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 2wh1_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 R N 0.184 120.558 120.500 -0.210 0.000 2.598 2 R HA 0.723 5.063 4.340 0.000 0.000 0.279 2 R C -0.270 175.588 176.300 -0.737 0.000 0.984 2 R CA -0.908 54.935 56.100 -0.429 0.000 0.999 2 R CB 1.946 31.983 30.300 -0.440 0.000 1.114 2 R HN 0.494 nan 8.270 nan 0.000 0.493 3 R N 2.248 122.391 120.500 -0.595 0.000 2.229 3 R HA 0.237 4.577 4.340 0.000 0.000 0.328 3 R C -1.049 174.952 176.300 -0.499 0.000 1.009 3 R CA -0.119 55.713 56.100 -0.447 0.000 0.864 3 R CB 0.455 30.646 30.300 -0.181 0.000 1.085 3 R HN 0.483 nan 8.270 nan 0.000 0.453 4 Y N 1.281 121.558 120.300 -0.038 0.000 2.753 4 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 4 Y C -0.365 175.436 175.900 -0.165 0.000 1.147 4 Y CA -1.220 56.836 58.100 -0.073 0.000 1.173 4 Y CB 1.538 39.963 38.460 -0.058 0.000 1.361 4 Y HN 0.469 nan 8.280 nan 0.000 0.545 5 E N 0.458 120.643 120.200 -0.024 0.000 2.528 5 E HA 0.365 4.715 4.350 0.000 0.000 0.277 5 E C -1.772 174.632 176.600 -0.327 0.000 0.980 5 E CA -0.342 55.829 56.400 -0.382 0.000 0.796 5 E CB 1.819 31.248 29.700 -0.452 0.000 1.427 5 E HN 0.211 nan 8.360 nan 0.000 0.394 6 V N 3.066 122.822 119.914 -0.263 0.000 2.508 6 V HA 0.126 4.246 4.120 0.000 0.000 0.281 6 V C 0.095 176.060 176.094 -0.214 0.000 1.041 6 V CA -0.068 62.150 62.300 -0.137 0.000 1.016 6 V CB 0.570 32.419 31.823 0.044 0.000 0.984 6 V HN 0.589 nan 8.190 nan 0.000 0.478 7 N N 5.812 124.435 118.700 -0.128 0.000 2.518 7 N HA 0.517 5.257 4.740 0.000 0.000 0.254 7 N C -1.036 174.448 175.510 -0.044 0.000 0.979 7 N CA -0.493 52.508 53.050 -0.081 0.000 0.930 7 N CB 1.541 40.028 38.487 -0.000 0.000 1.152 7 N HN 0.521 nan 8.380 nan 0.000 0.505 8 I N 2.477 123.008 120.570 -0.065 0.000 2.404 8 I HA 0.372 4.542 4.170 0.000 0.000 0.293 8 I C -0.392 175.682 176.117 -0.071 0.000 0.992 8 I CA -0.989 60.292 61.300 -0.032 0.000 1.149 8 I CB 1.921 39.947 38.000 0.043 0.000 1.315 8 I HN 0.078 nan 8.210 nan 0.000 0.446 9 V N 7.234 127.076 119.914 -0.119 0.000 2.444 9 V HA 0.429 4.549 4.120 0.000 0.000 0.294 9 V C -0.257 175.758 176.094 -0.132 0.000 1.022 9 V CA -0.556 61.596 62.300 -0.247 0.000 0.850 9 V CB 1.611 33.149 31.823 -0.475 0.000 0.992 9 V HN 0.410 nan 8.190 nan 0.000 0.426 10 L N 3.045 124.239 121.223 -0.048 0.000 2.334 10 L HA 0.535 4.875 4.340 0.000 0.000 0.270 10 L C 0.624 177.480 176.870 -0.023 0.000 1.018 10 L CA -0.524 54.308 54.840 -0.013 0.000 0.811 10 L CB 0.843 42.916 42.059 0.024 0.000 1.271 10 L HN 0.573 nan 8.230 nan 0.000 0.443 11 N N 3.291 121.970 118.700 -0.036 0.000 2.417 11 N HA -0.008 4.732 4.740 0.000 0.000 0.272 11 N C -1.694 173.797 175.510 -0.031 0.000 1.304 11 N CA -0.854 52.175 53.050 -0.035 0.000 0.906 11 N CB 1.015 39.481 38.487 -0.035 0.000 1.135 11 N HN 0.397 nan 8.380 nan 0.000 0.483 12 P HA -0.152 nan 4.420 nan 0.000 0.215 12 P C 0.441 177.729 177.300 -0.020 0.000 1.153 12 P CA 1.154 64.266 63.100 0.019 0.000 0.853 12 P CB 0.209 31.944 31.700 0.057 0.000 0.788 13 N N -0.075 118.614 118.700 -0.019 0.000 2.696 13 N HA -0.042 4.698 4.740 0.000 0.000 0.196 13 N C 1.298 176.784 175.510 -0.039 0.000 1.220 13 N CA 0.560 53.597 53.050 -0.022 0.000 0.940 13 N CB -0.395 38.082 38.487 -0.016 0.000 0.999 13 N HN 0.321 nan 8.380 nan 0.000 0.447 14 L N 0.289 121.473 121.223 -0.065 0.000 2.767 14 L HA 0.068 4.408 4.340 0.000 0.000 0.157 14 L C 0.307 177.128 176.870 -0.082 0.000 1.227 14 L CA 0.053 54.845 54.840 -0.079 0.000 1.557 14 L CB -0.017 41.975 42.059 -0.111 0.000 2.290 14 L HN 0.169 nan 8.230 nan 0.000 0.495 15 D N -3.747 116.594 120.400 -0.099 0.000 2.808 15 D HA -0.005 4.635 4.640 0.000 0.000 0.294 15 D C -0.364 175.884 176.300 -0.088 0.000 1.278 15 D CA -0.685 53.265 54.000 -0.084 0.000 0.756 15 D CB 0.204 40.974 40.800 -0.050 0.000 1.271 15 D HN 0.371 nan 8.370 nan 0.000 0.425 16 Q N -0.125 119.636 119.800 -0.066 0.000 2.561 16 Q HA -0.021 4.319 4.340 0.000 0.000 0.217 16 Q C 0.011 175.988 176.000 -0.039 0.000 0.980 16 Q CA 1.181 56.953 55.803 -0.052 0.000 0.927 16 Q CB -0.395 28.326 28.738 -0.029 0.000 0.980 16 Q HN 0.333 nan 8.270 nan 0.000 0.525 17 S N -0.071 115.605 115.700 -0.039 0.000 2.575 17 S HA 0.215 4.685 4.470 0.000 0.000 0.237 17 S C 0.599 175.179 174.600 -0.033 0.000 0.975 17 S CA -0.195 57.987 58.200 -0.030 0.000 0.960 17 S CB 0.396 63.581 63.200 -0.024 0.000 0.822 17 S HN 0.448 nan 8.310 nan 0.000 0.472 18 Q N -0.366 119.407 119.800 -0.045 0.000 2.452 18 Q HA 0.329 4.669 4.340 0.000 0.000 0.190 18 Q C 1.556 177.522 176.000 -0.058 0.000 0.710 18 Q CA -0.190 55.585 55.803 -0.046 0.000 0.917 18 Q CB -0.295 28.413 28.738 -0.050 0.000 1.282 18 Q HN 0.287 nan 8.270 nan 0.000 0.447 19 L N 1.396 122.565 121.223 -0.090 0.000 2.081 19 L HA -0.130 4.210 4.340 0.000 0.000 0.212 19 L C 2.096 178.924 176.870 -0.070 0.000 1.080 19 L CA 1.794 56.560 54.840 -0.123 0.000 0.754 19 L CB -0.156 41.760 42.059 -0.239 0.000 0.893 19 L HN 0.336 nan 8.230 nan 0.000 0.433 20 A N -0.780 122.009 122.820 -0.052 0.000 2.016 20 A HA -0.053 4.267 4.320 0.000 0.000 0.217 20 A C 1.812 179.387 177.584 -0.016 0.000 1.162 20 A CA 0.841 52.865 52.037 -0.021 0.000 0.662 20 A CB -0.399 18.590 19.000 -0.017 0.000 0.812 20 A HN 0.422 nan 8.150 nan 0.000 0.450 21 L N -0.326 120.882 121.223 -0.024 0.000 2.610 21 L HA 0.059 4.399 4.340 0.000 0.000 0.232 21 L C 1.978 178.836 176.870 -0.019 0.000 1.149 21 L CA 1.056 55.883 54.840 -0.021 0.000 0.872 21 L CB -0.224 41.821 42.059 -0.024 0.000 0.992 21 L HN 0.282 nan 8.230 nan 0.000 0.447 22 E N -0.529 119.662 120.200 -0.016 0.000 2.228 22 E HA 0.048 4.398 4.350 0.000 0.000 0.197 22 E C 1.895 178.502 176.600 0.011 0.000 0.909 22 E CA 0.210 56.606 56.400 -0.006 0.000 0.911 22 E CB 0.107 29.802 29.700 -0.007 0.000 0.887 22 E HN 0.307 nan 8.360 nan 0.000 0.481 23 K N 1.500 121.917 120.400 0.028 0.000 2.228 23 K HA -0.235 4.085 4.320 0.000 0.000 0.205 23 K C 2.047 178.652 176.600 0.008 0.000 1.045 23 K CA 1.841 58.162 56.287 0.057 0.000 0.931 23 K CB -0.146 32.399 32.500 0.074 0.000 0.727 23 K HN 0.317 nan 8.250 nan 0.000 0.458 24 E N 1.165 121.361 120.200 -0.007 0.000 2.028 24 E HA -0.178 4.172 4.350 0.000 0.000 0.191 24 E C 1.919 178.495 176.600 -0.039 0.000 0.988 24 E CA 0.955 57.340 56.400 -0.025 0.000 0.799 24 E CB -0.330 29.357 29.700 -0.021 0.000 0.755 24 E HN 0.061 nan 8.360 nan 0.000 0.447 25 I N 1.536 122.087 120.570 -0.033 0.000 2.300 25 I HA -0.277 3.893 4.170 0.000 0.000 0.252 25 I C 2.505 178.584 176.117 -0.062 0.000 1.119 25 I CA 1.330 62.602 61.300 -0.045 0.000 1.384 25 I CB -0.936 37.043 38.000 -0.035 0.000 1.062 25 I HN 0.276 nan 8.210 nan 0.000 0.426 26 I N 0.198 120.737 120.570 -0.053 0.000 2.193 26 I HA -0.269 3.901 4.170 0.000 0.000 0.240 26 I C 2.634 178.674 176.117 -0.128 0.000 1.084 26 I CA 0.944 62.199 61.300 -0.076 0.000 1.365 26 I CB -0.426 37.544 38.000 -0.051 0.000 1.064 26 I HN 0.237 nan 8.210 nan 0.000 0.410 27 Q N 0.995 120.714 119.800 -0.135 0.000 2.096 27 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 27 Q C 2.245 178.186 176.000 -0.099 0.000 0.982 27 Q CA 1.635 57.358 55.803 -0.133 0.000 0.850 27 Q CB -0.557 28.119 28.738 -0.103 0.000 0.901 27 Q HN 0.550 nan 8.270 nan 0.000 0.422 28 R N 0.330 120.777 120.500 -0.088 0.000 2.115 28 R HA 0.022 4.362 4.340 0.000 0.000 0.226 28 R C 2.308 178.538 176.300 -0.118 0.000 1.100 28 R CA 0.938 56.988 56.100 -0.083 0.000 0.980 28 R CB -0.318 29.939 30.300 -0.072 0.000 0.875 28 R HN 0.249 nan 8.270 nan 0.000 0.445 29 A N 1.595 124.327 122.820 -0.146 0.000 1.841 29 A HA -0.092 4.228 4.320 0.000 0.000 0.214 29 A C 2.132 179.589 177.584 -0.211 0.000 1.195 29 A CA 1.010 52.907 52.037 -0.233 0.000 0.611 29 A CB -0.622 18.257 19.000 -0.201 0.000 0.835 29 A HN 0.156 nan 8.150 nan 0.000 0.443 30 L N -0.594 120.557 121.223 -0.119 0.000 2.187 30 L HA -0.182 4.158 4.340 0.000 0.000 0.213 30 L C 2.447 179.307 176.870 -0.017 0.000 1.100 30 L CA 1.795 56.607 54.840 -0.046 0.000 0.765 30 L CB -0.709 41.315 42.059 -0.058 0.000 0.904 30 L HN 0.603 nan 8.230 nan 0.000 0.437 31 E N 0.610 120.783 120.200 -0.045 0.000 2.285 31 E HA -0.125 4.225 4.350 0.000 0.000 0.194 31 E C 1.704 178.308 176.600 0.006 0.000 0.997 31 E CA 0.478 56.868 56.400 -0.017 0.000 0.845 31 E CB 0.184 29.865 29.700 -0.031 0.000 0.782 31 E HN 0.582 nan 8.360 nan 0.000 0.491 32 N N -1.019 117.667 118.700 -0.022 0.000 2.368 32 N HA -0.028 4.712 4.740 0.000 0.000 0.176 32 N C 0.585 176.261 175.510 0.276 0.000 1.021 32 N CA 0.420 53.492 53.050 0.035 0.000 0.888 32 N CB 0.267 38.685 38.487 -0.114 0.000 0.995 32 N HN 0.214 nan 8.380 nan 0.000 0.437 33 Y N 0.739 121.039 120.300 -0.001 0.000 2.607 33 Y HA 0.226 4.776 4.550 0.000 0.000 0.266 33 Y C 0.806 176.714 175.900 0.012 0.000 1.178 33 Y CA -0.846 57.257 58.100 0.005 0.000 1.226 33 Y CB 0.698 39.161 38.460 0.005 0.000 1.144 33 Y HN -0.064 nan 8.280 nan 0.000 0.528 34 G N 1.991 110.884 108.800 0.155 0.000 2.880 34 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 34 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 34 G C -0.459 174.491 174.900 0.083 0.000 0.486 34 G CA 0.127 45.281 45.100 0.090 0.000 0.914 34 G HN 0.643 nan 8.290 nan 0.000 0.427 35 A N 3.375 126.228 122.820 0.055 0.000 2.538 35 A HA 0.630 4.950 4.320 0.000 0.000 0.293 35 A C 0.191 177.789 177.584 0.024 0.000 1.065 35 A CA 0.069 52.135 52.037 0.049 0.000 0.936 35 A CB 0.685 19.724 19.000 0.064 0.000 1.481 35 A HN 1.386 nan 8.150 nan 0.000 0.394 36 R N 3.045 123.557 120.500 0.020 0.000 2.853 36 R HA 0.300 4.640 4.340 0.000 0.000 0.238 36 R C -0.320 175.992 176.300 0.019 0.000 1.538 36 R CA -0.069 56.039 56.100 0.014 0.000 1.166 36 R CB -0.504 29.803 30.300 0.012 0.000 1.201 36 R HN 0.519 nan 8.270 nan 0.000 0.606 37 V N 4.713 124.635 119.914 0.014 0.000 2.625 37 V HA -0.158 3.962 4.120 0.000 0.000 0.305 37 V C 1.004 177.129 176.094 0.052 0.000 1.055 37 V CA 0.908 63.225 62.300 0.028 0.000 1.209 37 V CB 0.360 32.180 31.823 -0.006 0.000 0.877 37 V HN 0.780 nan 8.190 nan 0.000 0.489 38 E N 3.845 124.094 120.200 0.082 0.000 3.349 38 E HA 0.285 4.635 4.350 0.000 0.000 0.412 38 E C 0.469 177.153 176.600 0.141 0.000 0.363 38 E CA -0.831 55.626 56.400 0.095 0.000 2.411 38 E CB 0.334 30.089 29.700 0.091 0.000 2.217 38 E HN 0.587 nan 8.360 nan 0.000 0.453 39 K N 0.450 120.962 120.400 0.187 0.000 2.293 39 K HA 0.248 4.568 4.320 0.000 0.000 0.248 39 K C -0.414 176.373 176.600 0.311 0.000 1.094 39 K CA 0.112 56.531 56.287 0.220 0.000 0.824 39 K CB 0.317 32.960 32.500 0.239 0.000 1.106 39 K HN 0.106 nan 8.250 nan 0.000 0.514 40 V N -0.524 119.577 119.914 0.311 0.000 3.155 40 V HA 0.201 4.321 4.120 0.000 0.000 0.272 40 V C -2.030 174.204 176.094 0.233 0.000 1.639 40 V CA -0.573 61.963 62.300 0.393 0.000 1.006 40 V CB 2.202 34.229 31.823 0.341 0.000 1.244 40 V HN 0.865 nan 8.190 nan 0.000 0.458 41 E N 2.094 122.446 120.200 0.253 0.000 2.430 41 E HA 0.568 4.918 4.350 0.000 0.000 0.279 41 E C -1.470 175.175 176.600 0.074 0.000 1.003 41 E CA -0.584 55.859 56.400 0.071 0.000 0.801 41 E CB 2.541 32.170 29.700 -0.119 0.000 1.313 41 E HN 0.720 nan 8.360 nan 0.000 0.459 42 E N 2.260 122.466 120.200 0.011 0.000 3.554 42 E HA 0.094 4.444 4.350 0.000 0.000 0.286 42 E C -0.193 176.333 176.600 -0.123 0.000 1.173 42 E CA 0.073 56.459 56.400 -0.024 0.000 1.117 42 E CB 0.111 29.868 29.700 0.095 0.000 1.323 42 E HN 0.382 nan 8.360 nan 0.000 0.394 43 L N 1.306 122.447 121.223 -0.137 0.000 2.563 43 L HA -0.052 4.288 4.340 0.000 0.000 0.230 43 L C 1.394 178.132 176.870 -0.220 0.000 1.162 43 L CA 1.808 56.553 54.840 -0.157 0.000 0.812 43 L CB -1.414 40.548 42.059 -0.162 0.000 0.935 43 L HN 0.595 nan 8.230 nan 0.000 0.451 44 G N -0.627 107.890 108.800 -0.472 0.000 2.801 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 44 G C -0.243 174.412 174.900 -0.408 0.000 1.385 44 G CA -0.257 44.319 45.100 -0.874 0.000 0.894 44 G HN 0.351 nan 8.290 nan 0.000 0.562 45 L N 0.103 121.302 121.223 -0.041 0.000 2.742 45 L HA 0.309 4.649 4.340 0.000 0.000 0.297 45 L C 0.912 177.849 176.870 0.113 0.000 1.238 45 L CA 1.444 56.401 54.840 0.196 0.000 0.895 45 L CB -0.116 42.094 42.059 0.252 0.000 1.166 45 L HN 0.777 nan 8.230 nan 0.000 0.494 46 R N 4.331 124.938 120.500 0.177 0.000 2.643 46 R HA 0.411 4.751 4.340 0.000 0.000 0.269 46 R C -0.913 175.467 176.300 0.133 0.000 1.037 46 R CA -1.079 55.086 56.100 0.109 0.000 0.894 46 R CB 1.484 31.780 30.300 -0.006 0.000 1.238 46 R HN 0.596 nan 8.270 nan 0.000 0.459 47 R N 2.244 122.776 120.500 0.054 0.000 2.401 47 R HA 0.203 4.543 4.340 0.000 0.000 0.299 47 R C -0.014 176.313 176.300 0.045 0.000 1.064 47 R CA -0.047 56.079 56.100 0.044 0.000 1.000 47 R CB 0.299 30.610 30.300 0.018 0.000 0.973 47 R HN 0.308 nan 8.270 nan 0.000 0.438 48 L N 1.722 122.970 121.223 0.041 0.000 2.439 48 L HA 0.212 4.552 4.340 0.000 0.000 0.261 48 L C 1.482 178.345 176.870 -0.012 0.000 1.153 48 L CA -0.222 54.619 54.840 0.002 0.000 0.808 48 L CB 0.983 42.978 42.059 -0.107 0.000 1.126 48 L HN 0.733 nan 8.230 nan 0.000 0.460 49 A N 1.888 124.710 122.820 0.003 0.000 2.066 49 A HA 0.008 4.328 4.320 0.000 0.000 0.218 49 A C 0.233 177.937 177.584 0.200 0.000 1.157 49 A CA 1.087 53.191 52.037 0.112 0.000 0.670 49 A CB -0.323 18.795 19.000 0.197 0.000 0.804 49 A HN 0.724 nan 8.150 nan 0.000 0.453 50 Y N -3.907 116.422 120.300 0.049 0.000 2.624 50 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 50 Y C -3.228 172.695 175.900 0.038 0.000 1.155 50 Y CA -3.318 54.804 58.100 0.037 0.000 1.046 50 Y CB 0.336 38.815 38.460 0.032 0.000 1.316 50 Y HN -0.127 nan 8.280 nan 0.000 0.457 51 P HA 0.104 nan 4.420 nan 0.000 0.264 51 P C -0.657 176.662 177.300 0.033 0.000 1.193 51 P CA 0.509 63.641 63.100 0.055 0.000 0.763 51 P CB 0.924 32.682 31.700 0.097 0.000 0.810 52 I N 2.583 123.118 120.570 -0.059 0.000 2.448 52 I HA 0.239 4.409 4.170 0.000 0.000 0.281 52 I C 0.790 176.896 176.117 -0.018 0.000 1.027 52 I CA -0.667 60.602 61.300 -0.052 0.000 1.111 52 I CB 0.530 38.438 38.000 -0.152 0.000 1.236 52 I HN 0.616 nan 8.210 nan 0.000 0.452 53 A N 6.339 129.169 122.820 0.015 0.000 2.869 53 A HA -0.236 4.084 4.320 0.000 0.000 0.280 53 A C 1.281 178.870 177.584 0.009 0.000 1.458 53 A CA 1.302 53.345 52.037 0.009 0.000 0.776 53 A CB -1.398 17.598 19.000 -0.006 0.000 1.028 53 A HN 0.764 nan 8.150 nan 0.000 0.547 54 K N -1.760 118.652 120.400 0.020 0.000 3.571 54 K HA -0.228 4.092 4.320 0.000 0.000 0.275 54 K C 0.061 176.667 176.600 0.010 0.000 1.034 54 K CA 1.686 57.985 56.287 0.020 0.000 1.116 54 K CB -2.014 30.495 32.500 0.015 0.000 1.386 54 K HN 1.054 nan 8.250 nan 0.000 0.466 55 D N 2.254 122.652 120.400 -0.003 0.000 2.455 55 D HA 0.033 4.673 4.640 0.000 0.000 0.241 55 D C -1.127 175.162 176.300 -0.018 0.000 1.138 55 D CA -0.999 52.995 54.000 -0.011 0.000 0.877 55 D CB 1.073 41.860 40.800 -0.021 0.000 1.187 55 D HN 0.074 nan 8.370 nan 0.000 0.451 56 P HA 0.014 nan 4.420 nan 0.000 0.239 56 P C -0.122 177.175 177.300 -0.005 0.000 1.188 56 P CA 0.588 63.685 63.100 -0.005 0.000 0.794 56 P CB 0.880 32.586 31.700 0.010 0.000 0.937 57 Q N -0.845 118.957 119.800 0.004 0.000 2.496 57 Q HA 0.700 5.040 4.340 0.000 0.000 0.286 57 Q C -0.325 175.686 176.000 0.017 0.000 1.103 57 Q CA -0.970 54.855 55.803 0.036 0.000 0.813 57 Q CB 2.415 31.188 28.738 0.059 0.000 1.444 57 Q HN -0.049 nan 8.270 nan 0.000 0.443 58 G N -0.206 108.628 108.800 0.057 0.000 2.695 58 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 58 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 58 G C -2.355 172.553 174.900 0.013 0.000 1.410 58 G CA -0.417 44.638 45.100 -0.077 0.000 0.844 58 G HN 0.446 nan 8.290 nan 0.000 0.478 59 Y N 1.262 121.442 120.300 -0.200 0.000 2.587 59 Y HA 0.616 5.166 4.550 0.000 0.000 0.328 59 Y C -0.743 175.083 175.900 -0.125 0.000 0.980 59 Y CA -1.255 56.810 58.100 -0.058 0.000 1.272 59 Y CB 0.202 38.642 38.460 -0.033 0.000 1.094 59 Y HN 0.297 nan 8.280 nan 0.000 0.503 60 F N 5.319 125.108 119.950 -0.269 0.000 2.399 60 F HA 0.356 4.883 4.527 0.000 0.000 0.342 60 F C -0.300 175.356 175.800 -0.239 0.000 1.106 60 F CA -0.194 57.694 58.000 -0.188 0.000 1.196 60 F CB 0.399 39.317 39.000 -0.137 0.000 1.163 60 F HN 0.286 nan 8.300 nan 0.000 0.547 61 L N 0.649 121.884 121.223 0.020 0.000 2.426 61 L HA 0.610 4.950 4.340 0.000 0.000 0.260 61 L C -1.590 175.264 176.870 -0.027 0.000 1.233 61 L CA -1.320 53.447 54.840 -0.121 0.000 1.267 61 L CB 0.875 42.743 42.059 -0.320 0.000 1.814 61 L HN 0.725 nan 8.230 nan 0.000 0.561 62 W N 0.366 121.303 121.300 -0.606 0.000 4.530 62 W HA 0.310 4.970 4.660 0.000 0.000 0.248 62 W C -2.207 174.119 176.519 -0.322 0.000 1.331 62 W CA -0.522 56.613 57.345 -0.350 0.000 1.543 62 W CB -0.121 29.252 29.460 -0.144 0.000 0.918 62 W HN 0.193 nan 8.180 nan 0.000 0.438 63 Y N 4.207 124.456 120.300 -0.085 0.000 2.388 63 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 63 Y C 0.411 176.132 175.900 -0.298 0.000 0.963 63 Y CA -1.155 56.918 58.100 -0.044 0.000 1.240 63 Y CB 1.467 39.926 38.460 -0.001 0.000 1.118 63 Y HN 0.350 nan 8.280 nan 0.000 0.484 64 Q N 4.157 123.886 119.800 -0.118 0.000 2.307 64 Q HA 0.565 4.905 4.340 0.000 0.000 0.259 64 Q C -0.845 175.171 176.000 0.026 0.000 0.998 64 Q CA -0.439 55.260 55.803 -0.173 0.000 0.923 64 Q CB 0.708 29.480 28.738 0.056 0.000 1.196 64 Q HN 0.681 nan 8.270 nan 0.000 0.416 65 V N 0.653 120.571 119.914 0.007 0.000 3.160 65 V HA 0.674 4.794 4.120 0.000 0.000 0.310 65 V C -1.390 174.698 176.094 -0.010 0.000 1.181 65 V CA -1.004 61.314 62.300 0.030 0.000 1.047 65 V CB 2.087 33.944 31.823 0.056 0.000 1.068 65 V HN 0.871 nan 8.190 nan 0.000 0.441 66 E N 2.322 122.510 120.200 -0.020 0.000 2.210 66 E HA 0.797 5.147 4.350 0.000 0.000 0.266 66 E C -0.811 175.776 176.600 -0.021 0.000 0.883 66 E CA -0.794 55.556 56.400 -0.082 0.000 0.761 66 E CB 1.859 31.518 29.700 -0.069 0.000 1.156 66 E HN 0.979 nan 8.360 nan 0.000 0.412 67 M N 1.852 121.440 119.600 -0.020 0.000 2.949 67 M HA 0.548 5.028 4.480 0.000 0.000 0.270 67 M C -2.810 173.543 176.300 0.090 0.000 1.221 67 M CA -1.996 53.344 55.300 0.068 0.000 0.818 67 M CB 2.126 34.813 32.600 0.145 0.000 1.635 67 M HN 0.076 nan 8.290 nan 0.000 0.492 68 P HA 0.002 nan 4.420 nan 0.000 0.261 68 P C 0.147 177.522 177.300 0.125 0.000 1.203 68 P CA 0.406 63.548 63.100 0.070 0.000 0.767 68 P CB 0.325 32.044 31.700 0.032 0.000 0.785 69 E N 4.319 124.604 120.200 0.142 0.000 2.273 69 E HA -0.238 4.112 4.350 0.000 0.000 0.198 69 E C 0.682 177.329 176.600 0.079 0.000 1.002 69 E CA 1.489 58.010 56.400 0.201 0.000 0.828 69 E CB -0.598 29.199 29.700 0.162 0.000 0.747 69 E HN 0.532 nan 8.360 nan 0.000 0.491 70 D N 1.636 122.053 120.400 0.027 0.000 2.121 70 D HA -0.152 4.488 4.640 0.000 0.000 0.209 70 D C 1.944 178.203 176.300 -0.068 0.000 0.981 70 D CA 0.381 54.367 54.000 -0.023 0.000 0.875 70 D CB -0.842 39.938 40.800 -0.033 0.000 1.016 70 D HN 0.117 nan 8.370 nan 0.000 0.452 71 R N 0.468 120.906 120.500 -0.104 0.000 2.371 71 R HA -0.060 4.280 4.340 0.000 0.000 0.226 71 R C 2.305 178.510 176.300 -0.158 0.000 1.132 71 R CA 0.279 56.248 56.100 -0.217 0.000 1.027 71 R CB -0.438 29.670 30.300 -0.321 0.000 0.848 71 R HN 0.137 nan 8.270 nan 0.000 0.479 72 V N 1.393 121.262 119.914 -0.074 0.000 2.453 72 V HA -0.282 3.838 4.120 0.000 0.000 0.252 72 V C 1.752 177.788 176.094 -0.097 0.000 1.068 72 V CA 1.851 64.099 62.300 -0.087 0.000 1.070 72 V CB -0.347 31.339 31.823 -0.228 0.000 0.664 72 V HN 0.418 nan 8.190 nan 0.000 0.461 73 N N -0.276 118.367 118.700 -0.096 0.000 2.300 73 N HA -0.100 4.640 4.740 0.000 0.000 0.179 73 N C 1.483 176.976 175.510 -0.028 0.000 1.016 73 N CA 1.427 54.435 53.050 -0.070 0.000 0.876 73 N CB -0.146 38.301 38.487 -0.067 0.000 0.979 73 N HN 0.598 nan 8.380 nan 0.000 0.432 74 D N 1.147 121.517 120.400 -0.050 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.198 74 D C 2.050 178.498 176.300 0.246 0.000 0.982 74 D CA 0.354 54.360 54.000 0.010 0.000 0.828 74 D CB -0.022 40.650 40.800 -0.212 0.000 0.967 74 D HN 0.238 nan 8.370 nan 0.000 0.464 75 L N 0.946 122.363 121.223 0.324 0.000 2.083 75 L HA -0.162 4.178 4.340 0.000 0.000 0.209 75 L C 2.405 179.362 176.870 0.145 0.000 1.083 75 L CA 1.208 56.292 54.840 0.407 0.000 0.752 75 L CB -0.173 42.123 42.059 0.396 0.000 0.899 75 L HN -0.079 nan 8.230 nan 0.000 0.433 76 A N 0.012 122.876 122.820 0.072 0.000 1.917 76 A HA -0.286 4.034 4.320 0.000 0.000 0.219 76 A C 2.469 180.069 177.584 0.027 0.000 1.182 76 A CA 2.086 54.134 52.037 0.019 0.000 0.633 76 A CB -0.617 18.370 19.000 -0.023 0.000 0.819 76 A HN 0.536 nan 8.150 nan 0.000 0.448 77 R N -0.814 119.711 120.500 0.043 0.000 2.140 77 R HA -0.031 4.309 4.340 0.000 0.000 0.213 77 R C 1.822 178.148 176.300 0.044 0.000 1.059 77 R CA 1.216 57.337 56.100 0.035 0.000 1.000 77 R CB -0.139 30.180 30.300 0.032 0.000 0.910 77 R HN 0.415 nan 8.270 nan 0.000 0.455 78 E N 0.895 121.142 120.200 0.079 0.000 2.333 78 E HA -0.113 4.237 4.350 0.000 0.000 0.198 78 E C 1.617 178.212 176.600 -0.010 0.000 1.007 78 E CA 0.959 57.387 56.400 0.047 0.000 0.845 78 E CB -0.076 29.661 29.700 0.061 0.000 0.766 78 E HN 0.422 nan 8.360 nan 0.000 0.507 79 L N 0.017 121.241 121.223 0.002 0.000 2.221 79 L HA 0.106 4.446 4.340 0.000 0.000 0.202 79 L C 1.158 178.028 176.870 -0.001 0.000 1.074 79 L CA 0.435 55.272 54.840 -0.006 0.000 0.795 79 L CB -0.244 41.822 42.059 0.010 0.000 0.960 79 L HN 0.034 nan 8.230 nan 0.000 0.458 80 R N 1.667 122.170 120.500 0.005 0.000 3.710 80 R HA 0.188 4.528 4.340 0.000 0.000 0.201 80 R C 0.138 176.439 176.300 0.002 0.000 1.641 80 R CA 0.187 56.288 56.100 0.002 0.000 1.390 80 R CB -0.459 29.843 30.300 0.003 0.000 1.341 80 R HN 0.445 nan 8.270 nan 0.000 0.728 81 I N -1.425 119.144 120.570 -0.002 0.000 4.655 81 I HA 0.184 4.354 4.170 0.000 0.000 0.333 81 I C 0.070 176.183 176.117 -0.006 0.000 1.312 81 I CA -0.723 60.575 61.300 -0.003 0.000 1.270 81 I CB 0.089 38.086 38.000 -0.004 0.000 1.318 81 I HN 0.090 nan 8.210 nan 0.000 0.456 82 R N 1.880 122.376 120.500 -0.008 0.000 2.528 82 R HA 0.265 4.605 4.340 0.000 0.000 0.271 82 R C -0.178 176.116 176.300 -0.010 0.000 1.056 82 R CA -0.427 55.667 56.100 -0.010 0.000 1.117 82 R CB 0.526 30.820 30.300 -0.011 0.000 1.085 82 R HN -0.046 nan 8.270 nan 0.000 0.530 83 D N 0.025 120.418 120.400 -0.012 0.000 2.350 83 D HA 0.034 4.674 4.640 0.000 0.000 0.213 83 D C 0.659 176.949 176.300 -0.017 0.000 1.031 83 D CA 0.436 54.429 54.000 -0.013 0.000 0.861 83 D CB 0.253 41.046 40.800 -0.012 0.000 0.926 83 D HN 0.386 nan 8.370 nan 0.000 0.520 84 N N -0.039 118.650 118.700 -0.019 0.000 2.439 84 N HA 0.005 4.745 4.740 0.000 0.000 0.176 84 N C 0.282 175.777 175.510 -0.025 0.000 1.029 84 N CA 0.205 53.240 53.050 -0.024 0.000 0.886 84 N CB 0.914 39.385 38.487 -0.027 0.000 1.057 84 N HN -0.005 nan 8.380 nan 0.000 0.437 85 V N 3.002 122.906 119.914 -0.017 0.000 2.415 85 V HA 0.129 4.249 4.120 0.000 0.000 0.267 85 V C 1.252 177.331 176.094 -0.024 0.000 1.042 85 V CA 0.207 62.496 62.300 -0.017 0.000 1.000 85 V CB 0.570 32.391 31.823 -0.004 0.000 1.015 85 V HN 0.150 nan 8.190 nan 0.000 0.478 86 R N 3.088 123.563 120.500 -0.042 0.000 2.282 86 R HA 0.296 4.636 4.340 0.000 0.000 0.195 86 R C 0.260 176.539 176.300 -0.035 0.000 0.909 86 R CA -0.063 56.013 56.100 -0.040 0.000 1.039 86 R CB 0.527 30.793 30.300 -0.056 0.000 1.015 86 R HN 0.423 nan 8.270 nan 0.000 0.513 87 R N 0.590 121.061 120.500 -0.048 0.000 2.564 87 R HA 0.355 4.695 4.340 0.000 0.000 0.284 87 R C -1.336 174.951 176.300 -0.023 0.000 1.031 87 R CA -0.699 55.383 56.100 -0.031 0.000 0.904 87 R CB 2.480 32.753 30.300 -0.045 0.000 1.199 87 R HN -0.177 nan 8.270 nan 0.000 0.443 88 V N 3.310 123.219 119.914 -0.009 0.000 2.467 88 V HA 0.337 4.457 4.120 0.000 0.000 0.260 88 V C -0.045 176.042 176.094 -0.011 0.000 0.963 88 V CA -0.461 61.834 62.300 -0.007 0.000 0.856 88 V CB 1.127 32.949 31.823 -0.001 0.000 1.087 88 V HN 0.643 nan 8.190 nan 0.000 0.467 89 M N 3.797 123.390 119.600 -0.011 0.000 2.080 89 M HA 0.577 5.057 4.480 0.000 0.000 0.350 89 M C -1.229 175.046 176.300 -0.042 0.000 1.173 89 M CA -0.280 55.011 55.300 -0.015 0.000 1.052 89 M CB 1.212 33.818 32.600 0.010 0.000 1.577 89 M HN 0.335 nan 8.290 nan 0.000 0.455 90 V N 6.425 126.301 119.914 -0.063 0.000 2.347 90 V HA 0.439 4.559 4.120 0.000 0.000 0.280 90 V C -0.134 175.902 176.094 -0.098 0.000 1.021 90 V CA -0.680 61.560 62.300 -0.101 0.000 0.847 90 V CB 1.268 32.998 31.823 -0.155 0.000 0.990 90 V HN 0.672 nan 8.190 nan 0.000 0.444 91 V N 4.246 124.126 119.914 -0.056 0.000 2.975 91 V HA 0.451 4.571 4.120 0.000 0.000 0.318 91 V C 0.170 176.330 176.094 0.110 0.000 1.077 91 V CA -1.008 61.294 62.300 0.003 0.000 1.000 91 V CB 2.182 34.017 31.823 0.019 0.000 1.066 91 V HN 0.819 nan 8.190 nan 0.000 0.452 92 K N 1.415 121.907 120.400 0.154 0.000 2.227 92 K HA 0.365 4.685 4.320 0.000 0.000 0.280 92 K C 0.013 176.702 176.600 0.149 0.000 1.041 92 K CA -0.198 56.260 56.287 0.284 0.000 0.905 92 K CB 0.884 33.509 32.500 0.208 0.000 1.068 92 K HN 0.773 nan 8.250 nan 0.000 0.470 93 S N 2.857 118.621 115.700 0.106 0.000 2.563 93 S HA 0.012 4.482 4.470 0.000 0.000 0.284 93 S C -0.458 174.179 174.600 0.062 0.000 1.331 93 S CA -0.002 58.236 58.200 0.062 0.000 1.047 93 S CB 0.582 63.792 63.200 0.017 0.000 0.859 93 S HN 0.536 nan 8.310 nan 0.000 0.514 94 Q N 1.025 120.873 119.800 0.080 0.000 2.284 94 Q HA 0.178 4.518 4.340 0.000 0.000 0.269 94 Q C -1.285 174.769 176.000 0.089 0.000 1.026 94 Q CA -0.455 55.394 55.803 0.077 0.000 0.831 94 Q CB 2.094 30.880 28.738 0.080 0.000 1.322 94 Q HN 0.632 nan 8.270 nan 0.000 0.419 95 E N 3.541 123.789 120.200 0.079 0.000 2.238 95 E HA 0.109 4.459 4.350 0.000 0.000 0.264 95 E C -2.186 174.477 176.600 0.105 0.000 1.136 95 E CA -1.412 55.038 56.400 0.082 0.000 0.929 95 E CB -0.140 29.601 29.700 0.068 0.000 1.010 95 E HN 0.219 nan 8.360 nan 0.000 0.440 96 P HA -0.181 nan 4.420 nan 0.000 0.257 96 P C -1.004 176.376 177.300 0.133 0.000 1.144 96 P CA 0.691 63.856 63.100 0.109 0.000 0.761 96 P CB 0.061 31.800 31.700 0.065 0.000 0.734 97 F N 5.981 125.945 119.950 0.022 0.000 2.361 97 F HA 0.431 4.958 4.527 0.000 0.000 0.364 97 F C -0.661 175.147 175.800 0.014 0.000 1.120 97 F CA -0.987 57.023 58.000 0.017 0.000 1.102 97 F CB 0.323 39.333 39.000 0.017 0.000 1.183 97 F HN 0.037 nan 8.300 nan 0.000 0.476 98 L N 4.276 125.195 121.223 -0.506 0.000 2.286 98 L HA 1.012 5.352 4.340 0.000 0.000 0.265 98 L C -0.565 176.005 176.870 -0.501 0.000 1.012 98 L CA -1.557 53.054 54.840 -0.382 0.000 0.818 98 L CB 0.510 42.457 42.059 -0.186 0.000 1.337 98 L HN 0.568 nan 8.230 nan 0.000 0.438 99 A N -0.484 122.176 122.820 -0.266 0.000 2.346 99 A HA 0.637 4.957 4.320 0.000 0.000 0.313 99 A C 0.042 177.552 177.584 -0.123 0.000 1.140 99 A CA -0.465 51.456 52.037 -0.193 0.000 0.826 99 A CB 0.332 19.271 19.000 -0.102 0.000 1.332 99 A HN 0.941 nan 8.150 nan 0.000 0.457 100 N N -1.370 117.276 118.700 -0.090 0.000 2.721 100 N HA -0.206 4.534 4.740 0.000 0.000 0.249 100 N C 0.214 175.684 175.510 -0.068 0.000 1.072 100 N CA 0.221 53.233 53.050 -0.063 0.000 0.710 100 N CB -0.992 37.466 38.487 -0.047 0.000 0.993 100 N HN 1.033 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.768 122.820 -0.086 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 101 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486