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_L 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.351 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 0.019 nan 4.420 nan 0.000 0.219 2 P C -0.120 177.221 177.300 0.069 0.000 1.154 2 P CA 1.181 64.242 63.100 -0.064 0.000 0.826 2 P CB 0.300 31.943 31.700 -0.095 0.000 0.795 3 Y N -0.031 120.447 120.300 0.297 0.000 2.299 3 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 3 Y C 0.542 176.573 175.900 0.218 0.000 1.164 3 Y CA -0.724 57.547 58.100 0.285 0.000 1.234 3 Y CB 0.831 39.400 38.460 0.181 0.000 1.219 3 Y HN -0.162 nan 8.280 nan 0.000 0.497 4 L N 4.038 125.485 121.223 0.373 0.000 2.422 4 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 4 L C -1.658 175.294 176.870 0.137 0.000 0.984 4 L CA -0.597 54.325 54.840 0.137 0.000 0.819 4 L CB 1.847 43.816 42.059 -0.151 0.000 1.330 4 L HN 0.520 nan 8.230 nan 0.000 0.410 5 L N 5.937 127.214 121.223 0.090 0.000 2.376 5 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 5 L C -0.647 176.282 176.870 0.098 0.000 0.987 5 L CA -0.573 54.330 54.840 0.105 0.000 0.828 5 L CB 1.744 43.851 42.059 0.079 0.000 1.249 5 L HN 0.597 nan 8.230 nan 0.000 0.409 6 I N 0.657 121.321 120.570 0.156 0.000 2.892 6 I HA 0.935 5.105 4.170 -0.000 0.000 0.306 6 I C -0.299 175.998 176.117 0.299 0.000 1.078 6 I CA -0.364 61.036 61.300 0.168 0.000 1.032 6 I CB 2.436 40.488 38.000 0.088 0.000 1.229 6 I HN 0.605 nan 8.210 nan 0.000 0.435 7 S N 2.085 117.944 115.700 0.265 0.000 2.625 7 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 7 S C -0.764 174.000 174.600 0.274 0.000 1.161 7 S CA -0.596 57.783 58.200 0.299 0.000 0.820 7 S CB 1.941 65.235 63.200 0.156 0.000 1.137 7 S HN 1.016 nan 8.310 nan 0.000 0.470 8 T N 0.317 115.033 114.554 0.270 0.000 2.932 8 T HA 0.502 4.852 4.350 -0.000 0.000 0.318 8 T C -1.815 172.965 174.700 0.133 0.000 1.265 8 T CA -0.428 61.796 62.100 0.206 0.000 1.036 8 T CB 1.848 70.871 68.868 0.259 0.000 1.209 8 T HN 0.742 nan 8.240 nan 0.000 0.484 9 Q N 2.754 122.610 119.800 0.093 0.000 2.226 9 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 9 Q C 1.067 177.097 176.000 0.050 0.000 0.962 9 Q CA -0.663 55.175 55.803 0.058 0.000 0.887 9 Q CB 1.979 30.742 28.738 0.042 0.000 1.282 9 Q HN 0.787 nan 8.270 nan 0.000 0.449 10 I N -1.039 119.550 120.570 0.032 0.000 4.740 10 I HA -0.462 3.708 4.170 -0.000 0.000 0.046 10 I C 0.393 176.531 176.117 0.034 0.000 0.628 10 I CA 1.648 62.964 61.300 0.026 0.000 0.634 10 I CB -0.596 37.417 38.000 0.022 0.000 0.604 10 I HN 0.578 nan 8.210 nan 0.000 0.157 11 R N 1.336 121.863 120.500 0.045 0.000 2.562 11 R HA 0.449 4.789 4.340 -0.000 0.000 0.298 11 R C 0.594 176.940 176.300 0.077 0.000 0.961 11 R CA -0.306 55.825 56.100 0.052 0.000 0.881 11 R CB 1.620 31.945 30.300 0.040 0.000 1.159 11 R HN 0.543 nan 8.270 nan 0.000 0.450 12 M N 1.035 120.691 119.600 0.095 0.000 2.447 12 M HA 0.055 4.534 4.480 -0.000 0.000 0.264 12 M C 0.764 177.122 176.300 0.096 0.000 1.095 12 M CA 1.193 56.575 55.300 0.136 0.000 1.125 12 M CB 0.081 32.798 32.600 0.195 0.000 1.389 12 M HN 0.265 nan 8.290 nan 0.000 0.459 13 E N 1.805 122.046 120.200 0.068 0.000 2.438 13 E HA 0.153 4.503 4.350 -0.000 0.000 0.192 13 E C 0.068 176.691 176.600 0.038 0.000 1.110 13 E CA 0.102 56.530 56.400 0.048 0.000 0.893 13 E CB -0.221 29.502 29.700 0.039 0.000 0.990 13 E HN 0.401 nan 8.360 nan 0.000 0.490 14 V N -0.868 119.073 119.914 0.046 0.000 3.147 14 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 14 V C -0.023 176.101 176.094 0.050 0.000 1.302 14 V CA -0.309 62.015 62.300 0.040 0.000 1.015 14 V CB 1.962 33.807 31.823 0.036 0.000 1.086 14 V HN 0.223 nan 8.190 nan 0.000 0.437 15 G N 3.437 112.266 108.800 0.049 0.000 2.508 15 G HA2 0.631 4.591 3.960 -0.000 0.000 0.278 15 G HA3 0.631 4.591 3.960 -0.000 0.000 0.278 15 G C -2.450 172.491 174.900 0.069 0.000 1.389 15 G CA -0.867 44.273 45.100 0.066 0.000 1.050 15 G HN 0.710 nan 8.290 nan 0.000 0.522 16 P HA 0.291 nan 4.420 nan 0.000 0.276 16 P C -0.819 176.559 177.300 0.131 0.000 1.252 16 P CA -0.041 63.141 63.100 0.136 0.000 0.802 16 P CB 1.228 33.029 31.700 0.168 0.000 1.035 17 T N 1.995 116.636 114.554 0.146 0.000 2.786 17 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 17 T C 0.102 174.900 174.700 0.163 0.000 0.992 17 T CA -0.332 61.843 62.100 0.125 0.000 0.954 17 T CB 0.430 69.329 68.868 0.051 0.000 0.934 17 T HN 0.205 nan 8.240 nan 0.000 0.440 18 M N 3.583 123.285 119.600 0.170 0.000 2.188 18 M HA 0.231 4.711 4.480 -0.000 0.000 0.354 18 M C 0.983 177.372 176.300 0.149 0.000 1.342 18 M CA -0.368 55.046 55.300 0.189 0.000 1.117 18 M CB 0.768 33.471 32.600 0.170 0.000 1.670 18 M HN 0.515 nan 8.290 nan 0.000 0.466 19 V N 0.436 120.441 119.914 0.152 0.000 3.346 19 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 19 V C 0.355 176.500 176.094 0.085 0.000 1.457 19 V CA 0.304 62.651 62.300 0.079 0.000 1.069 19 V CB -0.301 31.529 31.823 0.012 0.000 0.944 19 V HN 0.867 nan 8.190 nan 0.000 0.449 20 G N 0.566 109.478 108.800 0.187 0.000 2.387 20 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 20 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 20 G C -1.807 173.292 174.900 0.332 0.000 1.509 20 G CA 0.004 45.235 45.100 0.218 0.000 0.806 20 G HN 0.557 nan 8.290 nan 0.000 0.546 21 D N -1.116 119.442 120.400 0.264 0.000 2.588 21 D HA 0.477 5.117 4.640 -0.000 0.000 0.268 21 D C 1.044 177.491 176.300 0.245 0.000 1.176 21 D CA -0.535 53.581 54.000 0.194 0.000 1.080 21 D CB 1.447 42.290 40.800 0.072 0.000 1.186 21 D HN 0.371 nan 8.370 nan 0.000 0.619 22 E N -1.153 119.080 120.200 0.055 0.000 2.085 22 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 22 E C 0.790 177.345 176.600 -0.075 0.000 0.994 22 E CA 1.026 57.379 56.400 -0.078 0.000 0.801 22 E CB -0.208 29.308 29.700 -0.307 0.000 0.743 22 E HN 0.447 nan 8.360 nan 0.000 0.453 23 H N 0.236 119.404 119.070 0.163 0.000 2.610 23 H HA 0.275 4.830 4.556 -0.000 0.000 0.302 23 H C 0.101 175.490 175.328 0.101 0.000 1.063 23 H CA -0.093 56.026 56.048 0.117 0.000 1.159 23 H CB -0.021 29.790 29.762 0.082 0.000 1.427 23 H HN -0.089 nan 8.280 nan 0.000 0.553 24 S N 0.928 116.740 115.700 0.186 0.000 2.603 24 S HA -0.032 4.438 4.470 -0.000 0.000 0.268 24 S C 0.539 175.122 174.600 -0.029 0.000 1.317 24 S CA -0.664 57.565 58.200 0.049 0.000 1.012 24 S CB 1.334 64.494 63.200 -0.067 0.000 0.926 24 S HN 0.374 nan 8.310 nan 0.000 0.539 25 D N 1.853 122.221 120.400 -0.052 0.000 2.368 25 D HA 0.071 4.710 4.640 -0.000 0.000 0.268 25 D C -1.658 174.560 176.300 -0.136 0.000 1.298 25 D CA -1.581 52.389 54.000 -0.050 0.000 0.938 25 D CB 0.856 41.646 40.800 -0.016 0.000 1.101 25 D HN 0.075 nan 8.370 nan 0.000 0.509 26 P HA -0.164 nan 4.420 nan 0.000 0.216 26 P C 1.145 178.383 177.300 -0.104 0.000 1.150 26 P CA 1.038 64.074 63.100 -0.107 0.000 0.843 26 P CB 0.283 31.974 31.700 -0.016 0.000 0.787 27 E N -0.724 119.438 120.200 -0.063 0.000 2.047 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 27 E C 1.873 178.435 176.600 -0.063 0.000 0.987 27 E CA 0.734 57.105 56.400 -0.048 0.000 0.799 27 E CB -0.559 29.127 29.700 -0.023 0.000 0.752 27 E HN -0.003 nan 8.360 nan 0.000 0.449 28 L N 0.702 121.882 121.223 -0.071 0.000 2.046 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 28 L C 2.188 178.975 176.870 -0.138 0.000 1.077 28 L CA 1.698 56.493 54.840 -0.075 0.000 0.747 28 L CB -0.415 41.609 42.059 -0.058 0.000 0.896 28 L HN 0.236 nan 8.230 nan 0.000 0.432 29 M N -0.860 118.601 119.600 -0.231 0.000 2.108 29 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 29 M C 2.300 178.502 176.300 -0.163 0.000 1.066 29 M CA 1.757 56.875 55.300 -0.303 0.000 1.107 29 M CB -1.391 30.793 32.600 -0.692 0.000 1.356 29 M HN 0.528 nan 8.290 nan 0.000 0.406 30 Q N 0.364 120.093 119.800 -0.119 0.000 2.079 30 Q HA -0.197 4.142 4.340 -0.000 0.000 0.200 30 Q C 1.963 177.928 176.000 -0.057 0.000 0.974 30 Q CA 1.437 57.201 55.803 -0.065 0.000 0.840 30 Q CB 0.024 28.736 28.738 -0.043 0.000 0.898 30 Q HN 0.590 nan 8.270 nan 0.000 0.430 31 Q N -0.007 119.758 119.800 -0.058 0.000 2.181 31 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 31 Q C 1.993 177.962 176.000 -0.052 0.000 0.980 31 Q CA 1.165 56.941 55.803 -0.044 0.000 0.862 31 Q CB -0.000 28.718 28.738 -0.033 0.000 0.905 31 Q HN 0.419 nan 8.270 nan 0.000 0.429 32 L N -1.047 120.133 121.223 -0.072 0.000 2.492 32 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 32 L C 1.133 177.961 176.870 -0.071 0.000 1.132 32 L CA 0.428 55.222 54.840 -0.076 0.000 0.850 32 L CB -0.079 41.921 42.059 -0.097 0.000 0.966 32 L HN 0.412 nan 8.230 nan 0.000 0.454 33 G N 0.458 109.218 108.800 -0.068 0.000 2.160 33 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 33 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 33 G C 0.247 175.089 174.900 -0.095 0.000 1.022 33 G CA 0.041 45.101 45.100 -0.067 0.000 0.741 33 G HN 0.485 nan 8.290 nan 0.000 0.508 34 A N -0.261 122.506 122.820 -0.089 0.000 2.316 34 A HA 0.845 5.165 4.320 -0.000 0.000 0.284 34 A C 0.699 178.247 177.584 -0.059 0.000 1.115 34 A CA 0.674 52.647 52.037 -0.106 0.000 0.812 34 A CB 0.858 19.847 19.000 -0.019 0.000 1.064 34 A HN 1.030 nan 8.150 nan 0.000 0.489 35 S N 0.496 116.054 115.700 -0.236 0.000 2.681 35 S HA 0.526 4.995 4.470 -0.000 0.000 0.299 35 S C -0.196 174.401 174.600 -0.005 0.000 1.113 35 S CA -0.751 57.372 58.200 -0.128 0.000 1.013 35 S CB 1.393 64.453 63.200 -0.234 0.000 1.076 35 S HN 0.690 nan 8.310 nan 0.000 0.534 36 K N 1.350 121.747 120.400 -0.004 0.000 2.182 36 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 36 K C -0.468 176.189 176.600 0.094 0.000 0.957 36 K CA -0.643 55.542 56.287 -0.171 0.000 0.842 36 K CB 0.752 33.009 32.500 -0.405 0.000 1.099 36 K HN 0.814 nan 8.250 nan 0.000 0.438 37 R N 1.862 122.464 120.500 0.170 0.000 2.752 37 R HA 0.411 4.750 4.340 -0.000 0.000 0.271 37 R C -1.525 174.809 176.300 0.056 0.000 1.026 37 R CA -1.157 55.044 56.100 0.169 0.000 0.901 37 R CB 1.326 31.701 30.300 0.126 0.000 1.243 37 R HN 0.529 nan 8.270 nan 0.000 0.463 38 R N 2.283 122.701 120.500 -0.137 0.000 2.487 38 R HA 0.281 4.621 4.340 -0.000 0.000 0.288 38 R C -1.194 174.911 176.300 -0.327 0.000 1.394 38 R CA -0.546 55.292 56.100 -0.436 0.000 1.155 38 R CB 1.615 31.382 30.300 -0.888 0.000 1.156 38 R HN 0.483 nan 8.270 nan 0.000 0.553 39 V N 4.985 124.717 119.914 -0.304 0.000 2.673 39 V HA -0.012 4.108 4.120 -0.000 0.000 0.303 39 V C 1.229 177.164 176.094 -0.265 0.000 1.046 39 V CA -0.123 62.028 62.300 -0.249 0.000 1.126 39 V CB 0.895 32.586 31.823 -0.220 0.000 0.934 39 V HN 0.711 nan 8.190 nan 0.000 0.487 40 L N 4.883 125.991 121.223 -0.192 0.000 2.628 40 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 40 L C 1.295 178.062 176.870 -0.172 0.000 1.209 40 L CA 1.452 56.192 54.840 -0.166 0.000 0.930 40 L CB -0.098 41.891 42.059 -0.117 0.000 1.183 40 L HN 1.073 nan 8.230 nan 0.000 0.492 41 G N 3.014 111.705 108.800 -0.181 0.000 2.307 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.210 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.210 41 G C 0.163 174.931 174.900 -0.220 0.000 1.005 41 G CA -0.304 44.701 45.100 -0.160 0.000 0.634 41 G HN 0.577 nan 8.290 nan 0.000 0.496 42 N N 1.005 119.482 118.700 -0.372 0.000 2.479 42 N HA 0.415 5.155 4.740 -0.000 0.000 0.285 42 N C -0.296 174.841 175.510 -0.621 0.000 1.075 42 N CA -0.258 52.396 53.050 -0.660 0.000 0.967 42 N CB 0.828 38.567 38.487 -1.246 0.000 1.137 42 N HN 0.432 nan 8.380 nan 0.000 0.472 43 N N 1.267 119.704 118.700 -0.439 0.000 2.920 43 N HA 0.242 4.982 4.740 -0.000 0.000 0.310 43 N C -1.268 174.211 175.510 -0.051 0.000 1.384 43 N CA -0.358 52.573 53.050 -0.199 0.000 1.083 43 N CB -0.136 38.335 38.487 -0.028 0.000 1.389 43 N HN 0.435 nan 8.380 nan 0.000 0.521 44 F N -2.976 116.878 119.950 -0.160 0.000 2.769 44 F HA 0.404 4.931 4.527 -0.001 0.000 0.313 44 F C -1.734 173.930 175.800 -0.226 0.000 1.146 44 F CA -1.676 56.252 58.000 -0.120 0.000 0.934 44 F CB 0.516 39.493 39.000 -0.037 0.000 1.283 44 F HN -0.197 nan 8.300 nan 0.000 0.443 45 Y N 1.052 121.479 120.300 0.211 0.000 2.403 45 Y HA 0.594 5.144 4.550 -0.000 0.000 0.323 45 Y C 0.167 176.161 175.900 0.156 0.000 1.226 45 Y CA -0.208 57.932 58.100 0.065 0.000 1.235 45 Y CB 1.565 39.981 38.460 -0.074 0.000 1.248 45 Y HN 0.719 nan 8.280 nan 0.000 0.489 46 E N 0.273 120.598 120.200 0.209 0.000 2.408 46 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 46 E C -2.195 174.452 176.600 0.078 0.000 0.935 46 E CA -1.040 55.475 56.400 0.193 0.000 0.775 46 E CB 1.806 31.668 29.700 0.270 0.000 1.277 46 E HN 0.527 nan 8.360 nan 0.000 0.455 47 Y N 0.917 121.342 120.300 0.207 0.000 2.341 47 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 47 Y C -0.624 175.398 175.900 0.202 0.000 1.014 47 Y CA -0.508 57.687 58.100 0.159 0.000 1.111 47 Y CB 1.501 39.999 38.460 0.063 0.000 1.194 47 Y HN 0.573 nan 8.280 nan 0.000 0.462 48 Y N 1.037 121.448 120.300 0.185 0.000 2.644 48 Y HA 0.861 5.411 4.550 -0.000 0.000 0.338 48 Y C -1.652 174.300 175.900 0.085 0.000 1.119 48 Y CA -1.743 56.425 58.100 0.114 0.000 1.060 48 Y CB 1.051 39.560 38.460 0.082 0.000 1.294 48 Y HN 0.367 nan 8.280 nan 0.000 0.472 49 V N -1.004 118.918 119.914 0.014 0.000 3.049 49 V HA 0.508 4.628 4.120 -0.000 0.000 0.309 49 V C -0.720 175.436 176.094 0.104 0.000 1.148 49 V CA -1.013 61.244 62.300 -0.072 0.000 0.990 49 V CB 2.098 33.889 31.823 -0.053 0.000 1.039 49 V HN 0.931 nan 8.190 nan 0.000 0.430 50 N N 0.796 119.538 118.700 0.070 0.000 2.461 50 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 50 N C -0.004 175.540 175.510 0.057 0.000 1.134 50 N CA 0.256 53.369 53.050 0.105 0.000 0.878 50 N CB -0.010 38.531 38.487 0.090 0.000 0.972 50 N HN 0.771 nan 8.380 nan 0.000 0.456 51 D N 1.570 121.987 120.400 0.028 0.000 2.339 51 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 51 D C -2.194 174.108 176.300 0.004 0.000 1.115 51 D CA -1.171 52.832 54.000 0.004 0.000 0.917 51 D CB 0.952 41.738 40.800 -0.023 0.000 1.192 51 D HN 0.001 nan 8.370 nan 0.000 0.428 52 P HA 0.082 nan 4.420 nan 0.000 0.274 52 P C -1.700 175.561 177.300 -0.064 0.000 1.246 52 P CA -0.998 62.097 63.100 -0.008 0.000 0.795 52 P CB 0.269 31.967 31.700 -0.004 0.000 1.006 53 P HA -0.172 nan 4.420 nan 0.000 0.218 53 P C 1.464 178.548 177.300 -0.360 0.000 1.148 53 P CA 1.516 64.436 63.100 -0.300 0.000 0.822 53 P CB 0.167 31.588 31.700 -0.466 0.000 0.784 54 R N -0.152 120.217 120.500 -0.219 0.000 2.073 54 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 54 R C 2.291 178.503 176.300 -0.146 0.000 1.134 54 R CA 1.306 57.302 56.100 -0.174 0.000 0.952 54 R CB -0.496 29.757 30.300 -0.078 0.000 0.850 54 R HN 0.084 nan 8.270 nan 0.000 0.433 55 I N 0.678 121.182 120.570 -0.110 0.000 2.226 55 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 55 I C 2.368 178.421 176.117 -0.107 0.000 1.100 55 I CA 1.066 62.315 61.300 -0.085 0.000 1.374 55 I CB -0.872 37.093 38.000 -0.058 0.000 1.057 55 I HN 0.044 nan 8.210 nan 0.000 0.413 56 V N 0.827 120.655 119.914 -0.143 0.000 2.515 56 V HA -0.211 3.908 4.120 -0.000 0.000 0.250 56 V C 2.538 178.520 176.094 -0.187 0.000 1.058 56 V CA 1.150 63.357 62.300 -0.155 0.000 1.064 56 V CB -0.451 31.270 31.823 -0.170 0.000 0.675 56 V HN 0.321 nan 8.190 nan 0.000 0.461 57 L N -0.380 120.698 121.223 -0.242 0.000 2.056 57 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 57 L C 2.394 179.193 176.870 -0.119 0.000 1.078 57 L CA 1.457 56.160 54.840 -0.228 0.000 0.749 57 L CB -0.670 41.205 42.059 -0.306 0.000 0.901 57 L HN 0.311 nan 8.230 nan 0.000 0.433 58 D N 0.299 120.639 120.400 -0.099 0.000 2.117 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 58 D C 2.173 178.449 176.300 -0.041 0.000 0.987 58 D CA 1.138 55.105 54.000 -0.055 0.000 0.829 58 D CB -0.049 40.722 40.800 -0.048 0.000 0.961 58 D HN 0.257 nan 8.370 nan 0.000 0.460 59 K N 0.223 120.590 120.400 -0.056 0.000 2.097 59 K HA -0.051 4.268 4.320 -0.000 0.000 0.206 59 K C 2.262 178.851 176.600 -0.019 0.000 1.049 59 K CA 0.565 56.828 56.287 -0.041 0.000 0.933 59 K CB -0.129 32.336 32.500 -0.059 0.000 0.717 59 K HN 0.189 nan 8.250 nan 0.000 0.442 60 L N 0.652 121.852 121.223 -0.038 0.000 2.217 60 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 60 L C 2.472 179.435 176.870 0.154 0.000 1.107 60 L CA 0.785 55.636 54.840 0.019 0.000 0.783 60 L CB -0.289 41.692 42.059 -0.130 0.000 0.919 60 L HN 0.221 nan 8.230 nan 0.000 0.442 61 E N 0.216 120.456 120.200 0.068 0.000 2.051 61 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 61 E C 2.257 178.888 176.600 0.051 0.000 0.991 61 E CA 1.973 58.410 56.400 0.062 0.000 0.799 61 E CB -0.235 29.477 29.700 0.020 0.000 0.748 61 E HN 0.445 nan 8.360 nan 0.000 0.449 62 C N 0.524 119.845 119.300 0.035 0.000 2.411 62 C HA -0.002 4.457 4.460 -0.000 0.000 0.279 62 C C 2.123 177.133 174.990 0.033 0.000 1.288 62 C CA 0.775 59.806 59.018 0.021 0.000 1.764 62 C CB -1.082 26.663 27.740 0.009 0.000 1.974 62 C HN 0.304 nan 8.230 nan 0.000 0.498 63 R N 0.475 121.030 120.500 0.091 0.000 2.391 63 R HA 0.298 4.638 4.340 -0.000 0.000 0.249 63 R C 1.290 177.613 176.300 0.039 0.000 0.957 63 R CA 0.514 56.682 56.100 0.113 0.000 1.093 63 R CB -0.604 29.830 30.300 0.224 0.000 1.156 63 R HN 0.496 nan 8.270 nan 0.000 0.526 64 G N -0.008 108.786 108.800 -0.010 0.000 2.225 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 64 G C -0.281 174.434 174.900 -0.308 0.000 1.060 64 G CA -0.221 44.781 45.100 -0.163 0.000 0.833 64 G HN 0.248 nan 8.290 nan 0.000 0.498 65 F N -0.698 119.212 119.950 -0.067 0.000 2.507 65 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 65 F C 0.718 176.501 175.800 -0.029 0.000 1.068 65 F CA -0.954 57.009 58.000 -0.062 0.000 0.965 65 F CB 1.790 40.765 39.000 -0.041 0.000 1.192 65 F HN 0.141 nan 8.300 nan 0.000 0.476 66 R N 1.142 121.762 120.500 0.200 0.000 2.686 66 R HA 0.638 4.978 4.340 -0.000 0.000 0.283 66 R C -1.907 174.508 176.300 0.192 0.000 0.978 66 R CA -0.724 55.464 56.100 0.147 0.000 0.897 66 R CB 1.949 32.306 30.300 0.094 0.000 1.192 66 R HN 0.526 nan 8.270 nan 0.000 0.457 67 V N 5.889 125.904 119.914 0.169 0.000 2.479 67 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 67 V C 0.778 176.988 176.094 0.195 0.000 1.031 67 V CA 0.164 62.590 62.300 0.211 0.000 1.038 67 V CB 1.164 33.126 31.823 0.232 0.000 0.981 67 V HN 0.754 nan 8.190 nan 0.000 0.478 68 L N 4.280 125.631 121.223 0.213 0.000 2.316 68 L HA 0.327 4.667 4.340 -0.000 0.000 0.207 68 L C 0.971 177.920 176.870 0.131 0.000 1.070 68 L CA 1.282 56.226 54.840 0.173 0.000 0.820 68 L CB 0.328 42.513 42.059 0.209 0.000 0.992 68 L HN 0.708 nan 8.230 nan 0.000 0.466 69 S N -0.938 114.844 115.700 0.136 0.000 2.550 69 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 69 S C -1.326 173.296 174.600 0.036 0.000 1.145 69 S CA -0.597 57.645 58.200 0.071 0.000 0.852 69 S CB 1.223 64.444 63.200 0.034 0.000 1.119 69 S HN 0.036 nan 8.310 nan 0.000 0.465 70 M N 3.109 122.668 119.600 -0.068 0.000 2.386 70 M HA 0.623 5.103 4.480 -0.000 0.000 0.293 70 M C -1.326 174.816 176.300 -0.264 0.000 1.120 70 M CA -0.076 55.047 55.300 -0.294 0.000 0.909 70 M CB 2.046 34.406 32.600 -0.401 0.000 1.661 70 M HN 0.701 nan 8.290 nan 0.000 0.452 71 T N 2.095 116.454 114.554 -0.326 0.000 2.816 71 T HA 0.813 5.162 4.350 -0.000 0.000 0.299 71 T C -1.015 173.539 174.700 -0.244 0.000 1.230 71 T CA -0.377 61.589 62.100 -0.223 0.000 1.007 71 T CB 1.919 70.704 68.868 -0.138 0.000 1.289 71 T HN 0.894 nan 8.240 nan 0.000 0.508 72 G N 0.532 109.234 108.800 -0.164 0.000 2.415 72 G HA2 0.623 4.583 3.960 -0.000 0.000 0.327 72 G HA3 0.623 4.583 3.960 -0.000 0.000 0.327 72 G C -1.277 173.568 174.900 -0.092 0.000 1.182 72 G CA -0.469 44.549 45.100 -0.136 0.000 0.924 72 G HN 0.837 nan 8.290 nan 0.000 0.470 73 V N 3.510 123.378 119.914 -0.076 0.000 2.462 73 V HA 0.726 4.845 4.120 -0.000 0.000 0.288 73 V C 0.740 176.813 176.094 -0.036 0.000 1.020 73 V CA 1.195 63.464 62.300 -0.051 0.000 0.857 73 V CB 0.540 32.335 31.823 -0.047 0.000 1.013 73 V HN 2.282 nan 8.190 nan 0.000 0.431 74 G N 6.297 115.079 108.800 -0.029 0.000 2.531 74 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.274 74 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.274 74 G C 0.262 175.149 174.900 -0.021 0.000 1.159 74 G CA 0.561 45.650 45.100 -0.020 0.000 0.969 74 G HN 0.881 nan 8.290 nan 0.000 0.554 75 Q N 1.146 120.938 119.800 -0.013 0.000 2.204 75 Q HA 0.276 4.616 4.340 -0.000 0.000 0.209 75 Q C 0.507 176.502 176.000 -0.008 0.000 0.861 75 Q CA 0.592 56.389 55.803 -0.010 0.000 0.971 75 Q CB 0.606 29.343 28.738 -0.002 0.000 1.095 75 Q HN 0.504 nan 8.270 nan 0.000 0.486 76 T N 1.167 115.712 114.554 -0.016 0.000 2.829 76 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 76 T C -0.618 174.046 174.700 -0.060 0.000 0.990 76 T CA -0.445 61.647 62.100 -0.012 0.000 1.028 76 T CB 1.237 70.106 68.868 0.002 0.000 0.951 76 T HN -0.017 nan 8.240 nan 0.000 0.460 77 L N 4.745 125.923 121.223 -0.074 0.000 2.282 77 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 77 L C -0.800 175.895 176.870 -0.291 0.000 1.033 77 L CA -0.314 54.373 54.840 -0.254 0.000 0.807 77 L CB 1.239 43.133 42.059 -0.276 0.000 1.209 77 L HN 0.430 nan 8.230 nan 0.000 0.423 78 V N 3.811 123.475 119.914 -0.417 0.000 2.680 78 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 78 V C -0.949 174.928 176.094 -0.362 0.000 1.052 78 V CA -0.816 61.355 62.300 -0.215 0.000 0.908 78 V CB 2.214 33.982 31.823 -0.092 0.000 1.001 78 V HN 0.649 nan 8.190 nan 0.000 0.431 79 W N 2.021 123.333 121.300 0.020 0.000 2.656 79 W HA 0.470 5.130 4.660 -0.000 0.000 0.327 79 W C -0.648 175.896 176.519 0.043 0.000 1.041 79 W CA -0.713 56.650 57.345 0.030 0.000 1.229 79 W CB 1.965 31.441 29.460 0.026 0.000 1.397 79 W HN 0.577 nan 8.180 nan 0.000 0.479 80 C N 6.153 125.605 119.300 0.254 0.000 2.251 80 C HA 0.694 5.154 4.460 -0.000 0.000 0.323 80 C C -0.228 174.936 174.990 0.291 0.000 1.241 80 C CA -0.226 58.926 59.018 0.223 0.000 1.601 80 C CB -1.303 26.522 27.740 0.141 0.000 2.251 80 C HN 0.487 nan 8.230 nan 0.000 0.488 81 L N 5.322 126.730 121.223 0.309 0.000 2.330 81 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 81 L C -0.129 177.021 176.870 0.466 0.000 1.013 81 L CA -0.278 54.764 54.840 0.337 0.000 0.816 81 L CB 1.283 43.478 42.059 0.226 0.000 1.287 81 L HN 0.679 nan 8.230 nan 0.000 0.435 82 H N 1.637 120.861 119.070 0.256 0.000 2.637 82 H HA 0.384 4.940 4.556 -0.000 0.000 0.363 82 H C -0.869 174.418 175.328 -0.068 0.000 1.131 82 H CA -0.874 55.174 56.048 0.000 0.000 1.183 82 H CB 1.500 31.166 29.762 -0.159 0.000 1.637 82 H HN 0.247 nan 8.280 nan 0.000 0.531 83 K N 3.709 123.605 120.400 -0.841 0.000 2.237 83 K HA 0.110 4.430 4.320 -0.000 0.000 0.283 83 K C -0.563 175.493 176.600 -0.906 0.000 1.080 83 K CA 0.367 56.038 56.287 -1.027 0.000 0.965 83 K CB -0.295 31.662 32.500 -0.904 0.000 1.098 83 K HN 0.769 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.866 120.200 -0.557 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 -0.319 0.000 0.976 84 E CB 0.000 29.619 29.700 -0.135 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440