T N 0.362 115.079 114.554 0.270 0.000 2.923 8 T HA 0.512 4.862 4.350 -0.001 0.000 0.311 8 T C -1.767 173.010 174.700 0.130 0.000 1.183 8 T CA -0.427 61.797 62.100 0.206 0.000 1.020 8 T CB 1.855 70.880 68.868 0.262 0.000 1.165 8 T HN 0.741 nan 8.240 nan 0.000 0.482 9 Q N 2.722 122.577 119.800 0.092 0.000 2.226 9 Q HA 0.628 4.967 4.340 -0.001 0.000 0.256 9 Q C 1.056 177.085 176.000 0.048 0.000 0.962 9 Q CA -0.653 55.184 55.803 0.056 0.000 0.887 9 Q CB 1.961 30.723 28.738 0.041 0.000 1.282 9 Q HN 0.788 nan 8.270 nan 0.000 0.449 10 I N -1.015 119.573 120.570 0.030 0.000 4.802 10 I HA -0.460 3.710 4.170 -0.001 0.000 0.043 10 I C 0.389 176.525 176.117 0.032 0.000 0.631 10 I CA 1.632 62.947 61.300 0.024 0.000 0.527 10 I CB -0.594 37.418 38.000 0.021 0.000 0.524 10 I HN 0.577 nan 8.210 nan 0.000 0.154 11 R N 1.471 121.997 120.500 0.044 0.000 2.494 11 R HA 0.437 4.777 4.340 -0.001 0.000 0.305 11 R C 0.608 176.954 176.300 0.077 0.000 0.959 11 R CA -0.313 55.818 56.100 0.051 0.000 0.864 11 R CB 1.601 31.925 30.300 0.040 0.000 1.159 11 R HN 0.546 nan 8.270 nan 0.000 0.446 12 M N 1.184 120.842 119.600 0.096 0.000 2.447 12 M HA 0.037 4.517 4.480 -0.001 0.000 0.264 12 M C 0.744 177.104 176.300 0.100 0.000 1.095 12 M CA 1.262 56.645 55.300 0.140 0.000 1.125 12 M CB 0.071 32.791 32.600 0.199 0.000 1.389 12 M HN 0.257 nan 8.290 nan 0.000 0.459 13 E N 1.691 121.933 120.200 0.071 0.000 2.438 13 E HA 0.148 4.498 4.350 -0.001 0.000 0.192 13 E C 0.150 176.775 176.600 0.041 0.000 1.110 13 E CA 0.118 56.548 56.400 0.050 0.000 0.893 13 E CB -0.188 29.536 29.700 0.040 0.000 0.990 13 E HN 0.411 nan 8.360 nan 0.000 0.490 14 V N -0.797 119.146 119.914 0.048 0.000 3.147 14 V HA 0.583 4.703 4.120 -0.001 0.000 0.299 14 V C -0.017 176.109 176.094 0.053 0.000 1.302 14 V CA -0.315 62.011 62.300 0.042 0.000 1.015 14 V CB 1.969 33.814 31.823 0.037 0.000 1.086 14 V HN 0.209 nan 8.190 nan 0.000 0.437 15 G N 3.392 112.223 108.800 0.052 0.000 2.508 15 G HA2 0.623 4.582 3.960 -0.001 0.000 0.278 15 G HA3 0.623 4.582 3.960 -0.001 0.000 0.278 15 G C -2.425 172.517 174.900 0.071 0.000 1.389 15 G CA -0.835 44.307 45.100 0.069 0.000 1.050 15 G HN 0.712 nan 8.290 nan 0.000 0.522 16 P HA 0.290 nan 4.420 nan 0.000 0.276 16 P C -0.820 176.561 177.300 0.134 0.000 1.252 16 P CA -0.028 63.155 63.100 0.140 0.000 0.802 16 P CB 1.167 32.970 31.700 0.171 0.000 1.035 17 T N 1.787 116.432 114.554 0.152 0.000 2.809 17 T HA 0.402 4.752 4.350 -0.001 0.000 0.284 17 T C 0.070 174.870 174.700 0.168 0.000 0.992 17 T CA -0.338 61.841 62.100 0.131 0.000 0.957 17 T CB 0.474 69.378 68.868 0.060 0.000 0.942 17 T HN 0.199 nan 8.240 nan 0.000 0.439 18 M N 3.566 123.269 119.600 0.173 0.000 2.162 18 M HA 0.244 4.723 4.480 -0.001 0.000 0.356 18 M C 0.944 177.334 176.300 0.151 0.000 1.303 18 M CA -0.448 54.967 55.300 0.191 0.000 1.116 18 M CB 0.765 33.468 32.600 0.172 0.000 1.632 18 M HN 0.512 nan 8.290 nan 0.000 0.469 19 V N 0.507 120.513 119.914 0.154 0.000 3.253 19 V HA 0.835 4.954 4.120 -0.001 0.000 0.320 19 V C 0.325 176.471 176.094 0.087 0.000 1.442 19 V CA 0.273 62.622 62.300 0.080 0.000 1.097 19 V CB -0.339 31.492 31.823 0.013 0.000 1.008 19 V HN 0.887 nan 8.190 nan 0.000 0.463 20 G N 0.429 109.341 108.800 0.186 0.000 2.377 20 G HA2 0.403 4.363 3.960 -0.001 0.000 0.297 20 G HA3 0.403 4.363 3.960 -0.001 0.000 0.297 20 G C -1.652 173.449 174.900 0.336 0.000 1.547 20 G CA -0.015 45.216 45.100 0.219 0.000 0.833 20 G HN 0.379 nan 8.290 nan 0.000 0.583 21 D N -0.637 119.920 120.400 0.260 0.000 2.564 21 D HA 0.297 4.937 4.640 -0.001 0.000 0.273 21 D C 0.723 177.170 176.300 0.245 0.000 1.192 21 D CA -0.425 53.691 54.000 0.193 0.000 1.080 21 D CB 1.599 42.443 40.800 0.073 0.000 1.160 21 D HN 0.447 nan 8.370 nan 0.000 0.607 22 E N -0.733 119.501 120.200 0.057 0.000 2.085 22 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 22 E C 1.107 177.665 176.600 -0.071 0.000 0.994 22 E CA 1.110 57.464 56.400 -0.076 0.000 0.801 22 E CB -0.168 29.349 29.700 -0.305 0.000 0.743 22 E HN 0.424 nan 8.360 nan 0.000 0.453 23 H N 0.214 119.380 119.070 0.160 0.000 2.610 23 H HA 0.263 4.819 4.556 -0.001 0.000 0.302 23 H C 0.112 175.501 175.328 0.101 0.000 1.063 23 H CA -0.075 56.043 56.048 0.116 0.000 1.159 23 H CB -0.002 29.808 29.762 0.081 0.000 1.427 23 H HN -0.090 nan 8.280 nan 0.000 0.553 24 S N 1.044 116.859 115.700 0.192 0.000 2.592 24 S HA -0.038 4.431 4.470 -0.001 0.000 0.271 24 S C 0.536 175.120 174.600 -0.027 0.000 1.326 24 S CA -0.649 57.584 58.200 0.055 0.000 1.024 24 S CB 1.314 64.487 63.200 -0.044 0.000 0.921 24 S HN 0.368 nan 8.310 nan 0.000 0.527 25 D N 2.062 122.433 120.400 -0.047 0.000 2.426 25 D HA 0.045 4.685 4.640 -0.001 0.000 0.261 25 D C -1.651 174.568 176.300 -0.135 0.000 1.245 25 D CA -1.474 52.497 54.000 -0.049 0.000 0.917 25 D CB 0.834 41.624 40.800 -0.016 0.000 1.123 25 D HN 0.091 nan 8.370 nan 0.000 0.508 26 P HA -0.152 nan 4.420 nan 0.000 0.216 26 P C 1.147 178.384 177.300 -0.104 0.000 1.150 26 P CA 0.987 64.022 63.100 -0.108 0.000 0.843 26 P CB 0.280 31.970 31.700 -0.015 0.000 0.787 27 E N -0.662 119.500 120.200 -0.063 0.000 2.047 27 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 27 E C 1.872 178.434 176.600 -0.063 0.000 0.987 27 E CA 0.724 57.096 56.400 -0.048 0.000 0.799 27 E CB -0.559 29.128 29.700 -0.023 0.000 0.752 27 E HN -0.007 nan 8.360 nan 0.000 0.449 28 L N 0.727 121.908 121.223 -0.070 0.000 2.046 28 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 28 L C 2.191 178.979 176.870 -0.137 0.000 1.077 28 L CA 1.707 56.503 54.840 -0.074 0.000 0.747 28 L CB -0.425 41.601 42.059 -0.056 0.000 0.896 28 L HN 0.238 nan 8.230 nan 0.000 0.432 29 M N -0.838 118.624 119.600 -0.230 0.000 2.108 29 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 29 M C 2.302 178.503 176.300 -0.166 0.000 1.066 29 M CA 1.784 56.900 55.300 -0.306 0.000 1.107 29 M CB -1.376 30.804 32.600 -0.700 0.000 1.356 29 M HN 0.537 nan 8.290 nan 0.000 0.406 30 Q N 0.298 120.025 119.800 -0.120 0.000 2.119 30 Q HA -0.192 4.148 4.340 -0.001 0.000 0.201 30 Q C 1.943 177.909 176.000 -0.057 0.000 0.972 30 Q CA 1.365 57.129 55.803 -0.065 0.000 0.847 30 Q CB 0.042 28.755 28.738 -0.043 0.000 0.903 30 Q HN 0.591 nan 8.270 nan 0.000 0.433 31 Q N 0.003 119.768 119.800 -0.058 0.000 2.170 31 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 31 Q C 1.994 177.964 176.000 -0.051 0.000 0.976 31 Q CA 1.134 56.911 55.803 -0.043 0.000 0.858 31 Q CB 0.026 28.745 28.738 -0.032 0.000 0.907 31 Q HN 0.417 nan 8.270 nan 0.000 0.433 32 L N -0.978 120.203 121.223 -0.071 0.000 2.492 32 L HA 0.090 4.429 4.340 -0.001 0.000 0.223 32 L C 1.125 177.953 176.870 -0.070 0.000 1.132 32 L CA 0.442 55.237 54.840 -0.075 0.000 0.850 32 L CB -0.103 41.899 42.059 -0.095 0.000 0.966 32 L HN 0.415 nan 8.230 nan 0.000 0.454 33 G N 0.421 109.181 108.800 -0.067 0.000 2.160 33 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 33 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 33 G C 0.244 175.086 174.900 -0.096 0.000 1.022 33 G CA 0.046 45.106 45.100 -0.067 0.000 0.741 33 G HN 0.488 nan 8.290 nan 0.000 0.508 34 A N -0.274 122.492 122.820 -0.090 0.000 2.316 34 A HA 0.850 5.169 4.320 -0.001 0.000 0.284 34 A C 0.684 178.233 177.584 -0.058 0.000 1.115 34 A CA 0.651 52.623 52.037 -0.108 0.000 0.812 34 A CB 0.886 19.874 19.000 -0.021 0.000 1.064 34 A HN 1.025 nan 8.150 nan 0.000 0.489 35 S N 0.483 116.042 115.700 -0.234 0.000 2.681 35 S HA 0.522 4.992 4.470 -0.001 0.000 0.299 35 S C -0.191 174.416 174.600 0.011 0.000 1.113 35 S CA -0.744 57.384 58.200 -0.120 0.000 1.013 35 S CB 1.400 64.463 63.200 -0.228 0.000 1.076 35 S HN 0.690 nan 8.310 nan 0.000 0.534 36 K N 1.292 121.700 120.400 0.013 0.000 2.164 36 K HA 0.551 4.871 4.320 -0.001 0.000 0.258 36 K C -0.418 176.243 176.600 0.102 0.000 0.951 36 K CA -0.650 55.544 56.287 -0.154 0.000 0.844 36 K CB 0.754 33.028 32.500 -0.376 0.000 1.099 36 K HN 0.818 nan 8.250 nan 0.000 0.435 37 R N 1.720 122.320 120.500 0.166 0.000 2.752 37 R HA 0.417 4.757 4.340 -0.001 0.000 0.271 37 R C -1.526 174.796 176.300 0.037 0.000 1.026 37 R CA -1.169 55.027 56.100 0.160 0.000 0.901 37 R CB 1.284 31.654 30.300 0.116 0.000 1.243 37 R HN 0.524 nan 8.270 nan 0.000 0.463 38 R N 2.130 122.531 120.500 -0.164 0.000 2.545 38 R HA 0.283 4.622 4.340 -0.001 0.000 0.289 38 R C -1.243 174.854 176.300 -0.339 0.000 1.327 38 R CA -0.544 55.279 56.100 -0.463 0.000 1.040 38 R CB 1.692 31.432 30.300 -0.933 0.000 1.176 38 R HN 0.479 nan 8.270 nan 0.000 0.518 39 V N 4.976 124.703 119.914 -0.311 0.000 2.673 39 V HA 0.005 4.125 4.120 -0.001 0.000 0.303 39 V C 1.244 177.177 176.094 -0.268 0.000 1.046 39 V CA -0.167 61.980 62.300 -0.254 0.000 1.126 39 V CB 0.932 32.622 31.823 -0.222 0.000 0.934 39 V HN 0.712 nan 8.190 nan 0.000 0.487 40 L N 4.790 125.896 121.223 -0.195 0.000 2.601 40 L HA 0.258 4.597 4.340 -0.001 0.000 0.277 40 L C 1.313 178.078 176.870 -0.174 0.000 1.219 40 L CA 1.470 56.209 54.840 -0.169 0.000 0.915 40 L CB -0.082 41.906 42.059 -0.118 0.000 1.160 40 L HN 1.078 nan 8.230 nan 0.000 0.494 41 G N 2.891 111.582 108.800 -0.182 0.000 2.284 41 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 41 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 41 G C 0.150 174.919 174.900 -0.218 0.000 1.009 41 G CA -0.278 44.726 45.100 -0.160 0.000 0.625 41 G HN 0.579 nan 8.290 nan 0.000 0.501 42 N N 0.947 119.425 118.700 -0.370 0.000 2.479 42 N HA 0.426 5.166 4.740 -0.001 0.000 0.285 42 N C -0.327 174.810 175.510 -0.621 0.000 1.075 42 N CA -0.307 52.348 53.050 -0.657 0.000 0.967 42 N CB 0.853 38.610 38.487 -1.217 0.000 1.137 42 N HN 0.415 nan 8.380 nan 0.000 0.472 43 N N 1.404 119.843 118.700 -0.436 0.000 3.131 43 N HA 0.253 4.993 4.740 -0.001 0.000 0.312 43 N C -1.269 174.217 175.510 -0.039 0.000 1.433 43 N CA -0.365 52.569 53.050 -0.193 0.000 1.141 43 N CB -0.149 38.325 38.487 -0.021 0.000 1.431 43 N HN 0.439 nan 8.380 nan 0.000 0.523 44 F N -2.982 116.877 119.950 -0.151 0.000 2.769 44 F HA 0.395 4.921 4.527 -0.001 0.000 0.313 44 F C -1.766 173.902 175.800 -0.221 0.000 1.146 44 F CA -1.674 56.261 58.000 -0.108 0.000 0.934 44 F CB 0.502 39.483 39.000 -0.032 0.000 1.283 44 F HN -0.195 nan 8.300 nan 0.000 0.443 45 Y N 1.045 121.469 120.300 0.206 0.000 2.403 45 Y HA 0.608 5.157 4.550 -0.000 0.000 0.323 45 Y C 0.172 176.166 175.900 0.157 0.000 1.226 45 Y CA -0.198 57.939 58.100 0.062 0.000 1.235 45 Y CB 1.561 39.976 38.460 -0.075 0.000 1.248 45 Y HN 0.720 nan 8.280 nan 0.000 0.489 46 E N 0.091 120.412 120.200 0.202 0.000 2.408 46 E HA 0.446 4.796 4.350 -0.001 0.000 0.275 46 E C -2.204 174.439 176.600 0.071 0.000 0.935 46 E CA -1.046 55.467 56.400 0.189 0.000 0.775 46 E CB 1.822 31.681 29.700 0.265 0.000 1.277 46 E HN 0.523 nan 8.360 nan 0.000 0.455 47 Y N 0.819 121.243 120.300 0.208 0.000 2.352 47 Y HA 0.443 4.992 4.550 -0.001 0.000 0.339 47 Y C -0.652 175.371 175.900 0.205 0.000 0.992 47 Y CA -0.537 57.660 58.100 0.162 0.000 1.100 47 Y CB 1.538 40.037 38.460 0.066 0.000 1.192 47 Y HN 0.573 nan 8.280 nan 0.000 0.458 48 Y N 1.101 121.513 120.300 0.187 0.000 2.644 48 Y HA 0.863 5.412 4.550 -0.000 0.000 0.338 48 Y C -1.636 174.317 175.900 0.088 0.000 1.119 48 Y CA -1.736 56.434 58.100 0.116 0.000 1.060 48 Y CB 1.064 39.574 38.460 0.084 0.000 1.294 48 Y HN 0.370 nan 8.280 nan 0.000 0.472 49 V N -0.973 118.950 119.914 0.016 0.000 3.007 49 V HA 0.512 4.631 4.120 -0.001 0.000 0.311 49 V C -0.683 175.475 176.094 0.107 0.000 1.120 49 V CA -0.998 61.258 62.300 -0.073 0.000 0.980 49 V CB 2.095 33.886 31.823 -0.054 0.000 1.033 49 V HN 0.934 nan 8.190 nan 0.000 0.429 50 N N 0.748 119.492 118.700 0.072 0.000 2.461 50 N HA 0.053 4.792 4.740 -0.001 0.000 0.188 50 N C 0.058 175.604 175.510 0.060 0.000 1.134 50 N CA 0.306 53.420 53.050 0.108 0.000 0.878 50 N CB -0.030 38.512 38.487 0.091 0.000 0.972 50 N HN 0.776 nan 8.380 nan 0.000 0.456 51 D N 1.576 121.994 120.400 0.030 0.000 2.339 51 D HA 0.199 4.839 4.640 -0.001 0.000 0.245 51 D C -2.188 174.116 176.300 0.008 0.000 1.115 51 D CA -1.137 52.867 54.000 0.006 0.000 0.917 51 D CB 0.843 41.631 40.800 -0.021 0.000 1.192 51 D HN 0.006 nan 8.370 nan 0.000 0.428 52 P HA 0.083 nan 4.420 nan 0.000 0.274 52 P C -1.699 175.565 177.300 -0.059 0.000 1.246 52 P CA -0.996 62.102 63.100 -0.004 0.000 0.795 52 P CB 0.288 31.987 31.700 -0.000 0.000 1.006 53 P HA -0.172 nan 4.420 nan 0.000 0.218 53 P C 1.475 178.560 177.300 -0.359 0.000 1.148 53 P CA 1.531 64.453 63.100 -0.298 0.000 0.822 53 P CB 0.161 31.578 31.700 -0.472 0.000 0.784 54 R N -0.152 120.217 120.500 -0.218 0.000 2.083 54 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 54 R C 2.290 178.503 176.300 -0.146 0.000 1.137 54 R CA 1.362 57.357 56.100 -0.174 0.000 0.951 54 R CB -0.535 29.719 30.300 -0.078 0.000 0.851 54 R HN 0.077 nan 8.270 nan 0.000 0.434 55 I N 0.699 121.204 120.570 -0.108 0.000 2.286 55 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 55 I C 2.359 178.412 176.117 -0.105 0.000 1.115 55 I CA 1.082 62.332 61.300 -0.084 0.000 1.392 55 I CB -0.853 37.114 38.000 -0.056 0.000 1.065 55 I HN 0.052 nan 8.210 nan 0.000 0.418 56 V N 0.728 120.557 119.914 -0.141 0.000 2.515 56 V HA -0.199 3.921 4.120 -0.001 0.000 0.250 56 V C 2.517 178.500 176.094 -0.185 0.000 1.058 56 V CA 1.091 63.299 62.300 -0.153 0.000 1.064 56 V CB -0.407 31.317 31.823 -0.164 0.000 0.675 56 V HN 0.319 nan 8.190 nan 0.000 0.461 57 L N -0.393 120.685 121.223 -0.242 0.000 2.056 57 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 57 L C 2.360 179.158 176.870 -0.120 0.000 1.078 57 L CA 1.382 56.084 54.840 -0.230 0.000 0.749 57 L CB -0.629 41.242 42.059 -0.314 0.000 0.901 57 L HN 0.313 nan 8.230 nan 0.000 0.433 58 D N 0.285 120.625 120.400 -0.100 0.000 2.117 58 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 58 D C 2.175 178.451 176.300 -0.040 0.000 0.987 58 D CA 1.116 55.083 54.000 -0.056 0.000 0.829 58 D CB -0.026 40.745 40.800 -0.048 0.000 0.961 58 D HN 0.242 nan 8.370 nan 0.000 0.460 59 K N 0.226 120.594 120.400 -0.054 0.000 2.097 59 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 59 K C 2.245 178.836 176.600 -0.015 0.000 1.049 59 K CA 0.552 56.816 56.287 -0.039 0.000 0.933 59 K CB -0.110 32.357 32.500 -0.055 0.000 0.717 59 K HN 0.184 nan 8.250 nan 0.000 0.442 60 L N 0.624 121.828 121.223 -0.033 0.000 2.217 60 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 60 L C 2.460 179.424 176.870 0.157 0.000 1.107 60 L CA 0.783 55.639 54.840 0.026 0.000 0.783 60 L CB -0.285 41.702 42.059 -0.121 0.000 0.919 60 L HN 0.221 nan 8.230 nan 0.000 0.442 61 E N 0.218 120.459 120.200 0.069 0.000 2.051 61 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 61 E C 2.264 178.894 176.600 0.049 0.000 0.991 61 E CA 1.978 58.414 56.400 0.060 0.000 0.799 61 E CB -0.229 29.483 29.700 0.019 0.000 0.748 61 E HN 0.443 nan 8.360 nan 0.000 0.449 62 C N 0.516 119.837 119.300 0.034 0.000 2.411 62 C HA -0.010 4.450 4.460 -0.001 0.000 0.279 62 C C 2.181 177.189 174.990 0.031 0.000 1.288 62 C CA 0.814 59.843 59.018 0.019 0.000 1.764 62 C CB -1.076 26.669 27.740 0.009 0.000 1.974 62 C HN 0.312 nan 8.230 nan 0.000 0.498 63 R N 0.511 121.065 120.500 0.089 0.000 2.391 63 R HA 0.288 4.628 4.340 -0.001 0.000 0.249 63 R C 1.306 177.615 176.300 0.015 0.000 0.957 63 R CA 0.547 56.711 56.100 0.108 0.000 1.093 63 R CB -0.631 29.806 30.300 0.228 0.000 1.156 63 R HN 0.521 nan 8.270 nan 0.000 0.526 64 G N -0.098 108.685 108.800 -0.028 0.000 2.212 64 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.255 64 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.255 64 G C -0.301 174.393 174.900 -0.343 0.000 1.062 64 G CA -0.300 44.687 45.100 -0.189 0.000 0.815 64 G HN 0.243 nan 8.290 nan 0.000 0.497 65 F N -0.660 119.250 119.950 -0.067 0.000 2.507 65 F HA 0.805 5.332 4.527 -0.001 0.000 0.327 65 F C 0.668 176.451 175.800 -0.028 0.000 1.068 65 F CA -0.982 56.982 58.000 -0.060 0.000 0.965 65 F CB 1.861 40.836 39.000 -0.042 0.000 1.192 65 F HN 0.139 nan 8.300 nan 0.000 0.476 66 R N 1.334 121.958 120.500 0.207 0.000 2.686 66 R HA 0.650 4.990 4.340 -0.001 0.000 0.283 66 R C -1.862 174.553 176.300 0.191 0.000 0.978 66 R CA -0.722 55.467 56.100 0.149 0.000 0.897 66 R CB 1.966 32.325 30.300 0.098 0.000 1.192 66 R HN 0.535 nan 8.270 nan 0.000 0.457 67 V N 5.838 125.851 119.914 0.164 0.000 2.521 67 V HA 0.016 4.135 4.120 -0.001 0.000 0.286 67 V C 0.791 177.001 176.094 0.193 0.000 1.034 67 V CA 0.175 62.599 62.300 0.206 0.000 1.045 67 V CB 1.183 33.140 31.823 0.224 0.000 0.974 67 V HN 0.758 nan 8.190 nan 0.000 0.480 68 L N 4.220 125.570 121.223 0.212 0.000 2.388 68 L HA 0.336 4.675 4.340 -0.001 0.000 0.209 68 L C 0.943 177.892 176.870 0.132 0.000 1.061 68 L CA 1.261 56.205 54.840 0.173 0.000 0.834 68 L CB 0.384 42.568 42.059 0.208 0.000 1.029 68 L HN 0.715 nan 8.230 nan 0.000 0.473 69 S N -0.874 114.909 115.700 0.138 0.000 2.547 69 S HA 0.643 5.112 4.470 -0.001 0.000 0.270 69 S C -1.335 173.293 174.600 0.046 0.000 1.150 69 S CA -0.602 57.643 58.200 0.075 0.000 0.850 69 S CB 1.147 64.370 63.200 0.037 0.000 1.118 69 S HN 0.035 nan 8.310 nan 0.000 0.461 70 M N 3.293 122.861 119.600 -0.055 0.000 2.393 70 M HA 0.630 5.110 4.480 -0.001 0.000 0.299 70 M C -1.248 174.898 176.300 -0.257 0.000 1.103 70 M CA -0.079 55.054 55.300 -0.278 0.000 0.910 70 M CB 2.038 34.408 32.600 -0.384 0.000 1.659 70 M HN 0.704 nan 8.290 nan 0.000 0.445 71 T N 2.104 116.466 114.554 -0.319 0.000 2.816 71 T HA 0.820 5.169 4.350 -0.001 0.000 0.299 71 T C -1.025 173.528 174.700 -0.244 0.000 1.230 71 T CA -0.411 61.557 62.100 -0.220 0.000 1.007 71 T CB 1.929 70.716 68.868 -0.136 0.000 1.289 71 T HN 0.887 nan 8.240 nan 0.000 0.508 72 G N 0.551 109.252 108.800 -0.165 0.000 2.470 72 G HA2 0.622 4.581 3.960 -0.001 0.000 0.320 72 G HA3 0.622 4.581 3.960 -0.001 0.000 0.320 72 G C -1.336 173.508 174.900 -0.094 0.000 1.245 72 G CA -0.462 44.554 45.100 -0.139 0.000 0.935 72 G HN 0.814 nan 8.290 nan 0.000 0.476 73 V N 3.618 123.485 119.914 -0.078 0.000 2.462 73 V HA 0.731 4.850 4.120 -0.001 0.000 0.288 73 V C 0.755 176.827 176.094 -0.038 0.000 1.020 73 V CA 1.210 63.478 62.300 -0.052 0.000 0.857 73 V CB 0.552 32.346 31.823 -0.048 0.000 1.013 73 V HN 2.274 nan 8.190 nan 0.000 0.431 74 G N 6.286 115.068 108.800 -0.031 0.000 2.536 74 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.280 74 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.280 74 G C 0.275 175.161 174.900 -0.023 0.000 1.152 74 G CA 0.569 45.656 45.100 -0.021 0.000 0.970 74 G HN 0.874 nan 8.290 nan 0.000 0.549 75 Q N 1.155 120.946 119.800 -0.015 0.000 2.198 75 Q HA 0.280 4.620 4.340 -0.001 0.000 0.209 75 Q C 0.468 176.461 176.000 -0.011 0.000 0.848 75 Q CA 0.578 56.373 55.803 -0.012 0.000 0.974 75 Q CB 0.715 29.451 28.738 -0.003 0.000 1.115 75 Q HN 0.510 nan 8.270 nan 0.000 0.494 76 T N 1.218 115.761 114.554 -0.019 0.000 2.829 76 T HA 0.411 4.760 4.350 -0.001 0.000 0.282 76 T C -0.586 174.074 174.700 -0.067 0.000 0.990 76 T CA -0.432 61.658 62.100 -0.017 0.000 1.028 76 T CB 1.216 70.084 68.868 -0.001 0.000 0.951 76 T HN -0.020 nan 8.240 nan 0.000 0.460 77 L N 4.716 125.888 121.223 -0.084 0.000 2.295 77 L HA 0.652 4.991 4.340 -0.001 0.000 0.285 77 L C -0.820 175.871 176.870 -0.298 0.000 1.035 77 L CA -0.328 54.352 54.840 -0.267 0.000 0.806 77 L CB 1.267 43.142 42.059 -0.306 0.000 1.214 77 L HN 0.429 nan 8.230 nan 0.000 0.426 78 V N 3.907 123.572 119.914 -0.414 0.000 2.680 78 V HA 0.507 4.627 4.120 -0.001 0.000 0.309 78 V C -0.945 174.947 176.094 -0.335 0.000 1.052 78 V CA -0.808 61.364 62.300 -0.214 0.000 0.908 78 V CB 2.145 33.913 31.823 -0.092 0.000 1.001 78 V HN 0.647 nan 8.190 nan 0.000 0.431 79 W N 2.261 123.573 121.300 0.020 0.000 2.656 79 W HA 0.473 5.133 4.660 -0.000 0.000 0.327 79 W C -0.581 175.962 176.519 0.040 0.000 1.041 79 W CA -0.721 56.641 57.345 0.029 0.000 1.229 79 W CB 1.968 31.444 29.460 0.025 0.000 1.397 79 W HN 0.582 nan 8.180 nan 0.000 0.479 80 C N 6.233 125.687 119.300 0.257 0.000 2.251 80 C HA 0.691 5.151 4.460 -0.001 0.000 0.323 80 C C -0.259 174.903 174.990 0.287 0.000 1.241 80 C CA -0.245 58.907 59.018 0.222 0.000 1.601 80 C CB -1.326 26.500 27.740 0.143 0.000 2.251 80 C HN 0.482 nan 8.230 nan 0.000 0.488 81 L N 5.307 126.709 121.223 0.298 0.000 2.330 81 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 81 L C -0.109 177.032 176.870 0.451 0.000 1.013 81 L CA -0.269 54.765 54.840 0.322 0.000 0.816 81 L CB 1.245 43.427 42.059 0.206 0.000 1.287 81 L HN 0.679 nan 8.230 nan 0.000 0.435 82 H N 1.635 120.857 119.070 0.254 0.000 2.600 82 H HA 0.386 4.942 4.556 -0.000 0.000 0.357 82 H C -0.862 174.451 175.328 -0.024 0.000 1.106 82 H CA -0.859 55.199 56.048 0.016 0.000 1.193 82 H CB 1.480 31.156 29.762 -0.144 0.000 1.594 82 H HN 0.252 nan 8.280 nan 0.000 0.526 83 K N 3.726 123.669 120.400 -0.762 0.000 2.237 83 K HA 0.115 4.435 4.320 -0.001 0.000 0.283 83 K C -0.567 175.510 176.600 -0.873 0.000 1.080 83 K CA 0.368 56.064 56.287 -0.984 0.000 0.965 83 K CB -0.231 31.736 32.500 -0.888 0.000 1.098 83 K HN 0.776 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.880 120.200 -0.533 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.217 56.400 -0.305 0.000 0.976 84 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440