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 3e56_1_A DATA FIRST_RESID 13 DATA SEQUENCE LEVGVYECEI HLKFRLIEEK SLLSDREQLL QVLLDALTEG SDDFLETLQA DATA SEQUENCE SVKAQEVSEF KASPQMRRQL MRLRN 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 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.878 176.870 0.013 0.000 0.000 13 L CA 0.000 54.845 54.840 0.008 0.000 0.000 13 L CB 0.000 42.062 42.059 0.004 0.000 0.000 14 E N 2.450 122.660 120.200 0.017 0.000 2.820 14 E HA 0.108 4.457 4.350 -0.002 0.000 0.251 14 E C -0.073 176.553 176.600 0.043 0.000 0.944 14 E CA 0.308 56.723 56.400 0.025 0.000 0.955 14 E CB 0.765 30.482 29.700 0.028 0.000 0.904 14 E HN 0.253 nan 8.360 nan 0.000 0.513 15 V N 1.524 121.464 119.914 0.044 0.000 2.881 15 V HA 0.941 5.060 4.120 -0.002 0.000 0.316 15 V C 0.381 176.523 176.094 0.080 0.000 1.070 15 V CA -0.319 62.027 62.300 0.076 0.000 0.976 15 V CB 1.964 33.817 31.823 0.050 0.000 1.038 15 V HN 0.611 nan 8.190 nan 0.000 0.446 16 G N 0.637 109.537 108.800 0.167 0.000 2.730 16 G HA2 0.643 4.602 3.960 -0.002 0.000 0.289 16 G HA3 0.643 4.602 3.960 -0.002 0.000 0.289 16 G C -1.451 173.435 174.900 -0.023 0.000 1.341 16 G CA -0.857 44.231 45.100 -0.020 0.000 0.932 16 G HN 0.971 nan 8.290 nan 0.000 0.481 17 V N 0.582 120.365 119.914 -0.217 0.000 2.370 17 V HA 0.441 4.560 4.120 -0.002 0.000 0.279 17 V C -1.174 174.742 176.094 -0.297 0.000 1.029 17 V CA -0.478 61.752 62.300 -0.116 0.000 0.870 17 V CB 0.486 32.252 31.823 -0.095 0.000 0.984 17 V HN 0.571 nan 8.190 nan 0.000 0.451 18 Y N 2.248 122.548 120.300 -0.001 0.000 2.364 18 Y HA 0.483 5.032 4.550 -0.001 0.000 0.340 18 Y C 0.306 176.209 175.900 0.006 0.000 0.975 18 Y CA -0.641 57.461 58.100 0.004 0.000 1.089 18 Y CB 1.862 40.323 38.460 0.002 0.000 1.192 18 Y HN 0.584 nan 8.280 nan 0.000 0.454 19 E N 2.496 122.770 120.200 0.122 0.000 2.200 19 E HA 0.552 4.901 4.350 -0.002 0.000 0.283 19 E C -1.420 175.240 176.600 0.101 0.000 1.015 19 E CA -0.300 56.152 56.400 0.086 0.000 0.819 19 E CB 0.606 30.335 29.700 0.048 0.000 1.081 19 E HN 0.634 nan 8.360 nan 0.000 0.397 20 C N 3.306 122.652 119.300 0.077 0.000 2.712 20 C HA 0.535 4.994 4.460 -0.002 0.000 0.308 20 C C -0.619 174.396 174.990 0.041 0.000 1.201 20 C CA -0.696 58.360 59.018 0.064 0.000 1.554 20 C CB 1.559 29.331 27.740 0.054 0.000 2.117 20 C HN 0.808 nan 8.230 nan 0.000 0.480 21 E N 1.493 121.715 120.200 0.038 0.000 2.278 21 E HA 0.666 5.015 4.350 -0.002 0.000 0.272 21 E C -1.720 174.905 176.600 0.041 0.000 0.890 21 E CA -0.288 56.131 56.400 0.031 0.000 0.770 21 E CB 1.242 30.961 29.700 0.032 0.000 1.212 21 E HN 0.635 nan 8.360 nan 0.000 0.415 22 I N 3.305 123.900 120.570 0.042 0.000 2.436 22 I HA 0.301 4.470 4.170 -0.002 0.000 0.289 22 I C -0.933 175.256 176.117 0.119 0.000 1.010 22 I CA -0.828 60.514 61.300 0.070 0.000 1.098 22 I CB 1.615 39.646 38.000 0.051 0.000 1.266 22 I HN 0.461 nan 8.210 nan 0.000 0.434 23 H N 7.396 126.491 119.070 0.043 0.000 2.906 23 H HA 0.626 5.181 4.556 -0.002 0.000 0.324 23 H C -1.683 173.689 175.328 0.074 0.000 0.973 23 H CA -0.561 55.520 56.048 0.055 0.000 1.321 23 H CB 1.204 30.991 29.762 0.042 0.000 1.535 23 H HN 0.429 nan 8.280 nan 0.000 0.518 24 L N 4.605 126.029 121.223 0.334 0.000 2.385 24 L HA 0.506 4.846 4.340 -0.002 0.000 0.273 24 L C -0.413 176.634 176.870 0.295 0.000 0.990 24 L CA -0.718 54.273 54.840 0.252 0.000 0.821 24 L CB 2.195 44.417 42.059 0.271 0.000 1.279 24 L HN 0.387 nan 8.230 nan 0.000 0.412 25 K N 3.877 124.396 120.400 0.198 0.000 2.324 25 K HA 0.793 5.112 4.320 -0.002 0.000 0.253 25 K C -1.348 175.390 176.600 0.230 0.000 0.932 25 K CA -0.601 55.755 56.287 0.115 0.000 0.799 25 K CB 2.388 34.877 32.500 -0.017 0.000 1.154 25 K HN 0.415 nan 8.250 nan 0.000 0.425 26 F N -1.534 118.420 119.950 0.007 0.000 2.719 26 F HA 0.538 5.064 4.527 -0.002 0.000 0.309 26 F C -1.172 174.638 175.800 0.016 0.000 1.138 26 F CA -1.287 56.720 58.000 0.012 0.000 0.943 26 F CB 1.183 40.194 39.000 0.019 0.000 1.304 26 F HN 0.198 nan 8.300 nan 0.000 0.445 27 R N 1.815 122.404 120.500 0.150 0.000 2.532 27 R HA 0.809 5.148 4.340 -0.002 0.000 0.295 27 R C -1.656 174.758 176.300 0.190 0.000 0.968 27 R CA -1.100 55.040 56.100 0.068 0.000 0.916 27 R CB 2.129 32.454 30.300 0.042 0.000 1.124 27 R HN 0.841 nan 8.270 nan 0.000 0.463 28 L N 3.996 125.307 121.223 0.146 0.000 2.464 28 L HA 0.489 4.828 4.340 -0.002 0.000 0.266 28 L C -1.036 175.924 176.870 0.150 0.000 0.965 28 L CA -0.823 54.144 54.840 0.212 0.000 0.833 28 L CB 2.160 44.385 42.059 0.277 0.000 1.296 28 L HN 0.610 nan 8.230 nan 0.000 0.405 29 I N 3.700 124.381 120.570 0.185 0.000 2.352 29 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 29 I C -0.268 176.001 176.117 0.254 0.000 1.036 29 I CA 0.209 61.618 61.300 0.182 0.000 1.336 29 I CB 1.303 39.378 38.000 0.125 0.000 1.407 29 I HN 0.502 nan 8.210 nan 0.000 0.497 30 E N 5.367 125.664 120.200 0.162 0.000 2.413 30 E HA 0.311 4.660 4.350 -0.002 0.000 0.277 30 E C -1.187 175.469 176.600 0.093 0.000 0.958 30 E CA -0.745 55.733 56.400 0.131 0.000 0.779 30 E CB 1.407 31.166 29.700 0.098 0.000 1.278 30 E HN 0.402 nan 8.360 nan 0.000 0.456 31 E N 2.518 122.761 120.200 0.073 0.000 2.417 31 E HA 0.014 4.363 4.350 -0.002 0.000 0.261 31 E C 0.553 177.176 176.600 0.039 0.000 1.000 31 E CA 0.172 56.602 56.400 0.051 0.000 0.919 31 E CB 0.720 30.442 29.700 0.036 0.000 0.955 31 E HN 0.370 nan 8.360 nan 0.000 0.455 32 K N 1.497 121.916 120.400 0.033 0.000 2.113 32 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 32 K C 2.102 178.714 176.600 0.020 0.000 1.047 32 K CA 1.734 58.036 56.287 0.024 0.000 0.928 32 K CB -0.179 32.333 32.500 0.020 0.000 0.716 32 K HN 0.489 nan 8.250 nan 0.000 0.446 33 S N 0.810 116.521 115.700 0.018 0.000 2.469 33 S HA -0.076 4.393 4.470 -0.002 0.000 0.238 33 S C 1.699 176.307 174.600 0.013 0.000 0.998 33 S CA 0.730 58.938 58.200 0.014 0.000 0.957 33 S CB -0.103 63.104 63.200 0.012 0.000 0.764 33 S HN 0.064 nan 8.310 nan 0.000 0.514 34 L N 0.294 121.526 121.223 0.016 0.000 2.558 34 L HA 0.438 4.777 4.340 -0.002 0.000 0.225 34 L C 1.518 178.400 176.870 0.019 0.000 1.128 34 L CA 0.892 55.742 54.840 0.016 0.000 0.868 34 L CB -0.476 41.592 42.059 0.016 0.000 1.006 34 L HN 0.369 nan 8.230 nan 0.000 0.454 35 L N -1.684 119.551 121.223 0.020 0.000 2.808 35 L HA 0.156 4.495 4.340 -0.002 0.000 0.246 35 L C 1.659 178.538 176.870 0.015 0.000 1.153 35 L CA 0.265 55.117 54.840 0.021 0.000 0.956 35 L CB 0.065 42.138 42.059 0.023 0.000 1.270 35 L HN 0.206 nan 8.230 nan 0.000 0.528 36 S N -2.847 112.861 115.700 0.012 0.000 2.575 36 S HA 0.048 4.517 4.470 -0.002 0.000 0.215 36 S C 0.449 175.055 174.600 0.008 0.000 0.966 36 S CA -0.361 57.844 58.200 0.009 0.000 0.911 36 S CB -0.026 63.179 63.200 0.008 0.000 0.780 36 S HN 0.234 nan 8.310 nan 0.000 0.514 37 D N 1.551 121.956 120.400 0.009 0.000 2.414 37 D HA 0.281 4.920 4.640 -0.002 0.000 0.232 37 D C 0.890 177.196 176.300 0.010 0.000 1.070 37 D CA -0.570 53.435 54.000 0.008 0.000 0.839 37 D CB 1.367 42.172 40.800 0.008 0.000 1.079 37 D HN 0.125 nan 8.370 nan 0.000 0.521 38 R N 2.765 123.270 120.500 0.008 0.000 2.105 38 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 38 R C 0.812 177.118 176.300 0.010 0.000 1.135 38 R CA 1.575 57.680 56.100 0.009 0.000 0.967 38 R CB 0.341 30.645 30.300 0.007 0.000 0.861 38 R HN 0.320 nan 8.270 nan 0.000 0.442 39 E N 0.053 120.258 120.200 0.009 0.000 2.274 39 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 39 E C 1.437 178.043 176.600 0.010 0.000 0.996 39 E CA 1.016 57.421 56.400 0.008 0.000 0.840 39 E CB 0.226 29.930 29.700 0.006 0.000 0.772 39 E HN 0.459 nan 8.360 nan 0.000 0.491 40 Q N -0.606 119.201 119.800 0.011 0.000 2.282 40 Q HA 0.133 4.472 4.340 -0.002 0.000 0.206 40 Q C 1.582 177.593 176.000 0.018 0.000 0.878 40 Q CA -0.176 55.634 55.803 0.012 0.000 0.944 40 Q CB 0.318 29.062 28.738 0.009 0.000 1.100 40 Q HN 0.180 nan 8.270 nan 0.000 0.509 41 L N 1.093 122.329 121.223 0.021 0.000 1.989 41 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 41 L C 1.987 178.883 176.870 0.043 0.000 1.071 41 L CA 1.604 56.462 54.840 0.030 0.000 0.749 41 L CB -0.608 41.467 42.059 0.026 0.000 0.890 41 L HN 0.248 nan 8.230 nan 0.000 0.431 42 L N -0.545 120.702 121.223 0.040 0.000 2.046 42 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 42 L C 2.530 179.427 176.870 0.044 0.000 1.077 42 L CA 2.066 56.937 54.840 0.051 0.000 0.747 42 L CB -1.002 41.081 42.059 0.040 0.000 0.896 42 L HN 0.500 nan 8.230 nan 0.000 0.432 43 Q N -0.786 119.030 119.800 0.028 0.000 2.124 43 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 43 Q C 2.101 178.112 176.000 0.017 0.000 0.977 43 Q CA 2.164 57.977 55.803 0.017 0.000 0.850 43 Q CB -0.497 28.245 28.738 0.008 0.000 0.901 43 Q HN 0.433 nan 8.270 nan 0.000 0.429 44 V N 0.284 120.214 119.914 0.026 0.000 2.343 44 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 44 V C 2.222 178.344 176.094 0.047 0.000 1.051 44 V CA 1.703 64.019 62.300 0.027 0.000 1.036 44 V CB -0.551 31.291 31.823 0.031 0.000 0.654 44 V HN 0.378 nan 8.190 nan 0.000 0.451 45 L N -0.881 120.392 121.223 0.084 0.000 2.056 45 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 45 L C 2.413 179.310 176.870 0.044 0.000 1.078 45 L CA 1.401 56.328 54.840 0.145 0.000 0.749 45 L CB -0.601 41.620 42.059 0.269 0.000 0.901 45 L HN 0.290 nan 8.230 nan 0.000 0.433 46 L N -0.316 120.919 121.223 0.020 0.000 2.079 46 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 46 L C 2.215 179.056 176.870 -0.048 0.000 1.081 46 L CA 1.081 55.905 54.840 -0.028 0.000 0.752 46 L CB -0.668 41.384 42.059 -0.012 0.000 0.896 46 L HN 0.288 nan 8.230 nan 0.000 0.433 47 D N 0.200 120.582 120.400 -0.031 0.000 2.117 47 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 47 D C 2.245 178.508 176.300 -0.061 0.000 0.982 47 D CA 1.476 55.450 54.000 -0.043 0.000 0.828 47 D CB -0.014 40.764 40.800 -0.035 0.000 0.967 47 D HN 0.299 nan 8.370 nan 0.000 0.464 48 A N 0.576 123.364 122.820 -0.052 0.000 1.898 48 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 48 A C 2.370 179.890 177.584 -0.107 0.000 1.181 48 A CA 0.786 52.787 52.037 -0.060 0.000 0.620 48 A CB -0.769 18.236 19.000 0.008 0.000 0.819 48 A HN 0.196 nan 8.150 nan 0.000 0.442 49 L N -0.701 120.416 121.223 -0.178 0.000 2.042 49 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 49 L C 2.787 179.571 176.870 -0.143 0.000 1.076 49 L CA 1.822 56.517 54.840 -0.243 0.000 0.749 49 L CB -0.896 40.975 42.059 -0.313 0.000 0.893 49 L HN 0.346 nan 8.230 nan 0.000 0.432 50 T N -1.157 113.334 114.554 -0.104 0.000 2.737 50 T HA -0.209 4.140 4.350 -0.002 0.000 0.265 50 T C 1.768 176.428 174.700 -0.066 0.000 1.038 50 T CA 1.516 63.571 62.100 -0.075 0.000 1.144 50 T CB -0.073 68.758 68.868 -0.061 0.000 0.866 50 T HN 0.265 nan 8.240 nan 0.000 0.434 51 E N 1.067 121.225 120.200 -0.069 0.000 2.085 51 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 51 E C 1.456 178.031 176.600 -0.043 0.000 0.994 51 E CA 1.208 57.572 56.400 -0.061 0.000 0.801 51 E CB -0.809 28.840 29.700 -0.085 0.000 0.743 51 E HN 0.479 nan 8.360 nan 0.000 0.453 52 G N 0.587 109.359 108.800 -0.047 0.000 2.323 52 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.292 52 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.292 52 G C 0.060 174.969 174.900 0.014 0.000 1.040 52 G CA 0.654 45.737 45.100 -0.029 0.000 0.942 52 G HN 0.450 nan 8.290 nan 0.000 0.506 53 S N -0.517 115.215 115.700 0.053 0.000 2.474 53 S HA 0.398 4.867 4.470 -0.002 0.000 0.276 53 S C 1.355 176.040 174.600 0.142 0.000 1.227 53 S CA -0.075 58.195 58.200 0.118 0.000 1.050 53 S CB 0.612 63.932 63.200 0.200 0.000 0.939 53 S HN 0.240 nan 8.310 nan 0.000 0.490 54 D N 3.414 123.868 120.400 0.090 0.000 2.351 54 D HA -0.066 4.574 4.640 -0.002 0.000 0.216 54 D C 0.904 177.227 176.300 0.039 0.000 0.968 54 D CA 0.807 54.842 54.000 0.059 0.000 0.899 54 D CB 0.053 40.872 40.800 0.032 0.000 0.907 54 D HN 0.626 nan 8.370 nan 0.000 0.514 55 D N -0.906 119.528 120.400 0.057 0.000 2.277 55 D HA -0.043 4.596 4.640 -0.002 0.000 0.208 55 D C 1.294 177.403 176.300 -0.317 0.000 0.962 55 D CA 0.540 54.474 54.000 -0.111 0.000 0.865 55 D CB 0.048 40.785 40.800 -0.105 0.000 0.939 55 D HN 0.315 nan 8.370 nan 0.000 0.510 56 F N -0.523 119.438 119.950 0.019 0.000 2.740 56 F HA 0.242 4.768 4.527 -0.002 0.000 0.304 56 F C 0.507 176.336 175.800 0.048 0.000 1.098 56 F CA -0.445 57.573 58.000 0.029 0.000 1.258 56 F CB 0.913 39.929 39.000 0.026 0.000 1.061 56 F HN -0.200 nan 8.300 nan 0.000 0.598 57 L N 0.380 121.725 121.223 0.204 0.000 2.408 57 L HA 0.498 4.837 4.340 -0.002 0.000 0.268 57 L C -0.883 176.056 176.870 0.114 0.000 0.986 57 L CA -0.351 54.589 54.840 0.166 0.000 0.820 57 L CB 1.913 44.042 42.059 0.117 0.000 1.303 57 L HN -0.013 nan 8.230 nan 0.000 0.411 58 E N 2.692 122.973 120.200 0.135 0.000 2.216 58 E HA 0.381 4.730 4.350 -0.002 0.000 0.260 58 E C -1.273 175.412 176.600 0.141 0.000 0.880 58 E CA -0.563 55.898 56.400 0.101 0.000 0.765 58 E CB 1.367 31.111 29.700 0.074 0.000 1.174 58 E HN 0.700 nan 8.360 nan 0.000 0.417 59 T N 5.428 120.040 114.554 0.097 0.000 2.761 59 T HA 0.187 4.536 4.350 -0.002 0.000 0.296 59 T C 1.217 175.971 174.700 0.089 0.000 0.934 59 T CA -0.086 62.082 62.100 0.113 0.000 1.091 59 T CB 0.602 69.495 68.868 0.042 0.000 0.896 59 T HN 0.501 nan 8.240 nan 0.000 0.515 60 L N 2.165 123.452 121.223 0.107 0.000 2.200 60 L HA 0.261 4.600 4.340 -0.002 0.000 0.200 60 L C 1.091 177.978 176.870 0.028 0.000 1.072 60 L CA 0.672 55.544 54.840 0.053 0.000 0.787 60 L CB 0.104 42.186 42.059 0.039 0.000 0.957 60 L HN 0.518 nan 8.230 nan 0.000 0.459 61 Q N -0.739 119.079 119.800 0.029 0.000 2.345 61 Q HA 0.713 5.052 4.340 -0.002 0.000 0.275 61 Q C -1.447 174.557 176.000 0.007 0.000 1.063 61 Q CA -0.463 55.334 55.803 -0.010 0.000 0.819 61 Q CB 3.089 31.785 28.738 -0.071 0.000 1.356 61 Q HN 0.176 nan 8.270 nan 0.000 0.418 62 A N 1.350 124.170 122.820 0.001 0.000 2.408 62 A HA 0.731 5.050 4.320 -0.002 0.000 0.295 62 A C -1.280 176.316 177.584 0.021 0.000 1.040 62 A CA -0.534 51.515 52.037 0.020 0.000 0.707 62 A CB 1.968 20.978 19.000 0.017 0.000 1.235 62 A HN 0.412 nan 8.150 nan 0.000 0.418 63 S N 1.748 117.478 115.700 0.050 0.000 2.672 63 S HA 0.644 5.113 4.470 -0.002 0.000 0.291 63 S C -1.398 173.244 174.600 0.070 0.000 1.145 63 S CA -0.366 57.870 58.200 0.060 0.000 1.013 63 S CB 0.997 64.247 63.200 0.083 0.000 1.017 63 S HN 1.102 nan 8.310 nan 0.000 0.487 64 V N 5.976 125.916 119.914 0.045 0.000 2.443 64 V HA 0.548 4.667 4.120 -0.002 0.000 0.293 64 V C -0.547 175.566 176.094 0.032 0.000 1.021 64 V CA -0.672 61.649 62.300 0.035 0.000 0.848 64 V CB 1.591 33.424 31.823 0.016 0.000 0.998 64 V HN 0.830 nan 8.190 nan 0.000 0.424 65 K N 3.146 123.568 120.400 0.038 0.000 2.324 65 K HA 0.909 5.228 4.320 -0.002 0.000 0.253 65 K C -0.729 175.899 176.600 0.047 0.000 0.932 65 K CA -0.603 55.709 56.287 0.042 0.000 0.799 65 K CB 2.689 35.217 32.500 0.047 0.000 1.154 65 K HN 0.776 nan 8.250 nan 0.000 0.425 66 A N 2.672 125.528 122.820 0.061 0.000 2.476 66 A HA 0.365 4.684 4.320 -0.002 0.000 0.280 66 A C -1.536 176.161 177.584 0.188 0.000 1.081 66 A CA -0.535 51.565 52.037 0.104 0.000 0.753 66 A CB 1.400 20.411 19.000 0.019 0.000 1.248 66 A HN 0.644 nan 8.150 nan 0.000 0.424 67 Q N 1.756 121.685 119.800 0.215 0.000 2.321 67 Q HA 0.463 4.802 4.340 -0.002 0.000 0.270 67 Q C -0.540 175.510 176.000 0.083 0.000 1.032 67 Q CA -0.375 55.523 55.803 0.159 0.000 0.784 67 Q CB 1.456 30.239 28.738 0.076 0.000 1.264 67 Q HN 0.755 nan 8.270 nan 0.000 0.448 68 E N 2.406 122.564 120.200 -0.071 0.000 2.384 68 E HA 0.309 4.658 4.350 -0.002 0.000 0.266 68 E C -0.753 175.721 176.600 -0.211 0.000 1.012 68 E CA -0.230 55.900 56.400 -0.450 0.000 0.901 68 E CB 0.728 30.138 29.700 -0.483 0.000 0.967 68 E HN 0.501 nan 8.360 nan 0.000 0.435 69 V N 0.775 120.561 119.914 -0.215 0.000 3.126 69 V HA 0.530 4.649 4.120 -0.002 0.000 0.314 69 V C -0.111 175.938 176.094 -0.074 0.000 1.138 69 V CA -0.891 61.355 62.300 -0.090 0.000 1.034 69 V CB 1.466 33.267 31.823 -0.037 0.000 1.075 69 V HN 0.693 nan 8.190 nan 0.000 0.442 70 S N 0.411 116.120 115.700 0.015 0.000 2.562 70 S HA 0.121 4.590 4.470 -0.002 0.000 0.281 70 S C 0.971 175.588 174.600 0.029 0.000 1.333 70 S CA 0.637 58.888 58.200 0.086 0.000 1.052 70 S CB 0.675 64.043 63.200 0.280 0.000 0.884 70 S HN 1.202 nan 8.310 nan 0.000 0.506 71 E N 2.855 122.981 120.200 -0.123 0.000 2.338 71 E HA -0.127 4.222 4.350 -0.002 0.000 0.197 71 E C 0.918 177.386 176.600 -0.220 0.000 1.007 71 E CA 0.985 57.255 56.400 -0.216 0.000 0.849 71 E CB -0.582 28.925 29.700 -0.322 0.000 0.774 71 E HN 0.790 nan 8.360 nan 0.000 0.506 72 F N 1.946 121.882 119.950 -0.024 0.000 2.269 72 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 72 F C 2.060 177.851 175.800 -0.015 0.000 1.082 72 F CA 1.073 59.063 58.000 -0.017 0.000 1.360 72 F CB -0.165 38.826 39.000 -0.016 0.000 1.041 72 F HN -0.069 nan 8.300 nan 0.000 0.512 73 K N 0.474 120.963 120.400 0.148 0.000 2.288 73 K HA 0.112 4.431 4.320 -0.002 0.000 0.201 73 K C 1.137 177.760 176.600 0.038 0.000 1.048 73 K CA 0.413 56.747 56.287 0.079 0.000 0.956 73 K CB -0.250 32.285 32.500 0.058 0.000 0.746 73 K HN 0.172 nan 8.250 nan 0.000 0.461 74 A N 1.961 124.788 122.820 0.011 0.000 2.466 74 A HA 0.114 4.433 4.320 -0.002 0.000 0.238 74 A C 0.467 178.053 177.584 0.005 0.000 1.074 74 A CA -0.193 51.842 52.037 -0.003 0.000 0.774 74 A CB 0.184 19.166 19.000 -0.029 0.000 1.015 74 A HN 0.325 nan 8.150 nan 0.000 0.498 75 S N 2.012 117.715 115.700 0.005 0.000 2.573 75 S HA 0.199 4.668 4.470 -0.002 0.000 0.277 75 S C -1.767 172.833 174.600 -0.000 0.000 1.346 75 S CA -0.360 57.844 58.200 0.006 0.000 1.034 75 S CB 0.186 63.390 63.200 0.006 0.000 0.879 75 S HN 0.475 nan 8.310 nan 0.000 0.528 76 P HA -0.204 nan 4.420 nan 0.000 0.216 76 P C 1.717 179.013 177.300 -0.006 0.000 1.157 76 P CA 1.589 64.689 63.100 -0.001 0.000 0.880 76 P CB -0.021 31.681 31.700 0.003 0.000 0.791 77 Q N -1.224 118.574 119.800 -0.004 0.000 2.096 77 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 77 Q C 2.106 178.101 176.000 -0.008 0.000 0.982 77 Q CA 1.774 57.575 55.803 -0.005 0.000 0.850 77 Q CB -0.409 28.328 28.738 -0.002 0.000 0.901 77 Q HN 0.196 nan 8.270 nan 0.000 0.422 78 M N -0.584 119.011 119.600 -0.008 0.000 2.175 78 M HA -0.149 4.330 4.480 -0.002 0.000 0.264 78 M C 2.105 178.390 176.300 -0.026 0.000 1.063 78 M CA 1.381 56.674 55.300 -0.012 0.000 1.119 78 M CB -0.098 32.499 32.600 -0.006 0.000 1.377 78 M HN 0.118 nan 8.290 nan 0.000 0.415 79 R N -0.052 120.427 120.500 -0.034 0.000 2.096 79 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 79 R C 2.226 178.498 176.300 -0.047 0.000 1.127 79 R CA 1.220 57.286 56.100 -0.057 0.000 0.968 79 R CB -0.358 29.904 30.300 -0.063 0.000 0.861 79 R HN 0.420 nan 8.270 nan 0.000 0.440 80 R N 0.405 120.886 120.500 -0.030 0.000 2.081 80 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 80 R C 2.363 178.650 176.300 -0.022 0.000 1.131 80 R CA 1.437 57.523 56.100 -0.024 0.000 0.960 80 R CB -0.236 30.055 30.300 -0.015 0.000 0.856 80 R HN 0.078 nan 8.270 nan 0.000 0.436 81 Q N 0.818 120.606 119.800 -0.019 0.000 2.124 81 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 81 Q C 1.828 177.816 176.000 -0.020 0.000 0.977 81 Q CA 1.345 57.139 55.803 -0.015 0.000 0.850 81 Q CB -0.247 28.485 28.738 -0.010 0.000 0.901 81 Q HN 0.164 nan 8.270 nan 0.000 0.429 82 L N -0.326 120.879 121.223 -0.030 0.000 2.042 82 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 82 L C 2.158 179.004 176.870 -0.039 0.000 1.076 82 L CA 1.846 56.663 54.840 -0.038 0.000 0.749 82 L CB -0.608 41.414 42.059 -0.062 0.000 0.893 82 L HN 0.379 nan 8.230 nan 0.000 0.432 83 M N -1.695 117.880 119.600 -0.041 0.000 2.117 83 M HA -0.244 4.235 4.480 -0.002 0.000 0.262 83 M C 2.415 178.700 176.300 -0.024 0.000 1.065 83 M CA 1.517 56.796 55.300 -0.035 0.000 1.114 83 M CB -0.422 32.158 32.600 -0.034 0.000 1.361 83 M HN 0.170 nan 8.290 nan 0.000 0.408 84 R N 0.848 121.336 120.500 -0.020 0.000 2.081 84 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 84 R C 1.986 178.279 176.300 -0.012 0.000 1.131 84 R CA 1.400 57.491 56.100 -0.014 0.000 0.960 84 R CB -0.221 30.072 30.300 -0.012 0.000 0.856 84 R HN 0.354 nan 8.270 nan 0.000 0.436 85 L N -0.370 120.846 121.223 -0.013 0.000 2.109 85 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 85 L C 2.351 179.215 176.870 -0.010 0.000 1.086 85 L CA 1.162 55.996 54.840 -0.009 0.000 0.760 85 L CB -0.217 41.838 42.059 -0.006 0.000 0.910 85 L HN 0.123 nan 8.230 nan 0.000 0.437 86 R N -0.414 120.077 120.500 -0.016 0.000 2.275 86 R HA 0.067 4.406 4.340 -0.002 0.000 0.199 86 R C 0.207 176.499 176.300 -0.013 0.000 0.989 86 R CA 0.204 56.294 56.100 -0.016 0.000 1.016 86 R CB -0.007 30.279 30.300 -0.024 0.000 0.918 86 R HN 0.423 nan 8.270 nan 0.000 0.473 87 N N 0.000 118.692 118.700 -0.013 0.000 1.763 87 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 87 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 87 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667