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 3dcx_1_E DATA FIRST_RESID 13 DATA SEQUENCE EVNLDELAQE LGPIXGDNEQ LALAYRVIRD XFVFTNKRLI LIDKXXXXGK DATA SEQUENCE KVSYHSVPYK AITHFEVETX XXXXXDAELK LWISGQKDPL VKELKKGTDV DATA SEQUENCE VGIQKTIANF SL 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.591 176.600 -0.015 0.000 1.382 13 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 13 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 14 V N 2.900 122.797 119.914 -0.028 0.000 2.407 14 V HA 0.386 4.506 4.120 0.000 0.000 0.278 14 V C 0.653 176.739 176.094 -0.013 0.000 1.037 14 V CA -1.049 61.243 62.300 -0.014 0.000 0.900 14 V CB 1.572 33.388 31.823 -0.011 0.000 0.983 14 V HN 0.792 nan 8.190 nan 0.000 0.459 15 N N 4.569 123.269 118.700 -0.001 0.000 2.400 15 N HA 0.105 4.845 4.740 0.000 0.000 0.278 15 N C 0.882 176.397 175.510 0.009 0.000 1.247 15 N CA 0.092 53.144 53.050 0.003 0.000 0.970 15 N CB 0.723 39.214 38.487 0.007 0.000 1.312 15 N HN 0.678 nan 8.380 nan 0.000 0.488 16 L N 2.545 123.771 121.223 0.006 0.000 2.156 16 L HA -0.111 4.230 4.340 0.000 0.000 0.208 16 L C 2.426 179.308 176.870 0.020 0.000 1.095 16 L CA 1.492 56.342 54.840 0.016 0.000 0.770 16 L CB -0.658 41.409 42.059 0.013 0.000 0.914 16 L HN 0.540 nan 8.230 nan 0.000 0.439 17 D N 0.069 120.478 120.400 0.015 0.000 2.117 17 D HA -0.227 4.413 4.640 0.000 0.000 0.197 17 D C 1.953 178.263 176.300 0.016 0.000 0.987 17 D CA 1.614 55.622 54.000 0.015 0.000 0.829 17 D CB -0.304 40.502 40.800 0.010 0.000 0.961 17 D HN 0.521 nan 8.370 nan 0.000 0.460 18 E N -1.069 119.140 120.200 0.016 0.000 2.072 18 E HA -0.019 4.331 4.350 0.000 0.000 0.191 18 E C 2.233 178.848 176.600 0.025 0.000 0.985 18 E CA 0.662 57.073 56.400 0.018 0.000 0.801 18 E CB -0.049 29.661 29.700 0.018 0.000 0.750 18 E HN 0.435 nan 8.360 nan 0.000 0.452 19 L N 0.871 122.112 121.223 0.030 0.000 2.046 19 L HA -0.105 4.236 4.340 0.000 0.000 0.208 19 L C 2.194 179.088 176.870 0.040 0.000 1.077 19 L CA 1.809 56.674 54.840 0.042 0.000 0.747 19 L CB -0.430 41.658 42.059 0.047 0.000 0.896 19 L HN 0.019 nan 8.230 nan 0.000 0.432 20 A N -1.196 121.645 122.820 0.034 0.000 1.933 20 A HA -0.276 4.045 4.320 0.000 0.000 0.218 20 A C 2.243 179.838 177.584 0.019 0.000 1.175 20 A CA 1.745 53.799 52.037 0.029 0.000 0.628 20 A CB -0.611 18.405 19.000 0.027 0.000 0.814 20 A HN 0.563 nan 8.150 nan 0.000 0.444 21 Q N -0.177 119.633 119.800 0.017 0.000 2.050 21 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 21 Q C 2.053 178.058 176.000 0.008 0.000 0.980 21 Q CA 2.216 58.026 55.803 0.011 0.000 0.840 21 Q CB -0.267 28.478 28.738 0.011 0.000 0.898 21 Q HN 0.781 nan 8.270 nan 0.000 0.424 22 E N -0.664 119.546 120.200 0.017 0.000 2.107 22 E HA -0.137 4.214 4.350 0.000 0.000 0.191 22 E C 1.601 178.200 176.600 -0.002 0.000 0.982 22 E CA 0.903 57.313 56.400 0.017 0.000 0.809 22 E CB -0.011 29.715 29.700 0.044 0.000 0.756 22 E HN 0.420 nan 8.360 nan 0.000 0.459 23 L N -0.049 121.180 121.223 0.010 0.000 2.509 23 L HA 0.135 4.475 4.340 0.000 0.000 0.222 23 L C 2.405 179.260 176.870 -0.026 0.000 1.123 23 L CA 0.305 55.138 54.840 -0.012 0.000 0.856 23 L CB -0.230 41.845 42.059 0.026 0.000 0.985 23 L HN 0.234 nan 8.230 nan 0.000 0.456 24 G N 1.916 110.707 108.800 -0.014 0.000 2.574 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 24 G C -0.362 174.521 174.900 -0.028 0.000 1.173 24 G CA 0.883 45.974 45.100 -0.015 0.000 0.772 24 G HN 0.360 nan 8.290 nan 0.000 0.585 25 P HA 0.088 nan 4.420 nan 0.000 0.220 25 P C 1.078 178.344 177.300 -0.057 0.000 1.148 25 P CA 0.700 63.773 63.100 -0.046 0.000 0.803 25 P CB -0.038 31.630 31.700 -0.054 0.000 0.782 29 D N 0.360 120.751 120.400 -0.014 0.000 2.203 29 D HA -0.123 4.517 4.640 0.000 0.000 0.199 29 D C 1.289 177.584 176.300 -0.009 0.000 0.997 29 D CA 1.086 55.079 54.000 -0.011 0.000 0.863 29 D CB 0.335 41.129 40.800 -0.010 0.000 0.928 29 D HN 0.324 nan 8.370 nan 0.000 0.458 30 N N 0.762 119.456 118.700 -0.009 0.000 2.279 30 N HA 0.026 4.766 4.740 0.000 0.000 0.226 30 N C -0.333 175.172 175.510 -0.009 0.000 1.126 30 N CA 0.087 53.132 53.050 -0.008 0.000 0.846 30 N CB 0.892 39.374 38.487 -0.007 0.000 1.050 30 N HN 0.367 nan 8.380 nan 0.000 0.502 31 E N 0.477 120.673 120.200 -0.008 0.000 2.238 31 E HA 0.350 4.700 4.350 0.000 0.000 0.267 31 E C -1.266 175.336 176.600 0.003 0.000 0.887 31 E CA -0.412 55.985 56.400 -0.005 0.000 0.769 31 E CB 1.711 31.404 29.700 -0.011 0.000 1.187 31 E HN -0.037 nan 8.360 nan 0.000 0.416 32 Q N 2.848 122.656 119.800 0.013 0.000 2.340 32 Q HA 0.302 4.643 4.340 0.000 0.000 0.276 32 Q C -1.496 174.537 176.000 0.055 0.000 1.048 32 Q CA -0.898 54.921 55.803 0.026 0.000 0.832 32 Q CB 1.827 30.576 28.738 0.019 0.000 1.373 32 Q HN 0.561 nan 8.270 nan 0.000 0.409 33 L N 2.253 123.516 121.223 0.066 0.000 2.490 33 L HA 0.232 4.572 4.340 0.000 0.000 0.274 33 L C 0.104 177.053 176.870 0.131 0.000 1.201 33 L CA 1.124 56.027 54.840 0.105 0.000 0.869 33 L CB 0.981 43.089 42.059 0.082 0.000 1.123 33 L HN 0.895 nan 8.230 nan 0.000 0.484 34 A N 5.303 128.254 122.820 0.218 0.000 2.010 34 A HA 0.519 4.840 4.320 0.000 0.000 0.210 34 A C 0.143 177.849 177.584 0.203 0.000 1.479 34 A CA 0.301 52.493 52.037 0.258 0.000 0.748 34 A CB 0.073 19.370 19.000 0.495 0.000 1.125 34 A HN 0.558 nan 8.150 nan 0.000 0.522 35 L N -2.019 119.349 121.223 0.241 0.000 2.469 35 L HA 0.741 5.081 4.340 0.000 0.000 0.256 35 L C -0.813 176.147 176.870 0.149 0.000 1.006 35 L CA -0.619 54.275 54.840 0.089 0.000 0.832 35 L CB 2.356 44.406 42.059 -0.016 0.000 1.421 35 L HN 0.359 nan 8.230 nan 0.000 0.410 36 A N 0.766 123.556 122.820 -0.050 0.000 2.549 36 A HA 0.860 5.180 4.320 0.000 0.000 0.297 36 A C -2.176 175.292 177.584 -0.193 0.000 1.061 36 A CA -0.377 51.690 52.037 0.051 0.000 0.690 36 A CB 1.429 20.468 19.000 0.066 0.000 1.287 36 A HN 0.504 nan 8.150 nan 0.000 0.402 37 Y N 0.526 120.930 120.300 0.174 0.000 2.425 37 Y HA 0.563 5.113 4.550 0.000 0.000 0.344 37 Y C 0.558 176.482 175.900 0.039 0.000 0.969 37 Y CA -0.692 57.452 58.100 0.074 0.000 1.052 37 Y CB 1.849 40.326 38.460 0.028 0.000 1.215 37 Y HN 0.675 nan 8.280 nan 0.000 0.451 38 R N 1.695 122.278 120.500 0.139 0.000 2.340 38 R HA 0.520 4.860 4.340 0.000 0.000 0.300 38 R C -1.158 175.148 176.300 0.010 0.000 1.069 38 R CA -0.525 55.617 56.100 0.071 0.000 0.984 38 R CB 0.786 31.110 30.300 0.040 0.000 1.003 38 R HN 0.402 nan 8.270 nan 0.000 0.459 39 V N 6.335 126.234 119.914 -0.023 0.000 2.320 39 V HA 0.197 4.317 4.120 0.000 0.000 0.268 39 V C 0.527 176.604 176.094 -0.029 0.000 1.021 39 V CA -0.311 61.928 62.300 -0.102 0.000 0.813 39 V CB -0.691 30.956 31.823 -0.293 0.000 1.054 39 V HN 0.903 nan 8.190 nan 0.000 0.444 40 I N 1.136 121.692 120.570 -0.023 0.000 1.740 40 I HA -0.343 3.828 4.170 0.000 0.000 0.306 40 I C 1.847 177.966 176.117 0.003 0.000 3.166 40 I CA 1.429 62.724 61.300 -0.009 0.000 1.047 40 I CB -0.982 37.013 38.000 -0.007 0.000 2.557 40 I HN 0.498 nan 8.210 nan 0.000 0.688 41 R N 0.663 121.167 120.500 0.005 0.000 2.334 41 R HA 0.257 4.597 4.340 0.000 0.000 0.220 41 R C 0.128 176.434 176.300 0.009 0.000 0.917 41 R CA 1.338 57.441 56.100 0.005 0.000 1.073 41 R CB -1.063 29.236 30.300 -0.001 0.000 1.056 41 R HN 0.585 nan 8.270 nan 0.000 0.506 45 V N 4.587 124.476 119.914 -0.043 0.000 2.370 45 V HA 0.441 4.562 4.120 0.000 0.000 0.279 45 V C -0.499 175.533 176.094 -0.104 0.000 1.029 45 V CA -0.558 61.758 62.300 0.027 0.000 0.870 45 V CB 1.389 33.233 31.823 0.036 0.000 0.984 45 V HN 0.430 nan 8.190 nan 0.000 0.451 46 F N 3.471 123.562 119.950 0.235 0.000 2.388 46 F HA 0.526 5.053 4.527 0.000 0.000 0.358 46 F C 0.931 176.962 175.800 0.385 0.000 1.122 46 F CA -0.417 57.800 58.000 0.362 0.000 1.056 46 F CB 1.767 40.991 39.000 0.375 0.000 1.155 46 F HN 0.597 nan 8.300 nan 0.000 0.461 47 T N -1.289 113.523 114.554 0.430 0.000 2.880 47 T HA 0.179 4.529 4.350 0.000 0.000 0.279 47 T C 1.190 176.060 174.700 0.283 0.000 0.990 47 T CA -0.683 61.581 62.100 0.273 0.000 0.938 47 T CB 0.852 69.779 68.868 0.097 0.000 1.206 47 T HN 0.512 nan 8.240 nan 0.000 0.573 48 N N 0.012 118.764 118.700 0.087 0.000 2.512 48 N HA -0.033 4.707 4.740 0.000 0.000 0.183 48 N C 1.049 176.628 175.510 0.115 0.000 1.073 48 N CA 0.702 53.742 53.050 -0.017 0.000 0.911 48 N CB -0.193 38.251 38.487 -0.071 0.000 0.964 48 N HN 0.655 nan 8.380 nan 0.000 0.447 49 K N -0.682 119.744 120.400 0.044 0.000 2.425 49 K HA 0.219 4.539 4.320 0.000 0.000 0.201 49 K C 0.032 176.325 176.600 -0.512 0.000 1.128 49 K CA -0.085 56.149 56.287 -0.088 0.000 1.000 49 K CB 0.872 33.331 32.500 -0.067 0.000 0.961 49 K HN 0.284 nan 8.250 nan 0.000 0.555 50 R N -0.201 119.867 120.500 -0.721 0.000 2.690 50 R HA 0.295 4.635 4.340 0.000 0.000 0.269 50 R C -1.846 174.110 176.300 -0.573 0.000 1.037 50 R CA -0.975 54.595 56.100 -0.884 0.000 0.877 50 R CB 0.451 30.516 30.300 -0.393 0.000 1.255 50 R HN -0.115 nan 8.270 nan 0.000 0.467 51 L N 2.530 123.469 121.223 -0.473 0.000 2.290 51 L HA 0.486 4.826 4.340 0.000 0.000 0.284 51 L C -0.948 175.693 176.870 -0.381 0.000 1.078 51 L CA -0.198 54.391 54.840 -0.418 0.000 0.815 51 L CB 0.808 42.604 42.059 -0.438 0.000 1.162 51 L HN 0.618 nan 8.230 nan 0.000 0.435 52 I N 6.600 126.974 120.570 -0.327 0.000 2.330 52 I HA 0.267 4.437 4.170 0.000 0.000 0.289 52 I C -0.634 175.320 176.117 -0.272 0.000 1.001 52 I CA -0.543 60.627 61.300 -0.217 0.000 1.193 52 I CB 1.083 39.047 38.000 -0.059 0.000 1.345 52 I HN 0.468 nan 8.210 nan 0.000 0.461 53 L N 7.488 128.527 121.223 -0.306 0.000 2.278 53 L HA 0.452 4.792 4.340 0.000 0.000 0.287 53 L C -0.240 176.535 176.870 -0.159 0.000 1.072 53 L CA -0.174 54.486 54.840 -0.299 0.000 0.819 53 L CB 0.469 42.309 42.059 -0.365 0.000 1.176 53 L HN 0.501 nan 8.230 nan 0.000 0.435 54 I N 3.451 123.935 120.570 -0.144 0.000 2.330 54 I HA 0.266 4.437 4.170 0.000 0.000 0.286 54 I C -0.733 175.281 176.117 -0.171 0.000 1.025 54 I CA -0.338 60.817 61.300 -0.242 0.000 1.197 54 I CB 1.049 38.907 38.000 -0.237 0.000 1.358 54 I HN 0.508 nan 8.210 nan 0.000 0.467 55 D N 7.212 127.500 120.400 -0.187 0.000 2.375 55 D HA 0.424 5.064 4.640 0.000 0.000 0.247 55 D C -0.275 175.948 176.300 -0.128 0.000 1.061 55 D CA -0.548 53.389 54.000 -0.106 0.000 0.834 55 D CB 2.330 43.092 40.800 -0.063 0.000 1.247 55 D HN 0.355 nan 8.370 nan 0.000 0.489 62 K N -0.670 119.735 120.400 0.008 0.000 2.616 62 K HA 0.278 4.598 4.320 0.000 0.000 0.192 62 K C 0.813 177.427 176.600 0.022 0.000 1.031 62 K CA 1.551 57.847 56.287 0.016 0.000 1.004 62 K CB -0.417 32.092 32.500 0.015 0.000 0.810 62 K HN 0.565 nan 8.250 nan 0.000 0.497 63 K N 0.394 120.802 120.400 0.013 0.000 2.425 63 K HA 0.494 4.814 4.320 0.000 0.000 0.259 63 K C -1.538 175.059 176.600 -0.005 0.000 0.978 63 K CA -0.518 55.776 56.287 0.012 0.000 0.883 63 K CB 1.654 34.155 32.500 0.003 0.000 1.110 63 K HN 0.034 nan 8.250 nan 0.000 0.436 64 V N 2.282 122.201 119.914 0.008 0.000 2.823 64 V HA 0.457 4.578 4.120 0.000 0.000 0.312 64 V C -0.611 175.426 176.094 -0.095 0.000 1.072 64 V CA -0.985 61.264 62.300 -0.085 0.000 0.937 64 V CB 1.886 33.632 31.823 -0.129 0.000 1.013 64 V HN 0.855 nan 8.190 nan 0.000 0.430 65 S N 2.917 118.487 115.700 -0.216 0.000 2.454 65 S HA 0.736 5.206 4.470 0.000 0.000 0.306 65 S C -1.428 172.991 174.600 -0.303 0.000 1.100 65 S CA -0.497 57.623 58.200 -0.132 0.000 1.087 65 S CB 0.929 64.080 63.200 -0.081 0.000 1.019 65 S HN 0.506 nan 8.310 nan 0.000 0.480 66 Y N 2.392 122.689 120.300 -0.005 0.000 2.464 66 Y HA 0.352 4.902 4.550 0.000 0.000 0.326 66 Y C 0.385 176.306 175.900 0.035 0.000 0.969 66 Y CA -0.692 57.408 58.100 0.001 0.000 1.270 66 Y CB 0.856 39.309 38.460 -0.012 0.000 1.103 66 Y HN 0.857 nan 8.280 nan 0.000 0.491 67 H N 2.337 121.398 119.070 -0.015 0.000 2.623 67 H HA 0.470 5.026 4.556 0.000 0.000 0.299 67 H C -0.627 174.646 175.328 -0.091 0.000 1.052 67 H CA -0.544 55.469 56.048 -0.058 0.000 1.231 67 H CB 0.741 30.444 29.762 -0.099 0.000 1.389 67 H HN 0.580 nan 8.280 nan 0.000 0.469 68 S N 4.478 120.242 115.700 0.107 0.000 2.475 68 S HA 0.222 4.693 4.470 0.000 0.000 0.281 68 S C -0.349 174.174 174.600 -0.129 0.000 1.198 68 S CA -0.739 57.423 58.200 -0.062 0.000 1.063 68 S CB 1.451 64.633 63.200 -0.031 0.000 0.972 68 S HN 0.421 nan 8.310 nan 0.000 0.486 69 V N 6.148 125.913 119.914 -0.248 0.000 2.325 69 V HA 0.318 4.438 4.120 0.000 0.000 0.280 69 V C -2.425 173.542 176.094 -0.212 0.000 1.016 69 V CA -2.128 60.041 62.300 -0.218 0.000 0.818 69 V CB 1.038 32.692 31.823 -0.281 0.000 1.019 69 V HN 0.608 nan 8.190 nan 0.000 0.434 70 P HA 0.122 nan 4.420 nan 0.000 0.269 70 P C 0.130 177.379 177.300 -0.086 0.000 1.209 70 P CA -0.013 62.978 63.100 -0.181 0.000 0.776 70 P CB 0.543 32.198 31.700 -0.076 0.000 0.876 71 Y N 2.261 122.591 120.300 0.050 0.000 2.181 71 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 71 Y C 2.219 178.165 175.900 0.076 0.000 1.146 71 Y CA 1.526 59.673 58.100 0.078 0.000 1.164 71 Y CB -1.212 37.313 38.460 0.109 0.000 0.982 71 Y HN 0.407 nan 8.280 nan 0.000 0.515 72 K N 0.060 120.580 120.400 0.200 0.000 2.442 72 K HA 0.037 4.357 4.320 0.000 0.000 0.198 72 K C 1.707 178.378 176.600 0.119 0.000 1.044 72 K CA 1.215 57.587 56.287 0.143 0.000 0.948 72 K CB -0.299 32.260 32.500 0.099 0.000 0.762 72 K HN 0.185 nan 8.250 nan 0.000 0.472 73 A N 1.355 124.238 122.820 0.106 0.000 2.238 73 A HA 0.244 4.565 4.320 0.000 0.000 0.210 73 A C 0.784 178.447 177.584 0.132 0.000 1.179 73 A CA -0.375 51.721 52.037 0.098 0.000 0.827 73 A CB -0.079 18.958 19.000 0.061 0.000 0.856 73 A HN 0.240 nan 8.150 nan 0.000 0.488 74 I N 1.699 122.368 120.570 0.165 0.000 2.436 74 I HA 0.055 4.225 4.170 0.000 0.000 0.289 74 I C 1.637 177.910 176.117 0.261 0.000 1.083 74 I CA 0.162 61.588 61.300 0.210 0.000 1.372 74 I CB 1.332 39.463 38.000 0.219 0.000 1.408 74 I HN 0.353 nan 8.210 nan 0.000 0.516 75 T N 1.908 116.644 114.554 0.303 0.000 3.021 75 T HA 0.111 4.462 4.350 0.000 0.000 0.245 75 T C 0.354 175.302 174.700 0.414 0.000 1.028 75 T CA 0.328 62.618 62.100 0.318 0.000 1.139 75 T CB -0.058 69.009 68.868 0.332 0.000 0.884 75 T HN 0.795 nan 8.240 nan 0.000 0.457 76 H N -0.513 118.735 119.070 0.296 0.000 2.932 76 H HA 0.625 5.181 4.556 0.000 0.000 0.307 76 H C -1.428 174.266 175.328 0.611 0.000 1.391 76 H CA -1.759 54.441 56.048 0.254 0.000 1.130 76 H CB 0.843 30.574 29.762 -0.052 0.000 1.836 76 H HN 0.278 nan 8.280 nan 0.000 0.522 77 F N -1.841 118.321 119.950 0.353 0.000 2.693 77 F HA 0.703 5.231 4.527 0.000 0.000 0.309 77 F C -1.639 174.365 175.800 0.340 0.000 1.129 77 F CA -0.910 57.291 58.000 0.335 0.000 0.948 77 F CB 2.232 41.334 39.000 0.170 0.000 1.315 77 F HN 0.899 nan 8.300 nan 0.000 0.447 78 E N 1.387 121.848 120.200 0.435 0.000 2.343 78 E HA 0.648 4.999 4.350 0.000 0.000 0.278 78 E C -2.335 174.390 176.600 0.209 0.000 0.910 78 E CA -0.869 55.701 56.400 0.284 0.000 0.757 78 E CB 3.059 32.985 29.700 0.376 0.000 1.218 78 E HN 0.691 nan 8.360 nan 0.000 0.435 79 V N 3.576 123.584 119.914 0.156 0.000 2.444 79 V HA 0.358 4.478 4.120 0.000 0.000 0.294 79 V C -0.504 175.633 176.094 0.070 0.000 1.022 79 V CA -0.602 61.758 62.300 0.100 0.000 0.850 79 V CB 1.605 33.482 31.823 0.090 0.000 0.992 79 V HN 0.674 nan 8.190 nan 0.000 0.426 80 E N 3.003 123.234 120.200 0.053 0.000 2.171 80 E HA 0.686 5.036 4.350 0.000 0.000 0.271 80 E C -0.381 176.233 176.600 0.023 0.000 0.916 80 E CA -0.360 56.064 56.400 0.041 0.000 0.774 80 E CB 1.929 31.656 29.700 0.046 0.000 1.128 80 E HN 0.852 nan 8.360 nan 0.000 0.403 89 A N -0.043 122.763 122.820 -0.023 0.000 2.350 89 A HA 0.720 5.040 4.320 0.000 0.000 0.318 89 A C -0.868 176.706 177.584 -0.016 0.000 1.132 89 A CA -0.464 51.563 52.037 -0.016 0.000 0.811 89 A CB 2.032 21.020 19.000 -0.020 0.000 1.313 89 A HN 0.476 nan 8.150 nan 0.000 0.454 90 E N 0.163 120.360 120.200 -0.004 0.000 2.272 90 E HA 0.531 4.881 4.350 0.000 0.000 0.269 90 E C -2.069 174.533 176.600 0.004 0.000 0.877 90 E CA -0.620 55.776 56.400 -0.006 0.000 0.755 90 E CB 1.691 31.387 29.700 -0.006 0.000 1.192 90 E HN 0.566 nan 8.360 nan 0.000 0.422 91 L N 3.880 125.104 121.223 0.001 0.000 2.322 91 L HA 0.503 4.843 4.340 0.000 0.000 0.281 91 L C -1.371 175.460 176.870 -0.064 0.000 1.014 91 L CA -0.233 54.616 54.840 0.016 0.000 0.815 91 L CB 1.107 43.202 42.059 0.061 0.000 1.247 91 L HN 0.426 nan 8.230 nan 0.000 0.421 92 K N 6.386 126.707 120.400 -0.133 0.000 2.274 92 K HA 0.586 4.906 4.320 0.000 0.000 0.262 92 K C -1.401 174.982 176.600 -0.362 0.000 0.961 92 K CA -0.537 55.486 56.287 -0.441 0.000 0.833 92 K CB 1.854 33.824 32.500 -0.882 0.000 1.102 92 K HN 0.563 nan 8.250 nan 0.000 0.436 93 L N 3.275 124.274 121.223 -0.374 0.000 2.343 93 L HA 0.437 4.778 4.340 0.000 0.000 0.278 93 L C -0.646 176.102 176.870 -0.203 0.000 0.996 93 L CA -0.805 53.956 54.840 -0.131 0.000 0.831 93 L CB 0.993 42.999 42.059 -0.089 0.000 1.232 93 L HN 0.470 nan 8.230 nan 0.000 0.413 94 W N 4.499 125.731 121.300 -0.114 0.000 2.449 94 W HA 0.576 5.236 4.660 0.000 0.000 0.331 94 W C -0.360 176.157 176.519 -0.004 0.000 1.119 94 W CA -0.561 56.710 57.345 -0.124 0.000 1.240 94 W CB 1.977 31.217 29.460 -0.368 0.000 1.251 94 W HN 0.274 nan 8.180 nan 0.000 0.576 95 I N 1.631 122.351 120.570 0.249 0.000 2.545 95 I HA 0.055 4.226 4.170 0.000 0.000 0.292 95 I C 0.552 176.772 176.117 0.172 0.000 1.040 95 I CA -0.693 60.708 61.300 0.167 0.000 1.068 95 I CB 1.988 40.045 38.000 0.095 0.000 1.251 95 I HN 0.166 nan 8.210 nan 0.000 0.424 96 S N 3.857 119.644 115.700 0.144 0.000 2.642 96 S HA 0.164 4.634 4.470 0.000 0.000 0.308 96 S C 1.185 175.844 174.600 0.099 0.000 1.255 96 S CA 1.186 59.457 58.200 0.118 0.000 1.057 96 S CB -0.095 63.161 63.200 0.094 0.000 0.785 96 S HN 1.194 nan 8.310 nan 0.000 0.500 97 G N 3.215 112.070 108.800 0.091 0.000 2.143 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 97 G C -0.252 174.695 174.900 0.078 0.000 0.981 97 G CA 0.529 45.673 45.100 0.073 0.000 0.665 97 G HN 1.242 nan 8.290 nan 0.000 0.528 98 Q N -1.608 118.255 119.800 0.105 0.000 2.377 98 Q HA 0.664 5.005 4.340 0.000 0.000 0.279 98 Q C 0.666 176.759 176.000 0.156 0.000 1.049 98 Q CA -0.550 55.318 55.803 0.110 0.000 0.825 98 Q CB 1.544 30.340 28.738 0.095 0.000 1.401 98 Q HN 0.089 nan 8.270 nan 0.000 0.404 99 K N 1.198 121.681 120.400 0.139 0.000 2.025 99 K HA -0.048 4.272 4.320 0.000 0.000 0.207 99 K C -0.355 176.399 176.600 0.256 0.000 1.049 99 K CA 1.315 57.707 56.287 0.175 0.000 0.933 99 K CB 0.190 32.761 32.500 0.120 0.000 0.714 99 K HN 0.668 nan 8.250 nan 0.000 0.438 100 D N 2.444 122.943 120.400 0.166 0.000 2.304 100 D HA 0.172 4.813 4.640 0.000 0.000 0.250 100 D C -2.231 174.080 176.300 0.019 0.000 1.107 100 D CA -1.592 52.474 54.000 0.110 0.000 0.885 100 D CB 1.416 42.245 40.800 0.048 0.000 1.192 100 D HN 0.225 nan 8.370 nan 0.000 0.436 101 P HA 0.223 nan 4.420 nan 0.000 0.278 101 P C -0.204 176.907 177.300 -0.316 0.000 1.258 101 P CA -0.582 62.173 63.100 -0.575 0.000 0.811 101 P CB 1.165 32.028 31.700 -1.394 0.000 1.063 102 L N 0.889 121.943 121.223 -0.281 0.000 2.367 102 L HA 0.291 4.632 4.340 0.000 0.000 0.275 102 L C 0.103 176.835 176.870 -0.231 0.000 1.129 102 L CA -0.604 54.121 54.840 -0.191 0.000 0.839 102 L CB 0.715 42.673 42.059 -0.167 0.000 1.133 102 L HN 0.092 nan 8.230 nan 0.000 0.453 103 V N 3.838 123.660 119.914 -0.153 0.000 2.487 103 V HA 0.496 4.616 4.120 0.000 0.000 0.298 103 V C -0.184 175.881 176.094 -0.048 0.000 1.028 103 V CA -0.855 61.369 62.300 -0.128 0.000 0.860 103 V CB 1.822 33.573 31.823 -0.119 0.000 0.991 103 V HN 0.591 nan 8.190 nan 0.000 0.427 104 K N 2.671 123.065 120.400 -0.010 0.000 2.471 104 K HA 0.491 4.811 4.320 0.000 0.000 0.252 104 K C -0.733 175.882 176.600 0.025 0.000 0.938 104 K CA -0.839 55.482 56.287 0.056 0.000 0.796 104 K CB 2.663 35.292 32.500 0.215 0.000 1.161 104 K HN 0.732 nan 8.250 nan 0.000 0.425 105 E N 2.888 123.094 120.200 0.010 0.000 2.259 105 E HA 0.179 4.530 4.350 0.000 0.000 0.281 105 E C -0.795 175.784 176.600 -0.036 0.000 1.037 105 E CA -0.142 56.250 56.400 -0.012 0.000 0.854 105 E CB 0.411 30.104 29.700 -0.011 0.000 1.051 105 E HN 0.388 nan 8.360 nan 0.000 0.409 106 L N 4.459 125.648 121.223 -0.056 0.000 2.321 106 L HA 0.315 4.655 4.340 0.000 0.000 0.272 106 L C 0.132 176.960 176.870 -0.070 0.000 1.050 106 L CA -0.863 53.918 54.840 -0.098 0.000 0.893 106 L CB 0.714 42.699 42.059 -0.123 0.000 1.272 106 L HN 0.207 nan 8.230 nan 0.000 0.435 107 K N 0.895 121.259 120.400 -0.060 0.000 2.180 107 K HA 0.351 4.671 4.320 0.000 0.000 0.251 107 K C 0.630 177.204 176.600 -0.043 0.000 1.014 107 K CA -0.368 55.894 56.287 -0.042 0.000 0.913 107 K CB 0.567 33.048 32.500 -0.032 0.000 1.008 107 K HN 0.606 nan 8.250 nan 0.000 0.490 108 K N 0.262 120.643 120.400 -0.031 0.000 2.473 108 K HA 0.278 4.599 4.320 0.000 0.000 0.277 108 K C 1.413 177.996 176.600 -0.027 0.000 1.052 108 K CA 0.796 57.067 56.287 -0.027 0.000 1.114 108 K CB -1.268 31.221 32.500 -0.019 0.000 0.869 108 K HN 1.268 nan 8.250 nan 0.000 0.481 109 G N 1.290 110.073 108.800 -0.029 0.000 2.541 109 G HA2 -0.167 3.793 3.960 0.000 0.000 0.201 109 G HA3 -0.167 3.793 3.960 0.000 0.000 0.201 109 G C 0.754 175.636 174.900 -0.031 0.000 1.026 109 G CA 0.102 45.188 45.100 -0.024 0.000 0.687 109 G HN 1.133 nan 8.290 nan 0.000 0.492 110 T N 2.034 116.556 114.554 -0.054 0.000 2.930 110 T HA 0.404 4.754 4.350 0.000 0.000 0.306 110 T C -0.103 174.548 174.700 -0.081 0.000 1.045 110 T CA 0.609 62.658 62.100 -0.084 0.000 1.134 110 T CB 1.439 70.222 68.868 -0.142 0.000 0.961 110 T HN 0.277 nan 8.240 nan 0.000 0.545 111 D N 3.123 123.479 120.400 -0.073 0.000 2.498 111 D HA 0.106 4.746 4.640 0.000 0.000 0.229 111 D C 1.101 177.289 176.300 -0.187 0.000 1.188 111 D CA -0.296 53.660 54.000 -0.074 0.000 1.028 111 D CB -0.121 40.708 40.800 0.048 0.000 1.087 111 D HN 0.222 nan 8.370 nan 0.000 0.510 112 V N 3.147 122.976 119.914 -0.141 0.000 2.358 112 V HA -0.205 3.915 4.120 0.000 0.000 0.246 112 V C 2.486 178.498 176.094 -0.137 0.000 1.047 112 V CA 0.957 63.170 62.300 -0.145 0.000 1.035 112 V CB -0.334 31.436 31.823 -0.088 0.000 0.658 112 V HN 0.410 nan 8.190 nan 0.000 0.452 113 V N 1.078 120.933 119.914 -0.099 0.000 2.358 113 V HA -0.148 3.973 4.120 0.000 0.000 0.246 113 V C 2.657 178.679 176.094 -0.119 0.000 1.047 113 V CA 2.186 64.438 62.300 -0.081 0.000 1.035 113 V CB -1.335 30.459 31.823 -0.048 0.000 0.658 113 V HN 0.603 nan 8.190 nan 0.000 0.452 114 G N -0.190 108.530 108.800 -0.135 0.000 2.418 114 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 114 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 114 G C 1.596 176.271 174.900 -0.375 0.000 1.158 114 G CA 1.026 46.038 45.100 -0.147 0.000 0.771 114 G HN 0.478 nan 8.290 nan 0.000 0.545 115 I N 0.216 120.430 120.570 -0.594 0.000 2.208 115 I HA -0.240 3.930 4.170 0.000 0.000 0.245 115 I C 3.039 178.940 176.117 -0.360 0.000 1.097 115 I CA 1.273 62.196 61.300 -0.627 0.000 1.363 115 I CB -0.190 37.505 38.000 -0.509 0.000 1.051 115 I HN 0.248 nan 8.210 nan 0.000 0.413 116 Q N 0.283 119.946 119.800 -0.229 0.000 2.079 116 Q HA -0.253 4.088 4.340 0.000 0.000 0.200 116 Q C 2.189 178.102 176.000 -0.145 0.000 0.974 116 Q CA 1.429 57.159 55.803 -0.122 0.000 0.840 116 Q CB -0.065 28.660 28.738 -0.021 0.000 0.898 116 Q HN 0.270 nan 8.270 nan 0.000 0.430 117 K N 0.122 120.422 120.400 -0.168 0.000 2.057 117 K HA -0.116 4.204 4.320 0.000 0.000 0.207 117 K C 1.935 178.369 176.600 -0.277 0.000 1.049 117 K CA 1.800 57.992 56.287 -0.159 0.000 0.931 117 K CB -0.178 32.245 32.500 -0.129 0.000 0.714 117 K HN 0.059 nan 8.250 nan 0.000 0.440 118 T N 0.906 115.187 114.554 -0.454 0.000 2.821 118 T HA -0.049 4.301 4.350 0.000 0.000 0.267 118 T C 1.783 176.017 174.700 -0.776 0.000 1.046 118 T CA 1.470 63.081 62.100 -0.815 0.000 1.139 118 T CB -0.205 67.959 68.868 -1.173 0.000 0.871 118 T HN 0.151 nan 8.240 nan 0.000 0.454 119 I N 1.441 121.681 120.570 -0.549 0.000 2.163 119 I HA -0.212 3.958 4.170 0.000 0.000 0.243 119 I C 2.928 178.857 176.117 -0.314 0.000 1.085 119 I CA 1.205 62.260 61.300 -0.408 0.000 1.347 119 I CB -0.505 37.172 38.000 -0.538 0.000 1.044 119 I HN 0.199 nan 8.210 nan 0.000 0.408 120 A N 0.911 123.617 122.820 -0.190 0.000 1.865 120 A HA -0.244 4.076 4.320 0.000 0.000 0.217 120 A C 2.105 179.674 177.584 -0.026 0.000 1.191 120 A CA 2.132 54.164 52.037 -0.008 0.000 0.623 120 A CB -0.779 18.252 19.000 0.051 0.000 0.826 120 A HN 0.404 nan 8.150 nan 0.000 0.444 121 N N -0.957 117.698 118.700 -0.076 0.000 2.149 121 N HA -0.102 4.638 4.740 0.000 0.000 0.188 121 N C 1.188 176.812 175.510 0.190 0.000 1.019 121 N CA 1.354 54.429 53.050 0.043 0.000 0.857 121 N CB -0.415 38.095 38.487 0.038 0.000 0.997 121 N HN 0.454 nan 8.380 nan 0.000 0.426 122 F N -0.009 119.766 119.950 -0.291 0.000 2.619 122 F HA 0.158 4.685 4.527 0.001 0.000 0.293 122 F C 2.353 177.830 175.800 -0.538 0.000 1.119 122 F CA 0.167 57.883 58.000 -0.474 0.000 1.445 122 F CB -0.555 37.981 39.000 -0.773 0.000 1.119 122 F HN 0.018 nan 8.300 nan 0.000 0.573 123 S N -0.953 114.647 115.700 -0.166 0.000 2.502 123 S HA 0.221 4.691 4.470 0.000 0.000 0.228 123 S C 0.858 175.496 174.600 0.064 0.000 1.061 123 S CA -0.042 58.137 58.200 -0.036 0.000 0.935 123 S CB -0.413 62.804 63.200 0.028 0.000 0.809 123 S HN 0.066 nan 8.310 nan 0.000 0.510 124 L N 0.000 121.266 121.223 0.072 0.000 2.949 124 L HA 0.000 4.340 4.340 0.000 0.000 0.249 124 L CA 0.000 54.895 54.840 0.091 0.000 0.813 124 L CB 0.000 42.123 42.059 0.106 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502