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 3poa_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSVTLQLDDG SGRTYQLREG SNIIGRGQDA QFRLPDTGVS RRHLEIRWDG DATA SEQUENCE QVALLADLNS TNGTTVNNAP VQEWQLADGD VIRLGHSEII VRMHPL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.851 174.700 0.252 0.000 1.109 4 T CA 0.000 62.243 62.100 0.239 0.000 1.349 4 T CB 0.000 69.082 68.868 0.356 0.000 0.612 5 S N 1.344 117.097 115.700 0.089 0.000 2.501 5 S HA 0.877 5.347 4.470 -0.001 0.000 0.301 5 S C -0.679 173.773 174.600 -0.248 0.000 1.096 5 S CA -0.665 57.512 58.200 -0.038 0.000 1.063 5 S CB 1.446 64.638 63.200 -0.014 0.000 1.042 5 S HN 0.589 nan 8.310 nan 0.000 0.494 6 V N 2.839 122.460 119.914 -0.488 0.000 2.487 6 V HA 0.605 4.725 4.120 -0.001 0.000 0.298 6 V C -0.249 175.581 176.094 -0.441 0.000 1.028 6 V CA -0.455 61.495 62.300 -0.583 0.000 0.860 6 V CB 1.668 32.907 31.823 -0.975 0.000 0.991 6 V HN 1.060 nan 8.190 nan 0.000 0.427 7 T N 5.828 120.193 114.554 -0.314 0.000 2.861 7 T HA 0.628 4.978 4.350 -0.001 0.000 0.287 7 T C -0.451 174.134 174.700 -0.191 0.000 1.003 7 T CA -0.455 61.489 62.100 -0.260 0.000 0.977 7 T CB 1.380 70.143 68.868 -0.175 0.000 0.996 7 T HN 0.375 nan 8.240 nan 0.000 0.448 8 L N 3.022 124.139 121.223 -0.176 0.000 2.292 8 L HA 0.515 4.854 4.340 -0.001 0.000 0.284 8 L C 0.334 177.177 176.870 -0.044 0.000 1.065 8 L CA -0.593 54.205 54.840 -0.070 0.000 0.806 8 L CB 1.077 43.138 42.059 0.002 0.000 1.175 8 L HN 0.549 nan 8.230 nan 0.000 0.431 9 Q N 3.381 123.205 119.800 0.040 0.000 2.357 9 Q HA 0.325 4.665 4.340 -0.001 0.000 0.266 9 Q C -1.161 174.922 176.000 0.137 0.000 1.021 9 Q CA -0.959 54.887 55.803 0.072 0.000 0.784 9 Q CB 1.757 30.518 28.738 0.038 0.000 1.243 9 Q HN 0.497 nan 8.270 nan 0.000 0.465 10 L N 4.223 125.580 121.223 0.223 0.000 2.433 10 L HA 0.140 4.480 4.340 -0.001 0.000 0.275 10 L C -0.254 176.670 176.870 0.090 0.000 1.128 10 L CA 0.793 55.739 54.840 0.176 0.000 0.875 10 L CB 0.863 43.042 42.059 0.200 0.000 1.171 10 L HN 0.640 nan 8.230 nan 0.000 0.463 11 D N 2.253 122.686 120.400 0.055 0.000 3.168 11 D HA 0.096 4.736 4.640 -0.001 0.000 0.255 11 D C 0.211 176.523 176.300 0.021 0.000 1.314 11 D CA 0.065 54.086 54.000 0.035 0.000 0.900 11 D CB 0.095 40.911 40.800 0.027 0.000 1.072 11 D HN 0.636 nan 8.370 nan 0.000 0.487 12 D N -0.849 119.564 120.400 0.021 0.000 2.431 12 D HA 0.171 4.810 4.640 -0.001 0.000 0.213 12 D C 1.503 177.808 176.300 0.009 0.000 1.130 12 D CA 0.286 54.291 54.000 0.008 0.000 0.834 12 D CB 0.088 40.887 40.800 -0.002 0.000 0.985 12 D HN 0.273 nan 8.370 nan 0.000 0.504 13 G N 0.947 109.757 108.800 0.016 0.000 2.268 13 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.240 13 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.240 13 G C 1.307 176.218 174.900 0.019 0.000 1.010 13 G CA 0.809 45.918 45.100 0.014 0.000 0.618 13 G HN 0.685 nan 8.290 nan 0.000 0.516 14 S N 0.478 116.193 115.700 0.024 0.000 2.447 14 S HA 0.312 4.781 4.470 -0.001 0.000 0.233 14 S C 2.576 177.202 174.600 0.042 0.000 1.006 14 S CA 1.750 59.969 58.200 0.031 0.000 0.957 14 S CB -0.373 62.847 63.200 0.033 0.000 0.773 14 S HN 2.498 nan 8.310 nan 0.000 0.507 15 G N 1.340 110.170 108.800 0.049 0.000 2.168 15 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 15 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 15 G C 0.143 175.088 174.900 0.075 0.000 0.977 15 G CA 0.214 45.344 45.100 0.051 0.000 0.659 15 G HN 0.637 nan 8.290 nan 0.000 0.533 16 R N 1.095 121.663 120.500 0.113 0.000 2.537 16 R HA 0.462 4.801 4.340 -0.001 0.000 0.280 16 R C 0.753 177.180 176.300 0.211 0.000 1.058 16 R CA 1.108 57.320 56.100 0.186 0.000 1.057 16 R CB 0.408 30.864 30.300 0.259 0.000 0.973 16 R HN 0.471 nan 8.270 nan 0.000 0.438 17 T N -0.627 113.990 114.554 0.105 0.000 2.896 17 T HA 0.436 4.786 4.350 -0.001 0.000 0.297 17 T C -1.409 173.106 174.700 -0.308 0.000 1.108 17 T CA -0.850 61.206 62.100 -0.074 0.000 1.004 17 T CB 1.582 70.411 68.868 -0.065 0.000 1.159 17 T HN 0.565 nan 8.240 nan 0.000 0.499 18 Y N 0.754 120.631 120.300 -0.704 0.000 2.361 18 Y HA 0.510 5.059 4.550 -0.001 0.000 0.328 18 Y C -0.566 175.082 175.900 -0.420 0.000 1.044 18 Y CA -0.821 56.847 58.100 -0.720 0.000 1.085 18 Y CB 2.015 39.657 38.460 -1.363 0.000 1.194 18 Y HN 0.990 nan 8.280 nan 0.000 0.438 19 Q N 6.387 125.658 119.800 -0.881 0.000 2.279 19 Q HA 0.448 4.788 4.340 -0.001 0.000 0.256 19 Q C -1.042 174.322 176.000 -1.060 0.000 0.937 19 Q CA -0.602 54.758 55.803 -0.740 0.000 0.933 19 Q CB 0.815 29.295 28.738 -0.430 0.000 1.189 19 Q HN 0.853 nan 8.270 nan 0.000 0.417 20 L N 4.258 125.058 121.223 -0.705 0.000 2.453 20 L HA 0.192 4.531 4.340 -0.001 0.000 0.272 20 L C 0.490 177.223 176.870 -0.228 0.000 1.182 20 L CA 0.290 54.860 54.840 -0.450 0.000 0.858 20 L CB 0.323 42.124 42.059 -0.431 0.000 1.120 20 L HN 0.650 nan 8.230 nan 0.000 0.474 21 R N 1.966 122.462 120.500 -0.007 0.000 2.573 21 R HA 0.316 4.655 4.340 -0.001 0.000 0.272 21 R C -0.404 176.075 176.300 0.300 0.000 1.009 21 R CA -0.851 55.327 56.100 0.130 0.000 1.059 21 R CB 1.011 31.384 30.300 0.121 0.000 1.112 21 R HN 0.543 nan 8.270 nan 0.000 0.517 22 E N 0.537 120.905 120.200 0.279 0.000 2.398 22 E HA 0.205 4.555 4.350 -0.001 0.000 0.263 22 E C 0.549 177.225 176.600 0.127 0.000 1.046 22 E CA 0.598 57.108 56.400 0.184 0.000 0.908 22 E CB 0.721 30.432 29.700 0.018 0.000 0.963 22 E HN 0.768 nan 8.360 nan 0.000 0.431 23 G N 2.017 110.876 108.800 0.098 0.000 2.499 23 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.232 23 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.232 23 G C -0.226 174.751 174.900 0.128 0.000 1.251 23 G CA -0.205 44.947 45.100 0.088 0.000 0.917 23 G HN 0.546 nan 8.290 nan 0.000 0.580 24 S N 0.977 116.741 115.700 0.107 0.000 2.523 24 S HA 0.539 5.009 4.470 -0.001 0.000 0.275 24 S C -0.005 174.676 174.600 0.134 0.000 1.281 24 S CA -0.359 57.907 58.200 0.110 0.000 1.050 24 S CB -0.103 63.144 63.200 0.078 0.000 0.937 24 S HN 0.602 nan 8.310 nan 0.000 0.492 25 N N 5.216 124.004 118.700 0.148 0.000 2.483 25 N HA 0.307 5.046 4.740 -0.001 0.000 0.267 25 N C -1.129 174.439 175.510 0.097 0.000 0.998 25 N CA -0.546 52.601 53.050 0.161 0.000 0.918 25 N CB 1.226 39.872 38.487 0.265 0.000 1.215 25 N HN 0.478 nan 8.380 nan 0.000 0.500 26 I N 3.399 123.998 120.570 0.048 0.000 2.342 26 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 26 I C 0.217 176.333 176.117 -0.001 0.000 1.010 26 I CA -0.519 60.800 61.300 0.032 0.000 1.308 26 I CB 0.700 38.715 38.000 0.025 0.000 1.400 26 I HN 0.297 nan 8.210 nan 0.000 0.488 27 I N 5.133 125.721 120.570 0.030 0.000 2.404 27 I HA 0.815 4.984 4.170 -0.001 0.000 0.293 27 I C 0.559 176.681 176.117 0.009 0.000 0.992 27 I CA 0.153 61.460 61.300 0.012 0.000 1.149 27 I CB 1.846 39.881 38.000 0.058 0.000 1.315 27 I HN 0.759 nan 8.210 nan 0.000 0.446 28 G N 4.247 113.017 108.800 -0.050 0.000 2.320 28 G HA2 0.222 4.182 3.960 -0.001 0.000 0.296 28 G HA3 0.222 4.182 3.960 -0.001 0.000 0.296 28 G C -0.295 174.562 174.900 -0.072 0.000 1.306 28 G CA -0.790 44.296 45.100 -0.024 0.000 0.836 28 G HN 0.475 nan 8.290 nan 0.000 0.517 29 R N -0.480 119.994 120.500 -0.042 0.000 2.246 29 R HA 0.252 4.592 4.340 -0.001 0.000 0.199 29 R C 1.442 177.720 176.300 -0.037 0.000 0.984 29 R CA 0.894 56.962 56.100 -0.053 0.000 1.015 29 R CB -0.316 29.963 30.300 -0.035 0.000 0.930 29 R HN 0.758 nan 8.270 nan 0.000 0.475 30 G N 0.682 109.468 108.800 -0.023 0.000 2.544 30 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.242 30 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.242 30 G C 0.461 175.350 174.900 -0.018 0.000 1.247 30 G CA -0.366 44.725 45.100 -0.015 0.000 0.840 30 G HN 0.496 nan 8.290 nan 0.000 0.578 31 Q N 0.279 120.072 119.800 -0.011 0.000 2.226 31 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 31 Q C 0.627 176.625 176.000 -0.003 0.000 0.975 31 Q CA 1.599 57.398 55.803 -0.007 0.000 0.866 31 Q CB 0.045 28.781 28.738 -0.002 0.000 0.915 31 Q HN 0.491 nan 8.270 nan 0.000 0.440 32 D N 1.251 121.650 120.400 -0.001 0.000 2.355 32 D HA 0.160 4.799 4.640 -0.001 0.000 0.218 32 D C 0.256 176.556 176.300 0.000 0.000 1.004 32 D CA 0.627 54.629 54.000 0.004 0.000 0.880 32 D CB 0.056 40.861 40.800 0.007 0.000 0.911 32 D HN 0.405 nan 8.370 nan 0.000 0.528 33 A N 0.667 123.480 122.820 -0.011 0.000 2.483 33 A HA 0.009 4.329 4.320 -0.001 0.000 0.238 33 A C 1.221 178.779 177.584 -0.043 0.000 1.070 33 A CA -0.013 52.008 52.037 -0.026 0.000 0.770 33 A CB 0.521 19.496 19.000 -0.041 0.000 1.008 33 A HN -0.110 nan 8.150 nan 0.000 0.497 34 Q N -0.065 119.685 119.800 -0.084 0.000 2.230 34 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 34 Q C -0.425 175.378 176.000 -0.329 0.000 0.963 34 Q CA 1.225 56.923 55.803 -0.176 0.000 0.866 34 Q CB 0.084 28.702 28.738 -0.200 0.000 0.931 34 Q HN 0.606 nan 8.270 nan 0.000 0.452 35 F N 0.661 120.309 119.950 -0.503 0.000 2.553 35 F HA 0.432 4.958 4.527 -0.001 0.000 0.335 35 F C -0.968 174.709 175.800 -0.205 0.000 1.148 35 F CA -1.288 56.455 58.000 -0.429 0.000 0.963 35 F CB 0.874 39.544 39.000 -0.551 0.000 1.217 35 F HN -0.294 nan 8.300 nan 0.000 0.441 36 R N 6.508 126.890 120.500 -0.196 0.000 2.229 36 R HA 0.628 4.967 4.340 -0.001 0.000 0.328 36 R C -1.162 174.919 176.300 -0.366 0.000 1.009 36 R CA -0.642 55.323 56.100 -0.224 0.000 0.864 36 R CB 1.415 31.654 30.300 -0.101 0.000 1.085 36 R HN 0.550 nan 8.270 nan 0.000 0.453 37 L N 5.214 126.243 121.223 -0.324 0.000 2.305 37 L HA 0.377 4.717 4.340 -0.001 0.000 0.284 37 L C -1.516 175.257 176.870 -0.162 0.000 1.013 37 L CA -1.989 52.676 54.840 -0.292 0.000 0.819 37 L CB 2.018 43.888 42.059 -0.314 0.000 1.227 37 L HN 0.429 nan 8.230 nan 0.000 0.417 38 P HA -0.091 nan 4.420 nan 0.000 0.236 38 P C 0.247 177.521 177.300 -0.043 0.000 1.177 38 P CA 0.154 63.214 63.100 -0.068 0.000 0.773 38 P CB 0.157 31.826 31.700 -0.052 0.000 0.878 39 D N 1.772 122.144 120.400 -0.047 0.000 2.793 39 D HA -0.087 4.553 4.640 -0.001 0.000 0.230 39 D C 1.215 177.514 176.300 -0.001 0.000 1.139 39 D CA 0.748 54.750 54.000 0.003 0.000 0.838 39 D CB 0.576 41.360 40.800 -0.026 0.000 1.149 39 D HN 0.106 nan 8.370 nan 0.000 0.526 40 T N 0.514 115.096 114.554 0.047 0.000 3.113 40 T HA 0.033 4.383 4.350 -0.001 0.000 0.263 40 T C 1.624 176.330 174.700 0.011 0.000 1.143 40 T CA 0.597 62.716 62.100 0.032 0.000 1.090 40 T CB 0.050 68.945 68.868 0.045 0.000 0.922 40 T HN 0.342 nan 8.240 nan 0.000 0.521 41 G N 0.683 109.454 108.800 -0.047 0.000 3.042 41 G HA2 0.354 4.314 3.960 -0.001 0.000 0.212 41 G HA3 0.354 4.314 3.960 -0.001 0.000 0.212 41 G C 0.240 175.086 174.900 -0.090 0.000 1.166 41 G CA -0.296 44.720 45.100 -0.140 0.000 0.767 41 G HN 0.495 nan 8.290 nan 0.000 0.546 42 V N 1.663 121.532 119.914 -0.075 0.000 2.498 42 V HA 0.289 4.408 4.120 -0.001 0.000 0.279 42 V C 0.564 176.728 176.094 0.116 0.000 1.048 42 V CA -0.491 61.796 62.300 -0.021 0.000 0.967 42 V CB 1.303 33.028 31.823 -0.164 0.000 0.988 42 V HN 0.158 nan 8.190 nan 0.000 0.473 43 S N 4.261 120.166 115.700 0.341 0.000 2.579 43 S HA 0.172 4.642 4.470 -0.001 0.000 0.275 43 S C 1.368 176.016 174.600 0.080 0.000 1.345 43 S CA -0.461 57.812 58.200 0.123 0.000 1.031 43 S CB 0.630 63.824 63.200 -0.010 0.000 0.892 43 S HN 0.713 nan 8.310 nan 0.000 0.529 44 R N 1.027 121.543 120.500 0.027 0.000 2.091 44 R HA -0.023 4.316 4.340 -0.001 0.000 0.238 44 R C 0.342 176.653 176.300 0.017 0.000 1.136 44 R CA 1.202 57.309 56.100 0.012 0.000 0.959 44 R CB -0.014 30.286 30.300 0.001 0.000 0.856 44 R HN 0.426 nan 8.270 nan 0.000 0.437 45 R N 0.212 120.722 120.500 0.018 0.000 2.312 45 R HA 0.145 4.484 4.340 -0.001 0.000 0.310 45 R C 0.128 176.447 176.300 0.031 0.000 1.064 45 R CA -0.251 55.863 56.100 0.024 0.000 0.983 45 R CB 1.009 31.312 30.300 0.006 0.000 1.139 45 R HN 0.213 nan 8.270 nan 0.000 0.536 46 H N 2.797 121.854 119.070 -0.021 0.000 2.379 46 H HA 0.169 4.725 4.556 -0.000 0.000 0.308 46 H C 0.081 175.405 175.328 -0.006 0.000 1.047 46 H CA 1.122 57.157 56.048 -0.022 0.000 1.371 46 H CB 0.704 30.443 29.762 -0.038 0.000 1.449 46 H HN 0.360 nan 8.280 nan 0.000 0.564 47 L N -0.696 120.644 121.223 0.194 0.000 2.415 47 L HA 0.517 4.857 4.340 -0.001 0.000 0.256 47 L C -0.744 176.185 176.870 0.099 0.000 1.010 47 L CA -1.017 53.905 54.840 0.137 0.000 0.826 47 L CB 2.513 44.682 42.059 0.183 0.000 1.405 47 L HN -0.035 nan 8.230 nan 0.000 0.410 48 E N 1.172 121.426 120.200 0.090 0.000 2.199 48 E HA 0.679 5.029 4.350 -0.001 0.000 0.269 48 E C -1.623 175.042 176.600 0.109 0.000 0.899 48 E CA -0.785 55.669 56.400 0.090 0.000 0.772 48 E CB 1.977 31.722 29.700 0.075 0.000 1.155 48 E HN 0.740 nan 8.360 nan 0.000 0.408 49 I N 4.153 124.797 120.570 0.124 0.000 2.382 49 I HA 0.378 4.548 4.170 -0.001 0.000 0.286 49 I C 0.035 176.251 176.117 0.164 0.000 1.002 49 I CA -0.679 60.705 61.300 0.142 0.000 1.135 49 I CB 1.515 39.598 38.000 0.138 0.000 1.288 49 I HN 0.317 nan 8.210 nan 0.000 0.448 50 R N 5.870 126.467 120.500 0.161 0.000 2.254 50 R HA 0.298 4.638 4.340 -0.001 0.000 0.318 50 R C -1.169 175.291 176.300 0.266 0.000 1.031 50 R CA -0.421 55.782 56.100 0.172 0.000 0.905 50 R CB 1.759 32.123 30.300 0.108 0.000 1.050 50 R HN 0.667 nan 8.270 nan 0.000 0.456 51 W N 5.430 126.746 121.300 0.028 0.000 2.600 51 W HA 0.128 4.788 4.660 0.000 0.000 0.325 51 W C -0.696 175.827 176.519 0.006 0.000 1.034 51 W CA -0.679 56.674 57.345 0.013 0.000 1.226 51 W CB 1.464 30.930 29.460 0.009 0.000 1.379 51 W HN 0.685 nan 8.180 nan 0.000 0.466 52 D N 2.652 122.700 120.400 -0.587 0.000 2.501 52 D HA 0.220 4.859 4.640 -0.001 0.000 0.224 52 D C 1.326 177.109 176.300 -0.862 0.000 1.202 52 D CA 0.225 53.884 54.000 -0.568 0.000 0.829 52 D CB 0.335 40.957 40.800 -0.298 0.000 1.023 52 D HN 0.730 nan 8.370 nan 0.000 0.499 53 G N 0.232 107.954 108.800 -1.797 0.000 2.241 53 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 53 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 53 G C 0.979 175.277 174.900 -1.003 0.000 0.998 53 G CA 0.480 44.814 45.100 -1.277 0.000 0.621 53 G HN 0.423 nan 8.290 nan 0.000 0.519 54 Q N -1.375 117.860 119.800 -0.942 0.000 2.527 54 Q HA 0.403 4.742 4.340 -0.001 0.000 0.252 54 Q C 0.124 176.068 176.000 -0.094 0.000 0.827 54 Q CA 0.753 56.355 55.803 -0.336 0.000 0.979 54 Q CB 1.803 30.423 28.738 -0.196 0.000 1.248 54 Q HN 0.387 nan 8.270 nan 0.000 0.578 55 V N 1.107 120.932 119.914 -0.148 0.000 2.540 55 V HA 0.630 4.749 4.120 -0.001 0.000 0.302 55 V C -0.986 175.303 176.094 0.324 0.000 1.035 55 V CA -0.759 61.610 62.300 0.114 0.000 0.873 55 V CB 1.601 33.430 31.823 0.010 0.000 0.992 55 V HN 0.201 nan 8.190 nan 0.000 0.428 56 A N 6.209 129.285 122.820 0.428 0.000 2.256 56 A HA 0.822 5.142 4.320 -0.001 0.000 0.317 56 A C -0.775 176.926 177.584 0.196 0.000 1.318 56 A CA -0.350 51.916 52.037 0.382 0.000 0.894 56 A CB 0.233 19.375 19.000 0.235 0.000 1.165 56 A HN 0.805 nan 8.150 nan 0.000 0.525 57 L N 3.743 125.068 121.223 0.169 0.000 2.276 57 L HA 0.412 4.751 4.340 -0.001 0.000 0.286 57 L C -0.187 176.762 176.870 0.132 0.000 1.024 57 L CA -0.363 54.546 54.840 0.115 0.000 0.826 57 L CB 1.390 43.495 42.059 0.076 0.000 1.211 57 L HN 0.750 nan 8.230 nan 0.000 0.422 58 L N 3.843 125.158 121.223 0.153 0.000 2.350 58 L HA 0.762 5.101 4.340 -0.001 0.000 0.275 58 L C -0.113 176.842 176.870 0.142 0.000 1.099 58 L CA -0.032 54.901 54.840 0.155 0.000 0.808 58 L CB 1.174 43.341 42.059 0.181 0.000 1.149 58 L HN 0.717 nan 8.230 nan 0.000 0.442 59 A N 3.714 126.602 122.820 0.115 0.000 2.359 59 A HA 0.345 4.665 4.320 -0.001 0.000 0.303 59 A C -1.098 176.533 177.584 0.078 0.000 1.066 59 A CA -0.669 51.424 52.037 0.094 0.000 0.730 59 A CB 1.155 20.198 19.000 0.071 0.000 1.211 59 A HN 0.805 nan 8.150 nan 0.000 0.439 60 D N 1.705 122.145 120.400 0.066 0.000 2.424 60 D HA 0.273 4.913 4.640 -0.001 0.000 0.244 60 D C -0.014 176.281 176.300 -0.008 0.000 1.134 60 D CA 0.258 54.273 54.000 0.026 0.000 0.881 60 D CB 0.435 41.240 40.800 0.007 0.000 1.191 60 D HN 0.401 nan 8.370 nan 0.000 0.445 61 L N 4.443 125.638 121.223 -0.048 0.000 3.029 61 L HA 0.224 4.564 4.340 -0.001 0.000 0.231 61 L C 0.589 177.413 176.870 -0.077 0.000 1.327 61 L CA -0.373 54.441 54.840 -0.044 0.000 1.166 61 L CB -0.653 41.392 42.059 -0.024 0.000 1.532 61 L HN 0.598 nan 8.230 nan 0.000 0.473 62 N N 1.269 119.925 118.700 -0.074 0.000 2.727 62 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 62 N C 0.306 175.740 175.510 -0.125 0.000 1.048 62 N CA 0.914 53.917 53.050 -0.077 0.000 0.714 62 N CB -0.358 38.100 38.487 -0.049 0.000 0.959 62 N HN 0.661 nan 8.380 nan 0.000 0.544 63 S N -2.093 113.476 115.700 -0.218 0.000 2.579 63 S HA 0.205 4.674 4.470 -0.001 0.000 0.275 63 S C 1.718 176.191 174.600 -0.211 0.000 1.345 63 S CA 0.448 58.437 58.200 -0.352 0.000 1.031 63 S CB 1.268 63.925 63.200 -0.904 0.000 0.892 63 S HN 0.221 nan 8.310 nan 0.000 0.529 64 T N 2.654 117.113 114.554 -0.159 0.000 2.720 64 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 64 T C 1.254 175.920 174.700 -0.056 0.000 1.037 64 T CA 2.181 64.234 62.100 -0.078 0.000 1.144 64 T CB -0.619 68.223 68.868 -0.045 0.000 0.864 64 T HN 0.819 nan 8.240 nan 0.000 0.444 65 N N -0.346 118.332 118.700 -0.037 0.000 2.205 65 N HA 0.405 5.145 4.740 -0.001 0.000 0.201 65 N C 0.515 176.037 175.510 0.019 0.000 1.128 65 N CA 0.058 53.111 53.050 0.004 0.000 0.867 65 N CB 0.985 39.483 38.487 0.018 0.000 0.996 65 N HN 0.453 nan 8.380 nan 0.000 0.503 66 G N -0.008 108.785 108.800 -0.012 0.000 2.756 66 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.678 66 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.678 66 G C -0.828 174.150 174.900 0.128 0.000 1.349 66 G CA -0.828 44.274 45.100 0.004 0.000 0.847 66 G HN 0.031 nan 8.290 nan 0.000 0.548 67 T N 0.840 115.447 114.554 0.089 0.000 2.861 67 T HA 0.781 5.130 4.350 -0.001 0.000 0.287 67 T C 0.359 175.061 174.700 0.003 0.000 1.003 67 T CA 0.258 62.418 62.100 0.100 0.000 0.977 67 T CB 1.720 70.665 68.868 0.129 0.000 0.996 67 T HN 1.531 nan 8.240 nan 0.000 0.448 68 T N -0.525 114.010 114.554 -0.032 0.000 2.885 68 T HA 0.771 5.121 4.350 -0.001 0.000 0.285 68 T C -0.666 173.954 174.700 -0.132 0.000 1.019 68 T CA -0.744 61.299 62.100 -0.095 0.000 1.010 68 T CB 1.287 70.103 68.868 -0.087 0.000 1.022 68 T HN 0.311 nan 8.240 nan 0.000 0.466 69 V N 3.145 122.912 119.914 -0.245 0.000 2.444 69 V HA 0.411 4.531 4.120 -0.001 0.000 0.294 69 V C 0.251 176.173 176.094 -0.287 0.000 1.022 69 V CA -0.981 61.148 62.300 -0.284 0.000 0.850 69 V CB 0.614 32.149 31.823 -0.480 0.000 0.992 69 V HN 1.151 nan 8.190 nan 0.000 0.426 70 N N 4.852 123.454 118.700 -0.162 0.000 2.721 70 N HA -0.226 4.514 4.740 -0.001 0.000 0.249 70 N C 0.533 175.972 175.510 -0.119 0.000 1.072 70 N CA 0.594 53.574 53.050 -0.117 0.000 0.710 70 N CB -0.762 37.663 38.487 -0.103 0.000 0.993 70 N HN 0.831 nan 8.380 nan 0.000 0.547 71 N N -3.325 115.307 118.700 -0.112 0.000 2.948 71 N HA -0.194 4.545 4.740 -0.001 0.000 0.239 71 N C -0.395 175.049 175.510 -0.110 0.000 0.954 71 N CA 1.398 54.393 53.050 -0.091 0.000 0.941 71 N CB -1.177 37.274 38.487 -0.060 0.000 1.101 71 N HN 0.640 nan 8.380 nan 0.000 0.579 72 A N 0.873 123.590 122.820 -0.171 0.000 2.288 72 A HA 0.622 4.942 4.320 -0.001 0.000 0.320 72 A C -2.241 175.226 177.584 -0.195 0.000 1.217 72 A CA -1.286 50.640 52.037 -0.185 0.000 0.840 72 A CB 1.211 20.060 19.000 -0.251 0.000 1.179 72 A HN -0.072 nan 8.150 nan 0.000 0.504 73 P HA 0.242 nan 4.420 nan 0.000 0.265 73 P C -0.259 176.983 177.300 -0.096 0.000 1.193 73 P CA 0.352 63.400 63.100 -0.086 0.000 0.765 73 P CB 0.805 32.477 31.700 -0.047 0.000 0.823 74 V N 0.072 119.948 119.914 -0.065 0.000 3.007 74 V HA 0.433 4.552 4.120 -0.001 0.000 0.311 74 V C 0.688 176.814 176.094 0.054 0.000 1.120 74 V CA -0.650 61.650 62.300 -0.000 0.000 0.980 74 V CB 1.959 33.771 31.823 -0.019 0.000 1.033 74 V HN 0.374 nan 8.190 nan 0.000 0.429 75 Q N 2.051 121.910 119.800 0.099 0.000 2.103 75 Q HA 0.358 4.698 4.340 -0.001 0.000 0.193 75 Q C 0.485 176.558 176.000 0.122 0.000 0.986 75 Q CA 1.426 57.281 55.803 0.086 0.000 0.834 75 Q CB 0.121 28.901 28.738 0.071 0.000 0.915 75 Q HN 0.883 nan 8.270 nan 0.000 0.483 76 E N -0.584 119.710 120.200 0.157 0.000 2.202 76 E HA 0.313 4.663 4.350 -0.001 0.000 0.272 76 E C -1.225 175.563 176.600 0.313 0.000 0.951 76 E CA -0.610 55.895 56.400 0.175 0.000 0.813 76 E CB 1.758 31.518 29.700 0.101 0.000 1.151 76 E HN 0.311 nan 8.360 nan 0.000 0.398 77 W N 2.616 123.935 121.300 0.033 0.000 3.624 77 W HA 0.103 4.763 4.660 -0.001 0.000 0.312 77 W C -1.323 175.220 176.519 0.039 0.000 1.203 77 W CA -0.427 56.937 57.345 0.032 0.000 1.225 77 W CB 1.822 31.299 29.460 0.029 0.000 1.321 77 W HN 0.548 nan 8.180 nan 0.000 0.506 78 Q N 4.888 124.460 119.800 -0.379 0.000 2.296 78 Q HA 0.300 4.640 4.340 -0.001 0.000 0.263 78 Q C -0.518 175.456 176.000 -0.042 0.000 1.026 78 Q CA 0.032 55.721 55.803 -0.190 0.000 0.912 78 Q CB 0.683 29.262 28.738 -0.266 0.000 1.198 78 Q HN 0.494 nan 8.270 nan 0.000 0.407 79 L N 2.744 124.045 121.223 0.129 0.000 2.436 79 L HA 0.613 4.952 4.340 -0.001 0.000 0.265 79 L C -0.019 176.917 176.870 0.111 0.000 1.168 79 L CA -0.481 54.472 54.840 0.188 0.000 0.815 79 L CB 1.123 43.266 42.059 0.140 0.000 1.109 79 L HN 0.732 nan 8.230 nan 0.000 0.462 80 A N 0.845 123.730 122.820 0.109 0.000 2.479 80 A HA 0.420 4.739 4.320 -0.001 0.000 0.296 80 A C -1.200 176.392 177.584 0.012 0.000 1.121 80 A CA -0.658 51.413 52.037 0.058 0.000 0.743 80 A CB 1.360 20.409 19.000 0.080 0.000 1.323 80 A HN 0.659 nan 8.150 nan 0.000 0.415 81 D N 0.149 120.531 120.400 -0.029 0.000 2.586 81 D HA 0.359 4.999 4.640 -0.001 0.000 0.234 81 D C 1.426 177.717 176.300 -0.015 0.000 1.132 81 D CA 2.517 56.473 54.000 -0.074 0.000 0.860 81 D CB 0.262 41.015 40.800 -0.078 0.000 1.159 81 D HN 1.581 nan 8.370 nan 0.000 0.490 82 G N 3.151 111.939 108.800 -0.021 0.000 2.199 82 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 82 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 82 G C 0.139 175.048 174.900 0.015 0.000 0.982 82 G CA 0.118 45.224 45.100 0.010 0.000 0.632 82 G HN 0.633 nan 8.290 nan 0.000 0.529 83 D N 0.295 120.709 120.400 0.022 0.000 2.443 83 D HA 0.400 5.039 4.640 -0.001 0.000 0.239 83 D C 0.548 176.853 176.300 0.009 0.000 1.136 83 D CA 0.345 54.363 54.000 0.029 0.000 0.879 83 D CB 1.551 42.392 40.800 0.068 0.000 1.195 83 D HN 0.201 nan 8.370 nan 0.000 0.443 84 V N 4.195 124.104 119.914 -0.008 0.000 2.347 84 V HA 0.308 4.428 4.120 -0.001 0.000 0.280 84 V C 0.460 176.537 176.094 -0.029 0.000 1.021 84 V CA -0.670 61.622 62.300 -0.013 0.000 0.847 84 V CB 0.907 32.720 31.823 -0.016 0.000 0.990 84 V HN 0.322 nan 8.190 nan 0.000 0.444 85 I N 5.707 126.268 120.570 -0.014 0.000 2.331 85 I HA 0.498 4.667 4.170 -0.001 0.000 0.292 85 I C 0.368 176.465 176.117 -0.034 0.000 0.998 85 I CA -0.318 60.968 61.300 -0.022 0.000 1.267 85 I CB 0.993 38.997 38.000 0.008 0.000 1.386 85 I HN 0.464 nan 8.210 nan 0.000 0.476 86 R N 7.475 127.946 120.500 -0.049 0.000 2.387 86 R HA 0.751 5.091 4.340 -0.001 0.000 0.314 86 R C -1.211 175.037 176.300 -0.086 0.000 0.958 86 R CA -0.793 55.270 56.100 -0.061 0.000 0.846 86 R CB 1.864 32.134 30.300 -0.049 0.000 1.147 86 R HN 0.579 nan 8.270 nan 0.000 0.447 87 L N -0.555 120.573 121.223 -0.157 0.000 2.470 87 L HA 0.767 5.106 4.340 -0.001 0.000 0.268 87 L C 0.353 177.039 176.870 -0.307 0.000 0.964 87 L CA -0.661 53.994 54.840 -0.308 0.000 0.839 87 L CB 2.020 43.684 42.059 -0.658 0.000 1.276 87 L HN 0.752 nan 8.230 nan 0.000 0.403 88 G N 2.634 111.277 108.800 -0.262 0.000 2.629 88 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.313 88 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.313 88 G C 0.400 175.053 174.900 -0.413 0.000 1.217 88 G CA 0.580 45.454 45.100 -0.376 0.000 0.994 88 G HN 1.028 nan 8.290 nan 0.000 0.549 89 H N 0.597 119.629 119.070 -0.063 0.000 2.528 89 H HA 0.499 5.055 4.556 -0.000 0.000 0.282 89 H C 0.519 175.810 175.328 -0.061 0.000 1.097 89 H CA 0.544 56.562 56.048 -0.051 0.000 1.121 89 H CB 0.171 29.909 29.762 -0.040 0.000 1.590 89 H HN 0.275 nan 8.280 nan 0.000 0.553 90 S N 1.305 116.992 115.700 -0.021 0.000 2.565 90 S HA 0.312 4.782 4.470 -0.001 0.000 0.290 90 S C 0.251 174.823 174.600 -0.047 0.000 1.150 90 S CA -0.712 57.464 58.200 -0.040 0.000 1.058 90 S CB 2.131 65.272 63.200 -0.098 0.000 1.032 90 S HN 0.338 nan 8.310 nan 0.000 0.510 91 E N 1.308 121.493 120.200 -0.024 0.000 2.222 91 E HA 0.501 4.851 4.350 -0.001 0.000 0.267 91 E C -1.161 175.445 176.600 0.010 0.000 0.884 91 E CA -0.436 55.956 56.400 -0.013 0.000 0.764 91 E CB 1.972 31.670 29.700 -0.003 0.000 1.169 91 E HN 0.425 nan 8.360 nan 0.000 0.413 92 I N 3.721 124.303 120.570 0.021 0.000 2.418 92 I HA 0.341 4.510 4.170 -0.001 0.000 0.287 92 I C -0.543 175.600 176.117 0.043 0.000 1.008 92 I CA -0.688 60.651 61.300 0.064 0.000 1.104 92 I CB 1.408 39.468 38.000 0.102 0.000 1.264 92 I HN 0.360 nan 8.210 nan 0.000 0.438 93 I N 6.651 127.247 120.570 0.042 0.000 2.342 93 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 93 I C -0.107 176.013 176.117 0.005 0.000 1.010 93 I CA -0.676 60.636 61.300 0.021 0.000 1.308 93 I CB 1.404 39.417 38.000 0.022 0.000 1.400 93 I HN 0.179 nan 8.210 nan 0.000 0.488 94 V N 7.570 127.476 119.914 -0.013 0.000 2.461 94 V HA 0.295 4.415 4.120 -0.001 0.000 0.275 94 V C 0.340 176.368 176.094 -0.109 0.000 1.047 94 V CA -0.474 61.791 62.300 -0.058 0.000 0.955 94 V CB 0.581 32.377 31.823 -0.044 0.000 0.988 94 V HN 0.645 nan 8.190 nan 0.000 0.471 95 R N 5.602 125.997 120.500 -0.176 0.000 2.310 95 R HA 0.541 4.880 4.340 -0.001 0.000 0.316 95 R C -0.670 175.290 176.300 -0.567 0.000 1.004 95 R CA -0.370 55.548 56.100 -0.304 0.000 0.900 95 R CB 1.574 31.837 30.300 -0.061 0.000 1.152 95 R HN 0.713 nan 8.270 nan 0.000 0.513 96 M N 3.601 122.752 119.600 -0.748 0.000 2.085 96 M HA 0.333 4.813 4.480 -0.001 0.000 0.309 96 M C -1.670 174.305 176.300 -0.541 0.000 0.947 96 M CA -0.573 54.409 55.300 -0.529 0.000 0.918 96 M CB 0.960 33.391 32.600 -0.281 0.000 1.504 96 M HN 0.666 nan 8.290 nan 0.000 0.420 97 H N 4.825 123.872 119.070 -0.037 0.000 2.744 97 H HA 0.499 5.054 4.556 -0.001 0.000 0.339 97 H C -2.533 172.806 175.328 0.018 0.000 1.004 97 H CA -1.546 54.497 56.048 -0.008 0.000 1.257 97 H CB 1.362 31.112 29.762 -0.020 0.000 1.552 97 H HN 0.468 nan 8.280 nan 0.000 0.522 98 P HA 0.040 nan 4.420 nan 0.000 0.271 98 P C -0.160 177.193 177.300 0.088 0.000 1.218 98 P CA -0.156 63.008 63.100 0.107 0.000 0.780 98 P CB 1.456 33.206 31.700 0.084 0.000 0.901 99 L N 0.000 121.266 121.223 0.071 0.000 2.949 99 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 99 L CA 0.000 54.869 54.840 0.048 0.000 0.813 99 L CB 0.000 42.085 42.059 0.043 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502