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 4vub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 Q N 2.623 122.379 119.800 -0.073 0.000 2.269 2 Q HA 0.123 4.453 4.340 -0.017 0.000 0.300 2 Q C -0.643 175.214 176.000 -0.239 0.000 1.070 2 Q CA 1.390 57.002 55.803 -0.317 0.000 0.957 2 Q CB 0.160 28.572 28.738 -0.544 0.000 1.131 2 Q HN 0.654 nan 8.270 nan 0.000 0.377 3 F N 0.318 120.302 119.950 0.057 0.000 2.656 3 F HA -0.263 4.254 4.527 -0.016 0.000 0.381 3 F C 0.080 175.866 175.800 -0.023 0.000 0.603 3 F CA 0.704 58.714 58.000 0.017 0.000 1.335 3 F CB -1.170 37.834 39.000 0.007 0.000 1.836 3 F HN 0.477 nan 8.300 nan 0.000 0.290 4 K N 1.488 121.938 120.400 0.084 0.000 2.185 4 K HA 0.660 4.970 4.320 -0.017 0.000 0.271 4 K C 0.207 176.633 176.600 -0.289 0.000 1.013 4 K CA -0.364 55.838 56.287 -0.142 0.000 0.943 4 K CB 1.766 34.100 32.500 -0.275 0.000 0.998 4 K HN -0.033 nan 8.250 nan 0.000 0.468 5 V N 3.779 123.388 119.914 -0.509 0.000 2.483 5 V HA 0.407 4.517 4.120 -0.017 0.000 0.295 5 V C -0.875 174.714 176.094 -0.842 0.000 1.035 5 V CA -0.759 61.235 62.300 -0.510 0.000 0.896 5 V CB 0.609 32.218 31.823 -0.356 0.000 0.986 5 V HN 0.568 nan 8.190 nan 0.000 0.447 6 Y N 0.876 120.713 120.300 -0.773 0.000 2.605 6 Y HA 0.633 5.173 4.550 -0.016 0.000 0.343 6 Y C 0.440 175.782 175.900 -0.931 0.000 1.036 6 Y CA -0.872 56.735 58.100 -0.823 0.000 1.065 6 Y CB 2.034 39.937 38.460 -0.928 0.000 1.288 6 Y HN 0.535 nan 8.280 nan 0.000 0.481 7 T N -0.081 114.272 114.554 -0.335 0.000 2.927 7 T HA 0.475 4.815 4.350 -0.017 0.000 0.281 7 T C -1.280 173.414 174.700 -0.011 0.000 0.998 7 T CA -0.334 61.669 62.100 -0.162 0.000 1.019 7 T CB 0.248 69.100 68.868 -0.027 0.000 1.061 7 T HN 0.387 nan 8.240 nan 0.000 0.518 8 Y N 2.249 122.664 120.300 0.192 0.000 2.308 8 Y HA 0.357 4.902 4.550 -0.008 0.000 0.329 8 Y C 1.662 177.645 175.900 0.138 0.000 1.111 8 Y CA -0.391 57.863 58.100 0.257 0.000 1.179 8 Y CB 1.182 39.776 38.460 0.223 0.000 1.201 8 Y HN 0.641 nan 8.280 nan 0.000 0.483 9 K N 2.131 122.695 120.400 0.273 0.000 2.228 9 K HA 0.056 4.366 4.320 -0.017 0.000 0.202 9 K C 0.033 176.714 176.600 0.134 0.000 1.051 9 K CA 0.877 57.260 56.287 0.159 0.000 0.960 9 K CB 0.209 32.777 32.500 0.113 0.000 0.743 9 K HN 0.578 nan 8.250 nan 0.000 0.458 10 R N 1.682 122.273 120.500 0.153 0.000 2.494 10 R HA 0.190 4.520 4.340 -0.017 0.000 0.305 10 R C -0.672 175.655 176.300 0.044 0.000 0.959 10 R CA -0.483 55.664 56.100 0.079 0.000 0.864 10 R CB 1.615 31.944 30.300 0.049 0.000 1.159 10 R HN 0.094 nan 8.270 nan 0.000 0.446 11 E N 1.460 121.662 120.200 0.004 0.000 2.608 11 E HA -0.058 4.282 4.350 -0.017 0.000 0.259 11 E C -0.251 176.245 176.600 -0.173 0.000 0.951 11 E CA 0.758 57.125 56.400 -0.055 0.000 0.945 11 E CB 0.965 30.643 29.700 -0.036 0.000 0.916 11 E HN 0.345 nan 8.360 nan 0.000 0.477 12 S N 1.222 116.733 115.700 -0.316 0.000 2.745 12 S HA 0.317 4.776 4.470 -0.017 0.000 0.306 12 S C 0.696 175.087 174.600 -0.349 0.000 1.137 12 S CA -0.724 57.198 58.200 -0.463 0.000 0.900 12 S CB 1.638 64.190 63.200 -1.080 0.000 1.176 12 S HN 0.530 nan 8.310 nan 0.000 0.520 13 R N 0.209 120.482 120.500 -0.379 0.000 2.091 13 R HA 0.047 4.376 4.340 -0.017 0.000 0.238 13 R C -0.372 175.585 176.300 -0.572 0.000 1.136 13 R CA 1.876 57.680 56.100 -0.493 0.000 0.959 13 R CB -0.758 29.156 30.300 -0.643 0.000 0.856 13 R HN 0.607 nan 8.270 nan 0.000 0.437 14 Y N -1.344 118.948 120.300 -0.014 0.000 2.568 14 Y HA 0.444 4.988 4.550 -0.010 0.000 0.327 14 Y C 1.186 177.219 175.900 0.221 0.000 1.163 14 Y CA -0.990 57.197 58.100 0.145 0.000 1.219 14 Y CB 1.202 39.806 38.460 0.240 0.000 1.308 14 Y HN -0.204 nan 8.280 nan 0.000 0.503 15 R N 0.053 120.852 120.500 0.498 0.000 2.308 15 R HA 0.395 4.724 4.340 -0.017 0.000 0.202 15 R C -0.787 175.733 176.300 0.367 0.000 0.898 15 R CA 0.248 56.603 56.100 0.425 0.000 1.046 15 R CB 0.482 30.955 30.300 0.289 0.000 1.026 15 R HN 0.416 nan 8.270 nan 0.000 0.512 16 L N 0.383 121.767 121.223 0.268 0.000 2.376 16 L HA 0.579 4.909 4.340 -0.017 0.000 0.258 16 L C -1.246 175.658 176.870 0.057 0.000 1.013 16 L CA -1.386 53.409 54.840 -0.075 0.000 0.822 16 L CB 2.085 43.917 42.059 -0.380 0.000 1.388 16 L HN -0.103 nan 8.230 nan 0.000 0.413 17 F N 0.055 119.898 119.950 -0.178 0.000 2.619 17 F HA 0.730 5.248 4.527 -0.014 0.000 0.308 17 F C -1.390 174.385 175.800 -0.043 0.000 1.097 17 F CA -1.174 56.760 58.000 -0.109 0.000 0.953 17 F CB 1.321 40.195 39.000 -0.209 0.000 1.287 17 F HN 0.100 nan 8.300 nan 0.000 0.446 18 V N 2.729 122.769 119.914 0.210 0.000 2.398 18 V HA 0.351 4.461 4.120 -0.017 0.000 0.286 18 V C -0.745 175.500 176.094 0.252 0.000 1.026 18 V CA -0.314 62.080 62.300 0.157 0.000 0.868 18 V CB 1.212 33.095 31.823 0.099 0.000 0.982 18 V HN 0.924 nan 8.190 nan 0.000 0.443 19 D N 4.535 125.095 120.400 0.267 0.000 2.371 19 D HA 0.101 4.731 4.640 -0.017 0.000 0.256 19 D C 0.675 176.970 176.300 -0.009 0.000 1.193 19 D CA 0.384 54.490 54.000 0.177 0.000 0.881 19 D CB 1.816 42.749 40.800 0.221 0.000 1.143 19 D HN 0.562 nan 8.370 nan 0.000 0.473 20 V N 1.452 121.341 119.914 -0.041 0.000 3.477 20 V HA 0.240 4.350 4.120 -0.017 0.000 0.297 20 V C 0.661 176.660 176.094 -0.158 0.000 1.433 20 V CA -0.494 61.724 62.300 -0.138 0.000 1.052 20 V CB -0.461 31.364 31.823 0.004 0.000 0.895 20 V HN 0.500 nan 8.190 nan 0.000 0.438 21 Q N 1.660 121.391 119.800 -0.116 0.000 2.327 21 Q HA 0.371 4.701 4.340 -0.017 0.000 0.254 21 Q C 0.495 176.420 176.000 -0.126 0.000 0.952 21 Q CA 0.141 55.891 55.803 -0.088 0.000 0.884 21 Q CB 1.219 29.924 28.738 -0.055 0.000 1.224 21 Q HN 0.634 nan 8.270 nan 0.000 0.422 22 S N 2.399 118.048 115.700 -0.085 0.000 2.568 22 S HA -0.039 4.421 4.470 -0.017 0.000 0.282 22 S C 0.265 174.829 174.600 -0.059 0.000 1.338 22 S CA -0.323 57.833 58.200 -0.074 0.000 1.045 22 S CB 0.435 63.616 63.200 -0.031 0.000 0.873 22 S HN 0.718 nan 8.310 nan 0.000 0.516 23 D N 2.732 123.102 120.400 -0.049 0.000 2.371 23 D HA 0.028 4.658 4.640 -0.017 0.000 0.221 23 D C 1.187 177.479 176.300 -0.013 0.000 0.986 23 D CA 0.531 54.516 54.000 -0.026 0.000 0.899 23 D CB 0.040 40.834 40.800 -0.011 0.000 0.902 23 D HN 0.467 nan 8.370 nan 0.000 0.530 24 I N 0.480 121.043 120.570 -0.012 0.000 3.860 24 I HA 0.033 4.193 4.170 -0.017 0.000 0.319 24 I C 0.545 176.656 176.117 -0.010 0.000 1.279 24 I CA 0.061 61.357 61.300 -0.006 0.000 1.220 24 I CB 0.102 38.102 38.000 -0.001 0.000 1.027 24 I HN -0.147 nan 8.210 nan 0.000 0.428 25 I N 2.070 122.631 120.570 -0.016 0.000 2.301 25 I HA 0.142 4.302 4.170 -0.017 0.000 0.292 25 I C -0.064 176.042 176.117 -0.019 0.000 1.046 25 I CA -0.278 61.012 61.300 -0.017 0.000 1.282 25 I CB 0.739 38.727 38.000 -0.020 0.000 1.409 25 I HN -0.034 nan 8.210 nan 0.000 0.484 26 D N 5.491 125.881 120.400 -0.016 0.000 2.317 26 D HA 0.341 4.971 4.640 -0.017 0.000 0.234 26 D C -0.225 176.064 176.300 -0.018 0.000 1.112 26 D CA -0.067 53.924 54.000 -0.016 0.000 0.840 26 D CB 0.921 41.713 40.800 -0.012 0.000 1.078 26 D HN 0.563 nan 8.370 nan 0.000 0.486 27 T N 1.538 116.079 114.554 -0.022 0.000 3.141 27 T HA 0.460 4.800 4.350 -0.017 0.000 0.377 27 T C -2.636 172.049 174.700 -0.025 0.000 1.258 27 T CA -1.974 60.112 62.100 -0.023 0.000 1.263 27 T CB 1.084 69.936 68.868 -0.027 0.000 1.066 27 T HN 0.085 nan 8.240 nan 0.000 0.546 28 P HA 0.225 nan 4.420 nan 0.000 0.258 28 P C 1.290 178.576 177.300 -0.023 0.000 1.172 28 P CA 1.396 64.484 63.100 -0.020 0.000 0.762 28 P CB -0.019 31.672 31.700 -0.015 0.000 0.764 29 G N 2.379 111.163 108.800 -0.027 0.000 2.162 29 G HA2 -0.278 3.671 3.960 -0.017 0.000 0.260 29 G HA3 -0.278 3.671 3.960 -0.017 0.000 0.260 29 G C 0.159 175.035 174.900 -0.041 0.000 0.976 29 G CA -0.038 45.044 45.100 -0.030 0.000 0.655 29 G HN 0.605 nan 8.290 nan 0.000 0.533 30 R N -1.497 118.975 120.500 -0.047 0.000 2.764 30 R HA 0.857 5.187 4.340 -0.017 0.000 0.270 30 R C -0.694 175.566 176.300 -0.067 0.000 1.014 30 R CA -1.065 54.999 56.100 -0.061 0.000 0.904 30 R CB 1.290 31.559 30.300 -0.051 0.000 1.236 30 R HN 0.110 nan 8.270 nan 0.000 0.466 31 R N 0.934 121.382 120.500 -0.087 0.000 2.604 31 R HA 0.340 4.670 4.340 -0.017 0.000 0.270 31 R C -1.374 174.874 176.300 -0.088 0.000 1.052 31 R CA -1.127 54.925 56.100 -0.080 0.000 0.902 31 R CB 1.903 32.152 30.300 -0.085 0.000 1.233 31 R HN 0.498 nan 8.270 nan 0.000 0.455 32 M N 3.154 122.721 119.600 -0.055 0.000 2.146 32 M HA 0.350 4.820 4.480 -0.017 0.000 0.357 32 M C -0.572 175.713 176.300 -0.025 0.000 1.261 32 M CA -0.476 54.800 55.300 -0.039 0.000 1.106 32 M CB 0.748 33.341 32.600 -0.012 0.000 1.612 32 M HN 0.444 nan 8.290 nan 0.000 0.470 33 V N 3.704 123.598 119.914 -0.033 0.000 3.160 33 V HA 0.754 4.864 4.120 -0.017 0.000 0.310 33 V C -1.069 175.063 176.094 0.064 0.000 1.181 33 V CA -0.954 61.363 62.300 0.028 0.000 1.047 33 V CB 2.312 34.107 31.823 -0.047 0.000 1.068 33 V HN 0.791 nan 8.190 nan 0.000 0.441 34 I N 1.770 122.419 120.570 0.131 0.000 2.447 34 I HA 0.530 4.690 4.170 -0.017 0.000 0.287 34 I C -2.695 173.533 176.117 0.183 0.000 1.023 34 I CA -2.083 59.293 61.300 0.126 0.000 1.083 34 I CB 2.558 40.612 38.000 0.091 0.000 1.245 34 I HN 0.484 nan 8.210 nan 0.000 0.434 35 P HA 0.277 nan 4.420 nan 0.000 0.272 35 P C -1.065 176.280 177.300 0.076 0.000 1.230 35 P CA -0.204 63.056 63.100 0.266 0.000 0.788 35 P CB 0.636 32.572 31.700 0.394 0.000 0.949 36 L N 1.104 122.369 121.223 0.070 0.000 2.333 36 L HA 0.703 5.033 4.340 -0.017 0.000 0.280 36 L C 0.124 177.040 176.870 0.077 0.000 1.004 36 L CA -0.912 53.947 54.840 0.031 0.000 0.820 36 L CB 1.752 43.802 42.059 -0.015 0.000 1.247 36 L HN 0.340 nan 8.230 nan 0.000 0.416 37 A N 2.069 124.865 122.820 -0.040 0.000 2.325 37 A HA 0.687 4.996 4.320 -0.017 0.000 0.333 37 A C 0.015 177.722 177.584 0.206 0.000 1.155 37 A CA -0.458 51.574 52.037 -0.008 0.000 0.814 37 A CB 1.104 19.873 19.000 -0.384 0.000 1.206 37 A HN 0.650 nan 8.150 nan 0.000 0.482 38 S N 0.985 116.742 115.700 0.094 0.000 2.537 38 S HA 0.300 4.760 4.470 -0.017 0.000 0.286 38 S C 1.045 175.487 174.600 -0.263 0.000 1.299 38 S CA 0.279 58.227 58.200 -0.420 0.000 1.067 38 S CB 0.986 63.939 63.200 -0.411 0.000 0.864 38 S HN 1.170 nan 8.310 nan 0.000 0.494 39 A N 3.211 125.828 122.820 -0.338 0.000 2.411 39 A HA 0.200 4.509 4.320 -0.017 0.000 0.251 39 A C 1.828 179.304 177.584 -0.180 0.000 1.317 39 A CA -0.164 51.755 52.037 -0.196 0.000 0.904 39 A CB -0.238 18.665 19.000 -0.163 0.000 0.993 39 A HN 0.714 nan 8.150 nan 0.000 0.504 40 R N -0.500 119.873 120.500 -0.211 0.000 2.066 40 R HA 0.002 4.332 4.340 -0.017 0.000 0.232 40 R C 1.182 177.424 176.300 -0.096 0.000 1.131 40 R CA 1.722 57.728 56.100 -0.156 0.000 0.955 40 R CB -0.102 30.098 30.300 -0.167 0.000 0.851 40 R HN 0.408 nan 8.270 nan 0.000 0.432 41 L N -0.061 121.114 121.223 -0.081 0.000 2.701 41 L HA 0.270 4.600 4.340 -0.017 0.000 0.238 41 L C -0.090 176.750 176.870 -0.050 0.000 1.106 41 L CA -0.187 54.620 54.840 -0.054 0.000 0.898 41 L CB -1.030 41.006 42.059 -0.039 0.000 1.188 41 L HN 0.151 nan 8.230 nan 0.000 0.508 42 L N 1.096 122.283 121.223 -0.061 0.000 2.490 42 L HA 0.085 4.415 4.340 -0.017 0.000 0.274 42 L C 0.817 177.651 176.870 -0.060 0.000 1.201 42 L CA 0.499 55.302 54.840 -0.063 0.000 0.869 42 L CB 0.456 42.468 42.059 -0.078 0.000 1.123 42 L HN 0.061 nan 8.230 nan 0.000 0.484 43 S N 3.222 118.887 115.700 -0.057 0.000 2.568 43 S HA 0.006 4.466 4.470 -0.017 0.000 0.282 43 S C 1.033 175.606 174.600 -0.045 0.000 1.338 43 S CA 0.046 58.218 58.200 -0.047 0.000 1.045 43 S CB 0.292 63.465 63.200 -0.044 0.000 0.873 43 S HN 0.761 nan 8.310 nan 0.000 0.516 44 D N 1.702 122.084 120.400 -0.030 0.000 2.347 44 D HA -0.034 4.596 4.640 -0.017 0.000 0.213 44 D C 0.761 177.054 176.300 -0.011 0.000 0.985 44 D CA 0.350 54.339 54.000 -0.019 0.000 0.879 44 D CB 0.037 40.830 40.800 -0.012 0.000 0.919 44 D HN 0.277 nan 8.370 nan 0.000 0.526 45 K N 0.754 121.145 120.400 -0.015 0.000 2.283 45 K HA 0.041 4.351 4.320 -0.017 0.000 0.202 45 K C 0.728 177.329 176.600 0.001 0.000 1.048 45 K CA 0.072 56.355 56.287 -0.007 0.000 0.948 45 K CB -0.191 32.303 32.500 -0.010 0.000 0.742 45 K HN 0.030 nan 8.250 nan 0.000 0.458 46 V N 2.084 121.990 119.914 -0.014 0.000 2.599 46 V HA -0.078 4.032 4.120 -0.017 0.000 0.300 46 V C 0.587 176.729 176.094 0.079 0.000 1.034 46 V CA -0.250 62.050 62.300 0.000 0.000 1.115 46 V CB 0.996 32.755 31.823 -0.106 0.000 0.934 46 V HN 0.233 nan 8.190 nan 0.000 0.485 47 S N 4.429 120.220 115.700 0.151 0.000 2.629 47 S HA 0.007 4.467 4.470 -0.017 0.000 0.302 47 S C 1.275 175.971 174.600 0.159 0.000 1.244 47 S CA -0.049 58.234 58.200 0.138 0.000 1.098 47 S CB -0.157 63.115 63.200 0.120 0.000 0.858 47 S HN 0.724 nan 8.310 nan 0.000 0.502 48 R N 2.966 123.517 120.500 0.085 0.000 2.189 48 R HA -0.022 4.308 4.340 -0.017 0.000 0.218 48 R C 1.564 177.882 176.300 0.031 0.000 1.074 48 R CA 1.406 57.547 56.100 0.068 0.000 0.991 48 R CB 0.057 30.382 30.300 0.042 0.000 0.883 48 R HN 0.682 nan 8.270 nan 0.000 0.457 49 E N 0.034 120.239 120.200 0.008 0.000 2.107 49 E HA -0.178 4.162 4.350 -0.017 0.000 0.191 49 E C 1.495 178.043 176.600 -0.087 0.000 0.982 49 E CA 0.817 57.201 56.400 -0.027 0.000 0.809 49 E CB -0.122 29.564 29.700 -0.022 0.000 0.756 49 E HN 0.158 nan 8.360 nan 0.000 0.459 50 L N -0.887 120.250 121.223 -0.144 0.000 2.249 50 L HA 0.080 4.410 4.340 -0.017 0.000 0.207 50 L C -0.091 176.443 176.870 -0.560 0.000 1.090 50 L CA 1.175 55.781 54.840 -0.391 0.000 0.802 50 L CB 0.196 41.940 42.059 -0.524 0.000 0.947 50 L HN 0.038 nan 8.230 nan 0.000 0.453 51 Y N 0.441 120.717 120.300 -0.040 0.000 2.863 51 Y HA 0.468 5.008 4.550 -0.018 0.000 0.348 51 Y C -2.256 173.623 175.900 -0.035 0.000 1.028 51 Y CA -3.287 54.789 58.100 -0.040 0.000 1.213 51 Y CB -0.047 38.389 38.460 -0.041 0.000 1.120 51 Y HN 0.049 nan 8.280 nan 0.000 0.598 52 P HA -0.012 nan 4.420 nan 0.000 0.267 52 P C -0.393 176.918 177.300 0.018 0.000 1.200 52 P CA 0.084 63.196 63.100 0.021 0.000 0.772 52 P CB 1.001 32.695 31.700 -0.010 0.000 0.855 53 V N 4.137 124.043 119.914 -0.013 0.000 2.394 53 V HA 0.353 4.463 4.120 -0.017 0.000 0.282 53 V C 0.565 176.561 176.094 -0.163 0.000 1.031 53 V CA -0.311 61.945 62.300 -0.072 0.000 0.881 53 V CB 1.311 33.091 31.823 -0.071 0.000 0.982 53 V HN 0.387 nan 8.190 nan 0.000 0.451 54 V N 2.324 122.122 119.914 -0.193 0.000 3.113 54 V HA 0.728 4.838 4.120 -0.017 0.000 0.316 54 V C -0.971 174.910 176.094 -0.355 0.000 1.125 54 V CA -0.911 61.267 62.300 -0.204 0.000 1.026 54 V CB 2.152 33.947 31.823 -0.046 0.000 1.080 54 V HN 0.877 nan 8.190 nan 0.000 0.444 55 H N 1.441 120.630 119.070 0.198 0.000 2.658 55 H HA 0.834 5.380 4.556 -0.016 0.000 0.337 55 H C -0.767 174.695 175.328 0.224 0.000 1.009 55 H CA -0.314 55.878 56.048 0.240 0.000 1.231 55 H CB 1.581 31.433 29.762 0.151 0.000 1.508 55 H HN 0.721 nan 8.280 nan 0.000 0.517 56 I N 1.136 121.951 120.570 0.408 0.000 2.656 56 I HA 0.380 4.540 4.170 -0.017 0.000 0.292 56 I C 0.514 176.837 176.117 0.343 0.000 1.144 56 I CA -0.837 60.584 61.300 0.202 0.000 1.038 56 I CB 2.366 40.268 38.000 -0.164 0.000 1.244 56 I HN 0.907 nan 8.210 nan 0.000 0.420 57 G N 3.339 112.250 108.800 0.186 0.000 2.305 57 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.287 57 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.287 57 G C 0.236 175.256 174.900 0.200 0.000 1.036 57 G CA 0.542 45.755 45.100 0.188 0.000 0.887 57 G HN 0.886 nan 8.290 nan 0.000 0.505 58 D N -1.374 119.130 120.400 0.173 0.000 3.012 58 D HA -0.146 4.484 4.640 -0.017 0.000 0.222 58 D C 0.545 176.925 176.300 0.133 0.000 1.167 58 D CA 2.093 56.170 54.000 0.128 0.000 0.854 58 D CB -0.969 39.878 40.800 0.077 0.000 1.107 58 D HN 0.911 nan 8.370 nan 0.000 0.421 59 E N -0.949 119.373 120.200 0.204 0.000 2.433 59 E HA 0.613 4.953 4.350 -0.017 0.000 0.273 59 E C -0.746 175.889 176.600 0.058 0.000 0.950 59 E CA -0.779 55.656 56.400 0.059 0.000 0.796 59 E CB 1.523 31.157 29.700 -0.110 0.000 1.330 59 E HN -0.148 nan 8.360 nan 0.000 0.455 60 S N 0.581 116.176 115.700 -0.174 0.000 2.508 60 S HA 0.512 4.972 4.470 -0.017 0.000 0.284 60 S C -1.334 172.950 174.600 -0.526 0.000 1.192 60 S CA -0.701 57.378 58.200 -0.202 0.000 1.070 60 S CB 0.339 63.481 63.200 -0.096 0.000 1.004 60 S HN 0.289 nan 8.310 nan 0.000 0.493 61 W N 1.297 122.515 121.300 -0.138 0.000 2.936 61 W HA 0.542 5.190 4.660 -0.019 0.000 0.338 61 W C -0.005 176.445 176.519 -0.115 0.000 1.121 61 W CA -0.896 56.390 57.345 -0.098 0.000 1.209 61 W CB 0.942 30.359 29.460 -0.073 0.000 1.420 61 W HN 0.232 nan 8.180 nan 0.000 0.516 62 R N 2.600 123.168 120.500 0.114 0.000 2.338 62 R HA 0.404 4.734 4.340 -0.017 0.000 0.317 62 R C -0.407 175.931 176.300 0.062 0.000 0.968 62 R CA -1.065 55.064 56.100 0.049 0.000 0.849 62 R CB 1.815 32.105 30.300 -0.017 0.000 1.128 62 R HN 0.623 nan 8.270 nan 0.000 0.448 63 M N 4.490 124.136 119.600 0.077 0.000 2.220 63 M HA 0.119 4.589 4.480 -0.017 0.000 0.343 63 M C -0.147 176.225 176.300 0.121 0.000 1.470 63 M CA 0.194 55.535 55.300 0.069 0.000 1.161 63 M CB 0.456 33.085 32.600 0.049 0.000 1.737 63 M HN 0.299 nan 8.290 nan 0.000 0.464 64 M N 5.128 124.766 119.600 0.063 0.000 3.596 64 M HA 0.083 4.553 4.480 -0.017 0.000 0.219 64 M C 1.110 177.491 176.300 0.134 0.000 1.471 64 M CA 0.254 55.625 55.300 0.119 0.000 1.644 64 M CB -1.515 31.038 32.600 -0.079 0.000 1.083 64 M HN 0.690 nan 8.290 nan 0.000 0.579 65 T N 0.484 115.093 114.554 0.092 0.000 2.649 65 T HA -0.174 4.166 4.350 -0.017 0.000 0.268 65 T C 1.705 176.365 174.700 -0.067 0.000 1.036 65 T CA 2.508 64.568 62.100 -0.067 0.000 1.157 65 T CB -0.324 68.381 68.868 -0.273 0.000 0.861 65 T HN 0.702 nan 8.240 nan 0.000 0.445 66 T N -0.874 113.683 114.554 0.006 0.000 3.160 66 T HA 0.067 4.407 4.350 -0.017 0.000 0.257 66 T C 0.699 175.432 174.700 0.055 0.000 1.147 66 T CA 0.648 62.751 62.100 0.005 0.000 1.064 66 T CB -0.197 68.710 68.868 0.065 0.000 0.949 66 T HN 0.221 nan 8.240 nan 0.000 0.526 67 D N 0.426 120.880 120.400 0.091 0.000 2.501 67 D HA 0.317 4.947 4.640 -0.017 0.000 0.226 67 D C 0.227 176.585 176.300 0.097 0.000 1.198 67 D CA -0.250 53.819 54.000 0.115 0.000 0.830 67 D CB 0.096 41.013 40.800 0.195 0.000 1.014 67 D HN 0.410 nan 8.370 nan 0.000 0.496 68 M N 1.403 121.038 119.600 0.058 0.000 2.251 68 M HA 0.274 4.744 4.480 -0.017 0.000 0.343 68 M C -0.621 175.709 176.300 0.050 0.000 1.245 68 M CA 0.467 55.800 55.300 0.054 0.000 1.061 68 M CB 0.334 32.959 32.600 0.041 0.000 1.723 68 M HN 0.117 nan 8.290 nan 0.000 0.449 69 A N 3.012 125.852 122.820 0.034 0.000 2.597 69 A HA 0.566 4.876 4.320 -0.017 0.000 0.292 69 A C -0.826 176.740 177.584 -0.029 0.000 1.057 69 A CA -0.461 51.583 52.037 0.012 0.000 0.674 69 A CB 0.927 19.938 19.000 0.017 0.000 1.278 69 A HN 0.871 nan 8.150 nan 0.000 0.416 70 S N -0.094 115.583 115.700 -0.038 0.000 2.610 70 S HA 0.748 5.208 4.470 -0.017 0.000 0.273 70 S C 0.081 174.618 174.600 -0.105 0.000 1.274 70 S CA 0.091 58.248 58.200 -0.072 0.000 1.023 70 S CB 1.046 64.216 63.200 -0.050 0.000 0.962 70 S HN 2.130 nan 8.310 nan 0.000 0.523 71 V N -1.695 118.121 119.914 -0.163 0.000 2.789 71 V HA 0.775 4.885 4.120 -0.017 0.000 0.311 71 V C -2.926 173.086 176.094 -0.136 0.000 1.073 71 V CA -2.811 59.381 62.300 -0.180 0.000 0.921 71 V CB 1.628 33.227 31.823 -0.372 0.000 1.009 71 V HN 0.838 nan 8.190 nan 0.000 0.426 72 P HA 0.223 nan 4.420 nan 0.000 0.275 72 P C 0.937 178.198 177.300 -0.064 0.000 1.228 72 P CA -0.039 63.024 63.100 -0.061 0.000 0.786 72 P CB 1.864 33.543 31.700 -0.035 0.000 0.927 73 V N 2.089 121.968 119.914 -0.059 0.000 2.720 73 V HA -0.225 3.885 4.120 -0.017 0.000 0.256 73 V C 2.598 178.674 176.094 -0.030 0.000 1.082 73 V CA 2.575 64.840 62.300 -0.058 0.000 1.101 73 V CB -1.620 30.171 31.823 -0.054 0.000 0.693 73 V HN 0.712 nan 8.190 nan 0.000 0.479 74 S N -0.665 115.025 115.700 -0.016 0.000 2.419 74 S HA -0.119 4.341 4.470 -0.017 0.000 0.233 74 S C 1.810 176.424 174.600 0.025 0.000 1.016 74 S CA 1.503 59.705 58.200 0.003 0.000 0.974 74 S CB -0.162 63.040 63.200 0.003 0.000 0.786 74 S HN 0.387 nan 8.310 nan 0.000 0.492 75 V N 0.970 120.903 119.914 0.032 0.000 3.608 75 V HA 0.401 4.511 4.120 -0.017 0.000 0.269 75 V C 0.380 176.556 176.094 0.136 0.000 1.245 75 V CA -0.197 62.157 62.300 0.091 0.000 1.138 75 V CB -0.403 31.488 31.823 0.114 0.000 0.841 75 V HN 0.491 nan 8.190 nan 0.000 0.451 76 I N 1.833 122.450 120.570 0.078 0.000 2.494 76 I HA 0.244 4.404 4.170 -0.017 0.000 0.289 76 I C 1.292 177.448 176.117 0.064 0.000 1.106 76 I CA 0.508 61.865 61.300 0.095 0.000 1.369 76 I CB 0.205 38.150 38.000 -0.092 0.000 1.410 76 I HN 0.262 nan 8.210 nan 0.000 0.523 77 G N 5.355 114.215 108.800 0.099 0.000 2.582 77 G HA2 0.250 4.200 3.960 -0.017 0.000 0.232 77 G HA3 0.250 4.200 3.960 -0.017 0.000 0.232 77 G C -0.277 174.684 174.900 0.101 0.000 1.458 77 G CA -0.428 44.722 45.100 0.084 0.000 1.062 77 G HN 0.527 nan 8.290 nan 0.000 0.566 78 E N 0.165 120.401 120.200 0.061 0.000 2.415 78 E HA 0.223 4.563 4.350 -0.017 0.000 0.262 78 E C 0.149 176.753 176.600 0.007 0.000 1.038 78 E CA 0.095 56.520 56.400 0.043 0.000 0.921 78 E CB 0.949 30.650 29.700 0.002 0.000 0.950 78 E HN 0.469 nan 8.360 nan 0.000 0.438 79 E N 1.849 122.022 120.200 -0.044 0.000 2.259 79 E HA 0.110 4.450 4.350 -0.017 0.000 0.281 79 E C 0.368 176.809 176.600 -0.266 0.000 1.037 79 E CA -0.297 55.900 56.400 -0.338 0.000 0.854 79 E CB 0.690 30.177 29.700 -0.355 0.000 1.051 79 E HN 0.450 nan 8.360 nan 0.000 0.409 80 V N 1.362 121.080 119.914 -0.327 0.000 3.523 80 V HA 0.613 4.722 4.120 -0.017 0.000 0.255 80 V C 0.393 176.365 176.094 -0.203 0.000 1.226 80 V CA 0.601 62.767 62.300 -0.224 0.000 1.092 80 V CB 0.049 31.742 31.823 -0.215 0.000 0.817 80 V HN 0.593 nan 8.190 nan 0.000 0.458 81 A N -0.170 122.498 122.820 -0.254 0.000 2.564 81 A HA 0.699 5.009 4.320 -0.017 0.000 0.291 81 A C -2.207 175.280 177.584 -0.162 0.000 1.102 81 A CA -0.045 51.892 52.037 -0.168 0.000 0.660 81 A CB 1.413 20.337 19.000 -0.126 0.000 1.283 81 A HN 0.205 nan 8.150 nan 0.000 0.430 82 D N 0.295 120.663 120.400 -0.053 0.000 2.593 82 D HA 0.544 5.173 4.640 -0.017 0.000 0.251 82 D C -0.480 175.904 176.300 0.141 0.000 1.140 82 D CA -0.220 53.788 54.000 0.014 0.000 0.855 82 D CB 1.384 42.197 40.800 0.023 0.000 1.267 82 D HN 0.340 nan 8.370 nan 0.000 0.532 83 L N 2.918 124.201 121.223 0.101 0.000 2.872 83 L HA 0.072 4.402 4.340 -0.017 0.000 0.245 83 L C 1.983 178.759 176.870 -0.157 0.000 1.211 83 L CA -0.055 54.769 54.840 -0.027 0.000 1.013 83 L CB 0.114 42.135 42.059 -0.063 0.000 1.326 83 L HN 0.365 nan 8.230 nan 0.000 0.525 84 S N -0.706 115.007 115.700 0.021 0.000 2.419 84 S HA -0.233 4.227 4.470 -0.017 0.000 0.235 84 S C 1.940 176.404 174.600 -0.227 0.000 1.019 84 S CA 1.241 59.333 58.200 -0.180 0.000 0.982 84 S CB -0.501 62.733 63.200 0.057 0.000 0.789 84 S HN 0.656 nan 8.310 nan 0.000 0.490 85 H N 0.725 119.706 119.070 -0.149 0.000 2.546 85 H HA 0.219 4.764 4.556 -0.017 0.000 0.277 85 H C 0.952 176.201 175.328 -0.130 0.000 1.004 85 H CA 0.563 56.542 56.048 -0.115 0.000 1.231 85 H CB -0.351 29.375 29.762 -0.059 0.000 1.382 85 H HN 0.309 nan 8.280 nan 0.000 0.580 86 R N 1.092 121.262 120.500 -0.551 0.000 2.546 86 R HA 0.065 4.395 4.340 -0.017 0.000 0.320 86 R C 1.579 177.656 176.300 -0.372 0.000 1.021 86 R CA -0.142 55.710 56.100 -0.412 0.000 1.088 86 R CB 0.294 30.332 30.300 -0.437 0.000 1.278 86 R HN 0.407 nan 8.270 nan 0.000 0.557 87 E N 1.788 121.683 120.200 -0.508 0.000 2.097 87 E HA -0.248 4.092 4.350 -0.017 0.000 0.196 87 E C 1.278 177.726 176.600 -0.252 0.000 1.000 87 E CA 1.177 57.202 56.400 -0.624 0.000 0.804 87 E CB 0.075 29.372 29.700 -0.672 0.000 0.740 87 E HN 0.359 nan 8.360 nan 0.000 0.454 88 N N 0.261 118.862 118.700 -0.165 0.000 2.084 88 N HA -0.173 4.557 4.740 -0.017 0.000 0.190 88 N C 1.360 176.838 175.510 -0.053 0.000 1.030 88 N CA 1.598 54.603 53.050 -0.076 0.000 0.849 88 N CB -0.064 38.390 38.487 -0.055 0.000 1.012 88 N HN 0.123 nan 8.380 nan 0.000 0.423 89 D N 0.785 121.143 120.400 -0.071 0.000 2.178 89 D HA -0.046 4.584 4.640 -0.017 0.000 0.202 89 D C 2.084 178.363 176.300 -0.036 0.000 0.974 89 D CA 0.487 54.458 54.000 -0.048 0.000 0.841 89 D CB -0.114 40.655 40.800 -0.052 0.000 0.953 89 D HN 0.424 nan 8.370 nan 0.000 0.478 90 I N 0.877 121.422 120.570 -0.042 0.000 2.202 90 I HA -0.225 3.935 4.170 -0.017 0.000 0.242 90 I C 2.507 178.665 176.117 0.068 0.000 1.091 90 I CA 0.914 62.228 61.300 0.024 0.000 1.368 90 I CB -0.174 37.875 38.000 0.082 0.000 1.058 90 I HN -0.060 nan 8.210 nan 0.000 0.410 91 K N 1.196 121.641 120.400 0.076 0.000 2.032 91 K HA -0.224 4.086 4.320 -0.017 0.000 0.209 91 K C 1.919 178.564 176.600 0.075 0.000 1.048 91 K CA 1.859 58.210 56.287 0.108 0.000 0.927 91 K CB -0.093 32.465 32.500 0.097 0.000 0.712 91 K HN 0.250 nan 8.250 nan 0.000 0.441 92 N N 0.827 119.550 118.700 0.037 0.000 2.149 92 N HA -0.158 4.571 4.740 -0.017 0.000 0.188 92 N C 1.681 177.186 175.510 -0.008 0.000 1.019 92 N CA 1.442 54.506 53.050 0.024 0.000 0.857 92 N CB -0.462 38.029 38.487 0.007 0.000 0.997 92 N HN 0.333 nan 8.380 nan 0.000 0.426 93 A N 1.153 123.950 122.820 -0.039 0.000 1.873 93 A HA -0.036 4.274 4.320 -0.017 0.000 0.215 93 A C 2.352 179.849 177.584 -0.146 0.000 1.186 93 A CA 0.852 52.821 52.037 -0.112 0.000 0.616 93 A CB -0.636 18.291 19.000 -0.123 0.000 0.823 93 A HN 0.195 nan 8.150 nan 0.000 0.442 94 I N 0.143 120.672 120.570 -0.069 0.000 2.142 94 I HA -0.283 3.877 4.170 -0.017 0.000 0.240 94 I C 2.125 178.213 176.117 -0.048 0.000 1.078 94 I CA 1.422 62.682 61.300 -0.067 0.000 1.343 94 I CB -0.547 37.512 38.000 0.099 0.000 1.046 94 I HN 0.293 nan 8.210 nan 0.000 0.405 95 N N 0.869 119.626 118.700 0.095 0.000 2.104 95 N HA -0.192 4.538 4.740 -0.017 0.000 0.190 95 N C 1.755 177.299 175.510 0.057 0.000 1.024 95 N CA 1.143 54.318 53.050 0.209 0.000 0.853 95 N CB -0.587 38.059 38.487 0.265 0.000 1.008 95 N HN 0.207 nan 8.380 nan 0.000 0.424 96 L N 0.908 122.110 121.223 -0.034 0.000 2.046 96 L HA -0.026 4.304 4.340 -0.017 0.000 0.208 96 L C 2.239 178.980 176.870 -0.215 0.000 1.077 96 L CA 1.400 56.191 54.840 -0.082 0.000 0.747 96 L CB -0.599 41.399 42.059 -0.101 0.000 0.896 96 L HN 0.186 nan 8.230 nan 0.000 0.432 97 M N -1.872 117.494 119.600 -0.390 0.000 2.108 97 M HA -0.265 4.205 4.480 -0.017 0.000 0.261 97 M C 1.737 177.636 176.300 -0.669 0.000 1.066 97 M CA 2.075 57.025 55.300 -0.583 0.000 1.107 97 M CB -0.135 31.969 32.600 -0.828 0.000 1.356 97 M HN 0.257 nan 8.290 nan 0.000 0.406 98 F N -1.897 117.716 119.950 -0.562 0.000 2.317 98 F HA 0.064 4.580 4.527 -0.018 0.000 0.290 98 F C 1.182 176.423 175.800 -0.931 0.000 1.075 98 F CA 0.872 58.257 58.000 -1.026 0.000 1.380 98 F CB -0.630 37.258 39.000 -1.854 0.000 1.093 98 F HN 0.215 nan 8.300 nan 0.000 0.524 99 W N 0.223 121.630 121.300 0.177 0.000 3.132 99 W HA 0.539 5.190 4.660 -0.015 0.000 0.364 99 W C 1.222 177.770 176.519 0.048 0.000 1.129 99 W CA 0.148 57.553 57.345 0.100 0.000 1.815 99 W CB -0.374 29.142 29.460 0.094 0.000 1.099 99 W HN 0.217 nan 8.180 nan 0.000 0.605 100 G N 2.104 110.972 108.800 0.114 0.000 2.645 100 G HA2 -0.351 3.598 3.960 -0.017 0.000 0.246 100 G HA3 -0.351 3.598 3.960 -0.017 0.000 0.246 100 G C 0.043 174.995 174.900 0.086 0.000 1.322 100 G CA -0.240 44.903 45.100 0.071 0.000 0.898 100 G HN 0.258 nan 8.290 nan 0.000 0.573 101 I N 0.000 120.607 120.570 0.061 0.000 2.984 101 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 101 I CA 0.000 61.332 61.300 0.054 0.000 1.566 101 I CB 0.000 38.022 38.000 0.037 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494