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_N 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 P HA 0.015 nan 4.420 nan 0.000 0.219 2 P C -0.136 177.206 177.300 0.070 0.000 1.154 2 P CA 1.186 64.248 63.100 -0.063 0.000 0.826 2 P CB 0.305 31.952 31.700 -0.088 0.000 0.795 3 Y N -0.034 120.444 120.300 0.297 0.000 2.299 3 Y HA 0.406 4.956 4.550 -0.000 0.000 0.326 3 Y C 0.526 176.554 175.900 0.213 0.000 1.164 3 Y CA -0.761 57.509 58.100 0.282 0.000 1.234 3 Y CB 0.891 39.460 38.460 0.181 0.000 1.219 3 Y HN -0.165 nan 8.280 nan 0.000 0.497 4 L N 4.063 125.507 121.223 0.369 0.000 2.422 4 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 4 L C -1.648 175.306 176.870 0.140 0.000 0.984 4 L CA -0.628 54.295 54.840 0.139 0.000 0.819 4 L CB 1.885 43.859 42.059 -0.140 0.000 1.330 4 L HN 0.521 nan 8.230 nan 0.000 0.410 5 L N 5.934 127.212 121.223 0.092 0.000 2.376 5 L HA 0.657 4.997 4.340 -0.000 0.000 0.275 5 L C -0.675 176.255 176.870 0.100 0.000 0.987 5 L CA -0.563 54.340 54.840 0.106 0.000 0.828 5 L CB 1.721 43.827 42.059 0.078 0.000 1.249 5 L HN 0.594 nan 8.230 nan 0.000 0.409 6 I N 0.742 121.407 120.570 0.158 0.000 2.892 6 I HA 0.934 5.104 4.170 -0.000 0.000 0.306 6 I C -0.276 176.020 176.117 0.300 0.000 1.078 6 I CA -0.362 61.041 61.300 0.172 0.000 1.032 6 I CB 2.427 40.484 38.000 0.096 0.000 1.229 6 I HN 0.600 nan 8.210 nan 0.000 0.435 7 S N 2.140 118.000 115.700 0.265 0.000 2.625 7 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 7 S C -0.768 173.995 174.600 0.272 0.000 1.161 7 S CA -0.607 57.770 58.200 0.295 0.000 0.820 7 S CB 1.953 65.244 63.200 0.152 0.000 1.137 7 S HN 1.002 nan 8.310 nan 0.000 0.470 8 T N 0.357 115.070 114.554 0.265 0.000 2.932 8 T HA 0.503 4.853 4.350 -0.000 0.000 0.318 8 T C -1.804 172.974 174.700 0.129 0.000 1.265 8 T CA -0.424 61.798 62.100 0.204 0.000 1.036 8 T CB 1.843 70.867 68.868 0.260 0.000 1.209 8 T HN 0.740 nan 8.240 nan 0.000 0.484 9 Q N 2.769 122.624 119.800 0.091 0.000 2.226 9 Q HA 0.637 4.977 4.340 -0.000 0.000 0.256 9 Q C 1.078 177.108 176.000 0.049 0.000 0.962 9 Q CA -0.663 55.174 55.803 0.057 0.000 0.887 9 Q CB 1.948 30.710 28.738 0.040 0.000 1.282 9 Q HN 0.785 nan 8.270 nan 0.000 0.449 10 I N -1.106 119.483 120.570 0.032 0.000 4.740 10 I HA -0.460 3.710 4.170 -0.000 0.000 0.046 10 I C 0.383 176.520 176.117 0.034 0.000 0.628 10 I CA 1.629 62.945 61.300 0.026 0.000 0.634 10 I CB -0.604 37.409 38.000 0.021 0.000 0.604 10 I HN 0.582 nan 8.210 nan 0.000 0.157 11 R N 1.320 121.847 120.500 0.045 0.000 2.599 11 R HA 0.454 4.794 4.340 -0.000 0.000 0.295 11 R C 0.585 176.932 176.300 0.079 0.000 0.963 11 R CA -0.312 55.820 56.100 0.053 0.000 0.883 11 R CB 1.646 31.970 30.300 0.041 0.000 1.171 11 R HN 0.536 nan 8.270 nan 0.000 0.450 12 M N 0.993 120.651 119.600 0.097 0.000 2.447 12 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 12 M C 0.775 177.133 176.300 0.096 0.000 1.095 12 M CA 1.184 56.567 55.300 0.138 0.000 1.125 12 M CB 0.079 32.799 32.600 0.200 0.000 1.389 12 M HN 0.260 nan 8.290 nan 0.000 0.459 13 E N 1.751 121.992 120.200 0.068 0.000 2.461 13 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 13 E C 0.141 176.764 176.600 0.038 0.000 1.129 13 E CA 0.127 56.555 56.400 0.047 0.000 0.902 13 E CB -0.233 29.490 29.700 0.038 0.000 0.963 13 E HN 0.411 nan 8.360 nan 0.000 0.503 14 V N -0.863 119.078 119.914 0.046 0.000 3.204 14 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 14 V C -0.043 176.081 176.094 0.050 0.000 1.328 14 V CA -0.310 62.014 62.300 0.040 0.000 1.035 14 V CB 1.972 33.816 31.823 0.036 0.000 1.095 14 V HN 0.210 nan 8.190 nan 0.000 0.442 15 G N 3.263 112.093 108.800 0.050 0.000 2.510 15 G HA2 0.640 4.600 3.960 -0.000 0.000 0.280 15 G HA3 0.640 4.600 3.960 -0.000 0.000 0.280 15 G C -2.458 172.484 174.900 0.069 0.000 1.386 15 G CA -0.899 44.241 45.100 0.067 0.000 1.047 15 G HN 0.712 nan 8.290 nan 0.000 0.527 16 P HA 0.288 nan 4.420 nan 0.000 0.276 16 P C -0.824 176.555 177.300 0.131 0.000 1.252 16 P CA -0.019 63.163 63.100 0.136 0.000 0.802 16 P CB 1.206 33.005 31.700 0.165 0.000 1.035 17 T N 1.933 116.576 114.554 0.149 0.000 2.809 17 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 17 T C 0.091 174.891 174.700 0.166 0.000 0.992 17 T CA -0.338 61.839 62.100 0.128 0.000 0.957 17 T CB 0.459 69.360 68.868 0.056 0.000 0.942 17 T HN 0.204 nan 8.240 nan 0.000 0.439 18 M N 3.540 123.243 119.600 0.171 0.000 2.200 18 M HA 0.240 4.720 4.480 -0.000 0.000 0.355 18 M C 0.965 177.355 176.300 0.150 0.000 1.283 18 M CA -0.384 55.030 55.300 0.190 0.000 1.124 18 M CB 0.771 33.472 32.600 0.168 0.000 1.625 18 M HN 0.512 nan 8.290 nan 0.000 0.463 19 V N 0.368 120.375 119.914 0.154 0.000 3.330 19 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 19 V C 0.337 176.484 176.094 0.088 0.000 1.481 19 V CA 0.270 62.619 62.300 0.082 0.000 1.068 19 V CB -0.305 31.527 31.823 0.016 0.000 0.935 19 V HN 0.884 nan 8.190 nan 0.000 0.453 20 G N 0.448 109.361 108.800 0.188 0.000 2.377 20 G HA2 0.425 4.385 3.960 -0.000 0.000 0.297 20 G HA3 0.425 4.385 3.960 -0.000 0.000 0.297 20 G C -1.759 173.343 174.900 0.336 0.000 1.547 20 G CA -0.002 45.230 45.100 0.221 0.000 0.833 20 G HN 0.363 nan 8.290 nan 0.000 0.583 21 D N -0.680 119.876 120.400 0.260 0.000 2.564 21 D HA 0.301 4.941 4.640 -0.000 0.000 0.273 21 D C 0.703 177.148 176.300 0.241 0.000 1.192 21 D CA -0.451 53.661 54.000 0.187 0.000 1.080 21 D CB 1.663 42.501 40.800 0.063 0.000 1.160 21 D HN 0.448 nan 8.370 nan 0.000 0.607 22 E N -0.694 119.537 120.200 0.053 0.000 2.097 22 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 22 E C 1.068 177.627 176.600 -0.068 0.000 1.000 22 E CA 1.156 57.512 56.400 -0.073 0.000 0.804 22 E CB -0.191 29.330 29.700 -0.298 0.000 0.740 22 E HN 0.427 nan 8.360 nan 0.000 0.454 23 H N 0.241 119.408 119.070 0.161 0.000 2.610 23 H HA 0.262 4.818 4.556 -0.000 0.000 0.302 23 H C 0.133 175.520 175.328 0.098 0.000 1.063 23 H CA -0.072 56.045 56.048 0.115 0.000 1.159 23 H CB -0.044 29.766 29.762 0.081 0.000 1.427 23 H HN -0.090 nan 8.280 nan 0.000 0.553 24 S N 0.966 116.778 115.700 0.185 0.000 2.603 24 S HA -0.036 4.434 4.470 -0.000 0.000 0.268 24 S C 0.541 175.119 174.600 -0.036 0.000 1.317 24 S CA -0.654 57.574 58.200 0.046 0.000 1.012 24 S CB 1.297 64.458 63.200 -0.066 0.000 0.926 24 S HN 0.370 nan 8.310 nan 0.000 0.539 25 D N 1.987 122.354 120.400 -0.056 0.000 2.402 25 D HA 0.055 4.695 4.640 -0.000 0.000 0.268 25 D C -1.648 174.566 176.300 -0.142 0.000 1.294 25 D CA -1.501 52.466 54.000 -0.055 0.000 0.945 25 D CB 0.846 41.633 40.800 -0.021 0.000 1.112 25 D HN 0.088 nan 8.370 nan 0.000 0.517 26 P HA -0.160 nan 4.420 nan 0.000 0.216 26 P C 1.162 178.397 177.300 -0.108 0.000 1.153 26 P CA 1.016 64.048 63.100 -0.113 0.000 0.858 26 P CB 0.282 31.970 31.700 -0.019 0.000 0.789 27 E N -0.694 119.466 120.200 -0.065 0.000 2.051 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 27 E C 1.879 178.439 176.600 -0.066 0.000 0.991 27 E CA 0.795 57.165 56.400 -0.049 0.000 0.799 27 E CB -0.583 29.103 29.700 -0.024 0.000 0.748 27 E HN -0.013 nan 8.360 nan 0.000 0.449 28 L N 0.710 121.889 121.223 -0.073 0.000 2.012 28 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 28 L C 2.208 178.994 176.870 -0.140 0.000 1.073 28 L CA 1.751 56.544 54.840 -0.079 0.000 0.748 28 L CB -0.452 41.568 42.059 -0.065 0.000 0.891 28 L HN 0.248 nan 8.230 nan 0.000 0.431 29 M N -0.857 118.603 119.600 -0.233 0.000 2.108 29 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 29 M C 2.304 178.507 176.300 -0.161 0.000 1.066 29 M CA 1.798 56.916 55.300 -0.304 0.000 1.107 29 M CB -1.391 30.788 32.600 -0.702 0.000 1.356 29 M HN 0.537 nan 8.290 nan 0.000 0.406 30 Q N 0.290 120.019 119.800 -0.119 0.000 2.079 30 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 30 Q C 1.957 177.923 176.000 -0.057 0.000 0.974 30 Q CA 1.367 57.132 55.803 -0.064 0.000 0.840 30 Q CB 0.036 28.748 28.738 -0.043 0.000 0.898 30 Q HN 0.589 nan 8.270 nan 0.000 0.430 31 Q N 0.002 119.767 119.800 -0.058 0.000 2.181 31 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 31 Q C 1.991 177.960 176.000 -0.052 0.000 0.980 31 Q CA 1.170 56.946 55.803 -0.045 0.000 0.862 31 Q CB 0.014 28.732 28.738 -0.034 0.000 0.905 31 Q HN 0.419 nan 8.270 nan 0.000 0.429 32 L N -1.028 120.152 121.223 -0.071 0.000 2.492 32 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 32 L C 1.106 177.935 176.870 -0.069 0.000 1.132 32 L CA 0.416 55.211 54.840 -0.075 0.000 0.850 32 L CB -0.076 41.926 42.059 -0.095 0.000 0.966 32 L HN 0.402 nan 8.230 nan 0.000 0.454 33 G N 0.506 109.267 108.800 -0.066 0.000 2.182 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 33 G C 0.221 175.066 174.900 -0.092 0.000 1.042 33 G CA 0.040 45.101 45.100 -0.065 0.000 0.775 33 G HN 0.484 nan 8.290 nan 0.000 0.501 34 A N -0.248 122.522 122.820 -0.084 0.000 2.327 34 A HA 0.856 5.176 4.320 -0.000 0.000 0.283 34 A C 0.680 178.233 177.584 -0.052 0.000 1.127 34 A CA 0.616 52.593 52.037 -0.099 0.000 0.810 34 A CB 0.906 19.900 19.000 -0.010 0.000 1.066 34 A HN 1.039 nan 8.150 nan 0.000 0.492 35 S N 0.581 116.142 115.700 -0.232 0.000 2.681 35 S HA 0.522 4.992 4.470 -0.000 0.000 0.299 35 S C -0.186 174.402 174.600 -0.019 0.000 1.113 35 S CA -0.754 57.367 58.200 -0.131 0.000 1.013 35 S CB 1.384 64.440 63.200 -0.239 0.000 1.076 35 S HN 0.691 nan 8.310 nan 0.000 0.534 36 K N 1.392 121.784 120.400 -0.014 0.000 2.182 36 K HA 0.527 4.847 4.320 -0.000 0.000 0.262 36 K C -0.439 176.216 176.600 0.091 0.000 0.957 36 K CA -0.641 55.541 56.287 -0.176 0.000 0.842 36 K CB 0.723 32.979 32.500 -0.407 0.000 1.099 36 K HN 0.822 nan 8.250 nan 0.000 0.438 37 R N 1.883 122.485 120.500 0.170 0.000 2.752 37 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 37 R C -1.494 174.845 176.300 0.066 0.000 1.026 37 R CA -1.177 55.027 56.100 0.173 0.000 0.901 37 R CB 1.323 31.701 30.300 0.131 0.000 1.243 37 R HN 0.527 nan 8.270 nan 0.000 0.463 38 R N 2.165 122.587 120.500 -0.130 0.000 2.472 38 R HA 0.286 4.626 4.340 -0.000 0.000 0.294 38 R C -1.217 174.891 176.300 -0.320 0.000 1.243 38 R CA -0.547 55.295 56.100 -0.429 0.000 1.023 38 R CB 1.670 31.436 30.300 -0.890 0.000 1.157 38 R HN 0.481 nan 8.270 nan 0.000 0.530 39 V N 4.969 124.705 119.914 -0.298 0.000 2.655 39 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 39 V C 1.218 177.155 176.094 -0.261 0.000 1.044 39 V CA -0.196 61.958 62.300 -0.245 0.000 1.095 39 V CB 0.970 32.665 31.823 -0.214 0.000 0.952 39 V HN 0.717 nan 8.190 nan 0.000 0.485 40 L N 4.693 125.802 121.223 -0.190 0.000 2.601 40 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 40 L C 1.297 178.063 176.870 -0.172 0.000 1.219 40 L CA 1.434 56.174 54.840 -0.165 0.000 0.915 40 L CB -0.096 41.893 42.059 -0.116 0.000 1.160 40 L HN 1.073 nan 8.230 nan 0.000 0.494 41 G N 2.967 111.657 108.800 -0.182 0.000 2.284 41 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 41 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 41 G C 0.163 174.926 174.900 -0.227 0.000 1.009 41 G CA -0.295 44.707 45.100 -0.164 0.000 0.625 41 G HN 0.579 nan 8.290 nan 0.000 0.501 42 N N 0.942 119.414 118.700 -0.380 0.000 2.479 42 N HA 0.414 5.154 4.740 -0.000 0.000 0.285 42 N C -0.284 174.844 175.510 -0.637 0.000 1.075 42 N CA -0.293 52.349 53.050 -0.680 0.000 0.967 42 N CB 0.850 38.594 38.487 -1.240 0.000 1.137 42 N HN 0.418 nan 8.380 nan 0.000 0.472 43 N N 1.371 119.792 118.700 -0.464 0.000 2.920 43 N HA 0.235 4.975 4.740 -0.000 0.000 0.310 43 N C -1.269 174.203 175.510 -0.065 0.000 1.384 43 N CA -0.347 52.576 53.050 -0.211 0.000 1.083 43 N CB -0.150 38.314 38.487 -0.037 0.000 1.389 43 N HN 0.433 nan 8.380 nan 0.000 0.521 44 F N -2.991 116.863 119.950 -0.160 0.000 2.769 44 F HA 0.392 4.919 4.527 -0.000 0.000 0.313 44 F C -1.719 173.945 175.800 -0.227 0.000 1.146 44 F CA -1.706 56.221 58.000 -0.121 0.000 0.934 44 F CB 0.457 39.435 39.000 -0.038 0.000 1.283 44 F HN -0.194 nan 8.300 nan 0.000 0.443 45 Y N 1.149 121.577 120.300 0.215 0.000 2.354 45 Y HA 0.583 5.133 4.550 0.000 0.000 0.322 45 Y C 0.234 176.231 175.900 0.161 0.000 1.253 45 Y CA -0.128 58.015 58.100 0.072 0.000 1.272 45 Y CB 1.472 39.892 38.460 -0.068 0.000 1.255 45 Y HN 0.718 nan 8.280 nan 0.000 0.500 46 E N 0.298 120.625 120.200 0.212 0.000 2.383 46 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 46 E C -2.189 174.453 176.600 0.069 0.000 0.918 46 E CA -1.039 55.474 56.400 0.188 0.000 0.764 46 E CB 1.755 31.615 29.700 0.267 0.000 1.252 46 E HN 0.522 nan 8.360 nan 0.000 0.449 47 Y N 0.936 121.359 120.300 0.204 0.000 2.360 47 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 47 Y C -0.574 175.448 175.900 0.202 0.000 1.039 47 Y CA -0.458 57.736 58.100 0.156 0.000 1.109 47 Y CB 1.468 39.965 38.460 0.061 0.000 1.201 47 Y HN 0.574 nan 8.280 nan 0.000 0.458 48 Y N 0.865 121.274 120.300 0.182 0.000 2.644 48 Y HA 0.860 5.410 4.550 0.000 0.000 0.338 48 Y C -1.672 174.280 175.900 0.086 0.000 1.119 48 Y CA -1.755 56.413 58.100 0.113 0.000 1.060 48 Y CB 1.055 39.563 38.460 0.081 0.000 1.294 48 Y HN 0.369 nan 8.280 nan 0.000 0.472 49 V N -1.053 118.876 119.914 0.025 0.000 3.049 49 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 49 V C -0.735 175.425 176.094 0.110 0.000 1.148 49 V CA -1.014 61.248 62.300 -0.065 0.000 0.990 49 V CB 2.073 33.867 31.823 -0.048 0.000 1.039 49 V HN 0.934 nan 8.190 nan 0.000 0.430 50 N N 0.781 119.527 118.700 0.076 0.000 2.461 50 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 50 N C 0.013 175.559 175.510 0.059 0.000 1.134 50 N CA 0.283 53.398 53.050 0.108 0.000 0.878 50 N CB 0.005 38.547 38.487 0.092 0.000 0.972 50 N HN 0.776 nan 8.380 nan 0.000 0.456 51 D N 1.622 122.040 120.400 0.030 0.000 2.341 51 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 51 D C -2.190 174.113 176.300 0.006 0.000 1.106 51 D CA -1.176 52.827 54.000 0.006 0.000 0.905 51 D CB 0.934 41.721 40.800 -0.021 0.000 1.202 51 D HN -0.002 nan 8.370 nan 0.000 0.426 52 P HA 0.069 nan 4.420 nan 0.000 0.272 52 P C -1.686 175.576 177.300 -0.064 0.000 1.240 52 P CA -0.956 62.140 63.100 -0.007 0.000 0.791 52 P CB 0.256 31.953 31.700 -0.005 0.000 0.978 53 P HA -0.174 nan 4.420 nan 0.000 0.218 53 P C 1.490 178.573 177.300 -0.360 0.000 1.148 53 P CA 1.559 64.477 63.100 -0.302 0.000 0.822 53 P CB 0.135 31.540 31.700 -0.492 0.000 0.784 54 R N -0.158 120.205 120.500 -0.228 0.000 2.083 54 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 54 R C 2.298 178.509 176.300 -0.149 0.000 1.137 54 R CA 1.432 57.424 56.100 -0.180 0.000 0.951 54 R CB -0.551 29.698 30.300 -0.084 0.000 0.851 54 R HN 0.080 nan 8.270 nan 0.000 0.434 55 I N 0.670 121.174 120.570 -0.110 0.000 2.226 55 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 55 I C 2.386 178.439 176.117 -0.107 0.000 1.100 55 I CA 1.096 62.345 61.300 -0.085 0.000 1.374 55 I CB -0.905 37.060 38.000 -0.058 0.000 1.057 55 I HN 0.054 nan 8.210 nan 0.000 0.413 56 V N 0.812 120.641 119.914 -0.141 0.000 2.515 56 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 56 V C 2.535 178.519 176.094 -0.184 0.000 1.058 56 V CA 1.145 63.353 62.300 -0.153 0.000 1.064 56 V CB -0.446 31.278 31.823 -0.165 0.000 0.675 56 V HN 0.323 nan 8.190 nan 0.000 0.461 57 L N -0.411 120.668 121.223 -0.240 0.000 2.056 57 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 57 L C 2.385 179.184 176.870 -0.120 0.000 1.078 57 L CA 1.434 56.138 54.840 -0.227 0.000 0.749 57 L CB -0.663 41.210 42.059 -0.310 0.000 0.901 57 L HN 0.307 nan 8.230 nan 0.000 0.433 58 D N 0.319 120.659 120.400 -0.100 0.000 2.117 58 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 58 D C 2.177 178.452 176.300 -0.041 0.000 0.987 58 D CA 1.144 55.110 54.000 -0.056 0.000 0.829 58 D CB -0.046 40.724 40.800 -0.049 0.000 0.961 58 D HN 0.246 nan 8.370 nan 0.000 0.460 59 K N 0.189 120.556 120.400 -0.055 0.000 2.097 59 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 59 K C 2.251 178.838 176.600 -0.020 0.000 1.049 59 K CA 0.546 56.808 56.287 -0.041 0.000 0.933 59 K CB -0.101 32.364 32.500 -0.058 0.000 0.717 59 K HN 0.192 nan 8.250 nan 0.000 0.442 60 L N 0.567 121.767 121.223 -0.039 0.000 2.217 60 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 60 L C 2.470 179.430 176.870 0.150 0.000 1.107 60 L CA 0.759 55.607 54.840 0.014 0.000 0.783 60 L CB -0.270 41.710 42.059 -0.131 0.000 0.919 60 L HN 0.209 nan 8.230 nan 0.000 0.442 61 E N 0.225 120.466 120.200 0.067 0.000 2.058 61 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 61 E C 2.262 178.893 176.600 0.052 0.000 0.997 61 E CA 2.082 58.519 56.400 0.061 0.000 0.801 61 E CB -0.245 29.467 29.700 0.020 0.000 0.746 61 E HN 0.450 nan 8.360 nan 0.000 0.450 62 C N 0.491 119.813 119.300 0.036 0.000 2.411 62 C HA -0.019 4.441 4.460 -0.000 0.000 0.279 62 C C 2.198 177.208 174.990 0.034 0.000 1.288 62 C CA 0.837 59.868 59.018 0.022 0.000 1.764 62 C CB -1.091 26.655 27.740 0.010 0.000 1.974 62 C HN 0.317 nan 8.230 nan 0.000 0.498 63 R N 0.530 121.087 120.500 0.094 0.000 2.363 63 R HA 0.285 4.625 4.340 -0.000 0.000 0.236 63 R C 1.323 177.646 176.300 0.038 0.000 0.966 63 R CA 0.544 56.714 56.100 0.118 0.000 1.100 63 R CB -0.666 29.773 30.300 0.231 0.000 1.125 63 R HN 0.530 nan 8.270 nan 0.000 0.514 64 G N -0.142 108.652 108.800 -0.011 0.000 2.212 64 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.255 64 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.255 64 G C -0.288 174.421 174.900 -0.319 0.000 1.062 64 G CA -0.297 44.701 45.100 -0.170 0.000 0.815 64 G HN 0.239 nan 8.290 nan 0.000 0.497 65 F N -0.635 119.274 119.950 -0.069 0.000 2.507 65 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 65 F C 0.709 176.491 175.800 -0.030 0.000 1.068 65 F CA -0.960 57.002 58.000 -0.063 0.000 0.965 65 F CB 1.791 40.765 39.000 -0.043 0.000 1.192 65 F HN 0.139 nan 8.300 nan 0.000 0.476 66 R N 1.157 121.777 120.500 0.199 0.000 2.686 66 R HA 0.648 4.988 4.340 -0.000 0.000 0.283 66 R C -1.897 174.518 176.300 0.191 0.000 0.978 66 R CA -0.729 55.459 56.100 0.146 0.000 0.897 66 R CB 1.958 32.314 30.300 0.094 0.000 1.192 66 R HN 0.529 nan 8.270 nan 0.000 0.457 67 V N 5.931 125.945 119.914 0.167 0.000 2.479 67 V HA 0.024 4.144 4.120 -0.000 0.000 0.281 67 V C 0.794 177.004 176.094 0.194 0.000 1.031 67 V CA 0.142 62.567 62.300 0.209 0.000 1.038 67 V CB 1.165 33.127 31.823 0.231 0.000 0.981 67 V HN 0.758 nan 8.190 nan 0.000 0.478 68 L N 4.292 125.643 121.223 0.212 0.000 2.316 68 L HA 0.317 4.657 4.340 -0.000 0.000 0.207 68 L C 0.979 177.929 176.870 0.132 0.000 1.070 68 L CA 1.292 56.236 54.840 0.174 0.000 0.820 68 L CB 0.304 42.490 42.059 0.212 0.000 0.992 68 L HN 0.706 nan 8.230 nan 0.000 0.466 69 S N -0.915 114.868 115.700 0.137 0.000 2.547 69 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 69 S C -1.308 173.315 174.600 0.038 0.000 1.150 69 S CA -0.607 57.636 58.200 0.073 0.000 0.850 69 S CB 1.163 64.385 63.200 0.036 0.000 1.118 69 S HN 0.037 nan 8.310 nan 0.000 0.461 70 M N 3.343 122.906 119.600 -0.062 0.000 2.393 70 M HA 0.625 5.105 4.480 -0.000 0.000 0.299 70 M C -1.254 174.887 176.300 -0.265 0.000 1.103 70 M CA -0.079 55.048 55.300 -0.288 0.000 0.910 70 M CB 2.015 34.384 32.600 -0.385 0.000 1.659 70 M HN 0.700 nan 8.290 nan 0.000 0.445 71 T N 2.190 116.547 114.554 -0.328 0.000 2.816 71 T HA 0.814 5.163 4.350 -0.000 0.000 0.299 71 T C -0.973 173.580 174.700 -0.245 0.000 1.230 71 T CA -0.408 61.558 62.100 -0.224 0.000 1.007 71 T CB 1.905 70.689 68.868 -0.139 0.000 1.289 71 T HN 0.887 nan 8.240 nan 0.000 0.508 72 G N 0.565 109.265 108.800 -0.165 0.000 2.415 72 G HA2 0.621 4.581 3.960 -0.000 0.000 0.327 72 G HA3 0.621 4.581 3.960 -0.000 0.000 0.327 72 G C -1.272 173.572 174.900 -0.094 0.000 1.182 72 G CA -0.471 44.546 45.100 -0.138 0.000 0.924 72 G HN 0.837 nan 8.290 nan 0.000 0.470 73 V N 3.541 123.408 119.914 -0.077 0.000 2.462 73 V HA 0.725 4.845 4.120 -0.000 0.000 0.288 73 V C 0.743 176.814 176.094 -0.037 0.000 1.020 73 V CA 1.199 63.468 62.300 -0.052 0.000 0.857 73 V CB 0.538 32.333 31.823 -0.047 0.000 1.013 73 V HN 2.278 nan 8.190 nan 0.000 0.431 74 G N 6.276 115.058 108.800 -0.030 0.000 2.531 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.274 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.274 74 G C 0.256 175.143 174.900 -0.021 0.000 1.159 74 G CA 0.565 45.653 45.100 -0.020 0.000 0.969 74 G HN 0.889 nan 8.290 nan 0.000 0.554 75 Q N 1.162 120.954 119.800 -0.014 0.000 2.188 75 Q HA 0.287 4.627 4.340 -0.000 0.000 0.212 75 Q C 0.396 176.391 176.000 -0.008 0.000 0.846 75 Q CA 0.555 56.352 55.803 -0.010 0.000 0.989 75 Q CB 0.706 29.442 28.738 -0.002 0.000 1.114 75 Q HN 0.505 nan 8.270 nan 0.000 0.488 76 T N 1.184 115.728 114.554 -0.017 0.000 2.794 76 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 76 T C -0.604 174.059 174.700 -0.063 0.000 0.987 76 T CA -0.451 61.641 62.100 -0.014 0.000 0.993 76 T CB 1.264 70.132 68.868 0.001 0.000 0.939 76 T HN -0.014 nan 8.240 nan 0.000 0.449 77 L N 4.845 126.021 121.223 -0.078 0.000 2.275 77 L HA 0.637 4.977 4.340 -0.000 0.000 0.288 77 L C -0.783 175.904 176.870 -0.306 0.000 1.046 77 L CA -0.282 54.402 54.840 -0.260 0.000 0.805 77 L CB 1.163 43.053 42.059 -0.282 0.000 1.193 77 L HN 0.430 nan 8.230 nan 0.000 0.426 78 V N 3.933 123.590 119.914 -0.429 0.000 2.680 78 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 78 V C -0.923 174.950 176.094 -0.369 0.000 1.052 78 V CA -0.823 61.337 62.300 -0.234 0.000 0.908 78 V CB 2.142 33.906 31.823 -0.099 0.000 1.001 78 V HN 0.647 nan 8.190 nan 0.000 0.431 79 W N 2.224 123.537 121.300 0.021 0.000 2.656 79 W HA 0.465 5.125 4.660 -0.000 0.000 0.327 79 W C -0.572 175.973 176.519 0.044 0.000 1.041 79 W CA -0.730 56.634 57.345 0.031 0.000 1.229 79 W CB 1.959 31.435 29.460 0.027 0.000 1.397 79 W HN 0.583 nan 8.180 nan 0.000 0.479 80 C N 6.213 125.662 119.300 0.248 0.000 2.251 80 C HA 0.709 5.169 4.460 -0.000 0.000 0.323 80 C C -0.234 174.930 174.990 0.290 0.000 1.241 80 C CA -0.201 58.950 59.018 0.222 0.000 1.601 80 C CB -1.282 26.544 27.740 0.143 0.000 2.251 80 C HN 0.494 nan 8.230 nan 0.000 0.488 81 L N 5.342 126.751 121.223 0.310 0.000 2.330 81 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 81 L C -0.163 176.981 176.870 0.457 0.000 1.013 81 L CA -0.311 54.730 54.840 0.335 0.000 0.816 81 L CB 1.365 43.561 42.059 0.229 0.000 1.287 81 L HN 0.684 nan 8.230 nan 0.000 0.435 82 H N 1.614 120.829 119.070 0.243 0.000 2.637 82 H HA 0.392 4.948 4.556 -0.000 0.000 0.363 82 H C -0.863 174.423 175.328 -0.071 0.000 1.131 82 H CA -0.867 55.172 56.048 -0.014 0.000 1.183 82 H CB 1.526 31.181 29.762 -0.177 0.000 1.637 82 H HN 0.245 nan 8.280 nan 0.000 0.531 83 K N 3.685 123.566 120.400 -0.864 0.000 2.228 83 K HA 0.119 4.439 4.320 -0.000 0.000 0.284 83 K C -0.588 175.458 176.600 -0.922 0.000 1.088 83 K CA 0.335 55.996 56.287 -1.043 0.000 0.941 83 K CB -0.296 31.657 32.500 -0.911 0.000 1.158 83 K HN 0.769 nan 8.250 nan 0.000 0.438 84 E N 0.000 119.862 120.200 -0.564 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.209 56.400 -0.318 0.000 0.976 84 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440