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 3efx_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.313 nan 4.420 nan 0.000 0.267 2 P C -0.100 177.201 177.300 0.001 0.000 1.200 2 P CA 0.190 63.290 63.100 0.001 0.000 0.772 2 P CB 0.387 32.094 31.700 0.012 0.000 0.855 3 Q N 0.686 120.484 119.800 -0.003 0.000 2.189 3 Q HA 0.151 4.488 4.340 -0.005 0.000 0.223 3 Q C -0.285 175.711 176.000 -0.007 0.000 0.828 3 Q CA -0.104 55.697 55.803 -0.005 0.000 0.967 3 Q CB 0.164 28.898 28.738 -0.006 0.000 1.139 3 Q HN 0.625 nan 8.270 nan 0.000 0.497 4 N N -1.811 116.884 118.700 -0.009 0.000 2.961 4 N HA 0.158 4.896 4.740 -0.005 0.000 0.245 4 N C -0.171 175.329 175.510 -0.017 0.000 1.404 4 N CA -0.692 52.350 53.050 -0.014 0.000 0.880 4 N CB 0.342 38.819 38.487 -0.016 0.000 1.461 4 N HN -0.077 nan 8.380 nan 0.000 0.510 5 I N -0.219 120.335 120.570 -0.026 0.000 2.361 5 I HA -0.230 3.937 4.170 -0.005 0.000 0.251 5 I C 1.032 177.127 176.117 -0.037 0.000 1.133 5 I CA 1.588 62.865 61.300 -0.038 0.000 1.413 5 I CB -0.062 37.905 38.000 -0.054 0.000 1.073 5 I HN 0.748 nan 8.210 nan 0.000 0.424 6 T N 0.048 114.581 114.554 -0.034 0.000 2.737 6 T HA -0.236 4.111 4.350 -0.005 0.000 0.265 6 T C 1.708 176.395 174.700 -0.021 0.000 1.038 6 T CA 1.685 63.766 62.100 -0.033 0.000 1.144 6 T CB -0.225 68.624 68.868 -0.033 0.000 0.866 6 T HN 0.504 nan 8.240 nan 0.000 0.434 7 E N 0.887 121.078 120.200 -0.016 0.000 2.051 7 E HA -0.120 4.228 4.350 -0.005 0.000 0.192 7 E C 2.262 178.861 176.600 -0.002 0.000 0.991 7 E CA 0.867 57.260 56.400 -0.013 0.000 0.799 7 E CB -0.275 29.417 29.700 -0.013 0.000 0.748 7 E HN 0.440 nan 8.360 nan 0.000 0.449 8 L N 0.589 121.822 121.223 0.016 0.000 2.012 8 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 8 L C 2.696 179.647 176.870 0.134 0.000 1.073 8 L CA 1.875 56.758 54.840 0.072 0.000 0.748 8 L CB -0.498 41.600 42.059 0.065 0.000 0.891 8 L HN 0.427 nan 8.230 nan 0.000 0.431 9 c N -0.506 118.129 118.600 0.058 0.000 2.413 9 c HA -0.165 4.403 4.570 -0.005 0.000 0.276 9 c C 3.043 177.180 174.090 0.079 0.000 1.248 9 c CA 1.497 57.852 56.329 0.044 0.000 1.742 9 c CB -0.852 41.627 42.510 -0.051 0.000 2.017 9 c HN 0.680 nan 8.230 nan 0.000 0.481 10 S N 0.340 116.053 115.700 0.021 0.000 2.469 10 S HA -0.123 4.344 4.470 -0.005 0.000 0.238 10 S C 1.426 175.986 174.600 -0.067 0.000 0.998 10 S CA 1.070 59.266 58.200 -0.007 0.000 0.957 10 S CB -0.430 62.761 63.200 -0.015 0.000 0.764 10 S HN 0.738 nan 8.310 nan 0.000 0.514 11 E N -0.328 119.786 120.200 -0.144 0.000 2.502 11 E HA 0.034 4.381 4.350 -0.005 0.000 0.194 11 E C -0.669 175.508 176.600 -0.705 0.000 1.062 11 E CA 0.375 56.535 56.400 -0.400 0.000 0.867 11 E CB 0.133 29.545 29.700 -0.479 0.000 0.888 11 E HN 0.563 nan 8.360 nan 0.000 0.510 12 Y N -0.188 120.013 120.300 -0.165 0.000 2.509 12 Y HA 0.279 4.827 4.550 -0.004 0.000 0.341 12 Y C 0.603 176.424 175.900 -0.131 0.000 1.038 12 Y CA -1.157 56.844 58.100 -0.166 0.000 1.089 12 Y CB 1.058 39.509 38.460 -0.016 0.000 1.241 12 Y HN -0.040 nan 8.280 nan 0.000 0.468 13 H N 1.848 121.105 119.070 0.312 0.000 2.482 13 H HA 0.237 4.790 4.556 -0.005 0.000 0.344 13 H C -0.038 175.463 175.328 0.289 0.000 1.151 13 H CA -0.621 55.560 56.048 0.221 0.000 1.300 13 H CB 0.967 30.827 29.762 0.162 0.000 1.494 13 H HN 0.693 nan 8.280 nan 0.000 0.542 14 N N 0.078 118.983 118.700 0.342 0.000 2.754 14 N HA -0.161 4.576 4.740 -0.005 0.000 0.248 14 N C -0.165 175.519 175.510 0.289 0.000 1.093 14 N CA 1.155 54.379 53.050 0.290 0.000 0.699 14 N CB -1.612 37.055 38.487 0.301 0.000 1.016 14 N HN 0.778 nan 8.380 nan 0.000 0.552 15 T N -2.462 112.197 114.554 0.176 0.000 2.942 15 T HA 0.706 5.054 4.350 -0.005 0.000 0.289 15 T C -0.037 174.679 174.700 0.027 0.000 1.044 15 T CA -0.733 61.387 62.100 0.034 0.000 1.023 15 T CB 3.031 71.829 68.868 -0.117 0.000 1.123 15 T HN 0.368 nan 8.240 nan 0.000 0.512 16 Q N 0.338 120.134 119.800 -0.007 0.000 2.482 16 Q HA 0.601 4.938 4.340 -0.005 0.000 0.286 16 Q C -1.669 174.292 176.000 -0.065 0.000 1.007 16 Q CA -1.205 54.573 55.803 -0.042 0.000 0.801 16 Q CB 1.464 30.162 28.738 -0.067 0.000 1.455 16 Q HN 0.574 nan 8.270 nan 0.000 0.398 17 I N 2.264 122.767 120.570 -0.113 0.000 2.365 17 I HA 0.277 4.445 4.170 -0.005 0.000 0.291 17 I C -0.827 175.176 176.117 -0.190 0.000 1.004 17 I CA -0.467 60.770 61.300 -0.104 0.000 1.311 17 I CB 0.410 38.354 38.000 -0.094 0.000 1.401 17 I HN 0.675 nan 8.210 nan 0.000 0.491 18 Y N 3.726 123.978 120.300 -0.081 0.000 2.328 18 Y HA 0.234 4.782 4.550 -0.004 0.000 0.337 18 Y C 0.752 176.583 175.900 -0.115 0.000 1.008 18 Y CA -0.356 57.708 58.100 -0.060 0.000 1.129 18 Y CB 1.511 39.968 38.460 -0.006 0.000 1.185 18 Y HN 0.408 nan 8.280 nan 0.000 0.476 19 T N 5.568 120.134 114.554 0.020 0.000 2.727 19 T HA 0.254 4.601 4.350 -0.005 0.000 0.298 19 T C 1.024 175.702 174.700 -0.036 0.000 0.942 19 T CA -0.224 61.860 62.100 -0.027 0.000 0.997 19 T CB 0.420 69.267 68.868 -0.034 0.000 0.917 19 T HN 0.499 nan 8.240 nan 0.000 0.487 20 I N 1.805 122.305 120.570 -0.116 0.000 2.899 20 I HA 0.106 4.273 4.170 -0.005 0.000 0.257 20 I C 0.858 176.897 176.117 -0.130 0.000 1.115 20 I CA 0.296 61.465 61.300 -0.219 0.000 1.451 20 I CB -0.675 37.001 38.000 -0.541 0.000 1.251 20 I HN 0.589 nan 8.210 nan 0.000 0.456 21 N N 3.145 121.790 118.700 -0.092 0.000 2.699 21 N HA -0.214 4.523 4.740 -0.005 0.000 0.256 21 N C -0.526 174.982 175.510 -0.004 0.000 0.993 21 N CA 1.134 54.163 53.050 -0.035 0.000 0.759 21 N CB -0.857 37.617 38.487 -0.021 0.000 0.906 21 N HN 0.521 nan 8.380 nan 0.000 0.541 22 D N -0.638 119.774 120.400 0.020 0.000 2.663 22 D HA 0.211 4.848 4.640 -0.005 0.000 0.233 22 D C -0.741 175.698 176.300 0.231 0.000 1.240 22 D CA -0.695 53.372 54.000 0.111 0.000 0.774 22 D CB 1.054 41.936 40.800 0.137 0.000 1.443 22 D HN 0.213 nan 8.370 nan 0.000 0.441 23 K N 1.310 121.837 120.400 0.212 0.000 2.219 23 K HA 0.418 4.735 4.320 -0.005 0.000 0.258 23 K C 0.094 176.878 176.600 0.306 0.000 1.008 23 K CA -0.488 55.927 56.287 0.214 0.000 0.928 23 K CB 0.718 33.269 32.500 0.084 0.000 0.983 23 K HN 0.370 nan 8.250 nan 0.000 0.484 24 I N 2.666 123.339 120.570 0.172 0.000 2.556 24 I HA -0.108 4.060 4.170 -0.005 0.000 0.284 24 I C 1.239 177.375 176.117 0.032 0.000 1.114 24 I CA -0.273 60.948 61.300 -0.131 0.000 1.418 24 I CB 0.724 38.715 38.000 -0.015 0.000 1.394 24 I HN 0.664 nan 8.210 nan 0.000 0.552 25 L N 5.943 127.107 121.223 -0.099 0.000 2.095 25 L HA 0.041 4.378 4.340 -0.005 0.000 0.204 25 L C 0.904 177.854 176.870 0.134 0.000 1.080 25 L CA 1.318 56.188 54.840 0.050 0.000 0.759 25 L CB -0.016 42.049 42.059 0.010 0.000 0.914 25 L HN 0.779 nan 8.230 nan 0.000 0.439 26 S N -2.351 113.328 115.700 -0.035 0.000 2.541 26 S HA 0.450 4.917 4.470 -0.005 0.000 0.271 26 S C -1.316 173.083 174.600 -0.334 0.000 1.133 26 S CA -0.639 57.454 58.200 -0.179 0.000 0.876 26 S CB 1.333 64.453 63.200 -0.132 0.000 1.105 26 S HN 0.122 nan 8.310 nan 0.000 0.470 27 Y N 1.351 121.222 120.300 -0.715 0.000 2.361 27 Y HA 0.648 5.196 4.550 -0.002 0.000 0.337 27 Y C -0.877 174.809 175.900 -0.357 0.000 0.965 27 Y CA -0.101 57.666 58.100 -0.554 0.000 1.091 27 Y CB 2.128 40.139 38.460 -0.750 0.000 1.182 27 Y HN 0.900 nan 8.280 nan 0.000 0.450 28 T N 6.342 120.408 114.554 -0.813 0.000 2.876 28 T HA 0.497 4.844 4.350 -0.005 0.000 0.289 28 T C -1.376 172.886 174.700 -0.730 0.000 1.014 28 T CA -0.887 60.875 62.100 -0.563 0.000 0.986 28 T CB 1.562 70.235 68.868 -0.326 0.000 1.021 28 T HN 0.709 nan 8.240 nan 0.000 0.458 29 E N 0.310 120.265 120.200 -0.408 0.000 2.356 29 E HA 0.681 5.028 4.350 -0.005 0.000 0.275 29 E C -1.375 175.155 176.600 -0.117 0.000 0.904 29 E CA -0.949 55.301 56.400 -0.251 0.000 0.757 29 E CB 1.995 31.626 29.700 -0.115 0.000 1.232 29 E HN 0.425 nan 8.360 nan 0.000 0.442 30 S N 1.962 117.612 115.700 -0.083 0.000 2.521 30 S HA 0.382 4.849 4.470 -0.005 0.000 0.295 30 S C -0.056 174.526 174.600 -0.030 0.000 1.098 30 S CA -0.836 57.332 58.200 -0.054 0.000 0.999 30 S CB 0.970 64.134 63.200 -0.059 0.000 1.034 30 S HN 0.646 nan 8.310 nan 0.000 0.483 31 L N 2.864 124.075 121.223 -0.020 0.000 2.667 31 L HA 0.708 5.045 4.340 -0.005 0.000 0.232 31 L C 0.739 177.602 176.870 -0.012 0.000 1.138 31 L CA -0.191 54.643 54.840 -0.011 0.000 0.921 31 L CB -0.606 41.451 42.059 -0.004 0.000 1.180 31 L HN 0.560 nan 8.230 nan 0.000 0.487 32 A N 0.799 123.608 122.820 -0.017 0.000 2.425 32 A HA 0.597 4.914 4.320 -0.005 0.000 0.249 32 A C 0.986 178.562 177.584 -0.014 0.000 1.084 32 A CA 0.119 52.147 52.037 -0.015 0.000 0.781 32 A CB -0.283 18.706 19.000 -0.019 0.000 1.019 32 A HN 0.421 nan 8.150 nan 0.000 0.490 33 G N 0.904 109.697 108.800 -0.010 0.000 2.265 33 G HA2 0.321 4.279 3.960 -0.005 0.000 0.240 33 G HA3 0.321 4.279 3.960 -0.005 0.000 0.240 33 G C 0.478 175.372 174.900 -0.009 0.000 1.270 33 G CA 0.303 45.398 45.100 -0.008 0.000 0.901 33 G HN 0.997 nan 8.290 nan 0.000 0.507 34 K N 0.357 120.752 120.400 -0.008 0.000 3.048 34 K HA -0.185 4.132 4.320 -0.005 0.000 0.274 34 K C 0.558 177.149 176.600 -0.014 0.000 1.098 34 K CA 1.045 57.326 56.287 -0.009 0.000 0.807 34 K CB -0.539 31.958 32.500 -0.005 0.000 1.217 34 K HN 0.433 nan 8.250 nan 0.000 0.477 35 R N 0.449 120.939 120.500 -0.017 0.000 2.635 35 R HA 0.073 4.410 4.340 -0.005 0.000 0.393 35 R C -0.788 175.496 176.300 -0.027 0.000 1.070 35 R CA -0.158 55.928 56.100 -0.023 0.000 1.118 35 R CB 0.463 30.747 30.300 -0.026 0.000 1.341 35 R HN 0.180 nan 8.270 nan 0.000 0.628 36 E N 1.838 122.025 120.200 -0.021 0.000 2.773 36 E HA 0.052 4.399 4.350 -0.005 0.000 0.302 36 E C 0.746 177.333 176.600 -0.023 0.000 1.574 36 E CA 0.099 56.488 56.400 -0.020 0.000 1.775 36 E CB -0.147 29.547 29.700 -0.011 0.000 1.413 36 E HN 0.352 nan 8.360 nan 0.000 0.471 37 M N -1.489 118.089 119.600 -0.037 0.000 2.494 37 M HA 0.773 5.250 4.480 -0.005 0.000 0.300 37 M C -0.218 176.033 176.300 -0.081 0.000 1.189 37 M CA -1.061 54.214 55.300 -0.043 0.000 0.982 37 M CB 1.453 34.028 32.600 -0.041 0.000 1.534 37 M HN -0.026 nan 8.290 nan 0.000 0.488 38 A N 1.815 124.583 122.820 -0.087 0.000 2.355 38 A HA 0.895 5.212 4.320 -0.005 0.000 0.324 38 A C -0.960 176.521 177.584 -0.171 0.000 1.117 38 A CA -0.883 51.034 52.037 -0.199 0.000 0.785 38 A CB 1.082 20.003 19.000 -0.131 0.000 1.254 38 A HN 0.882 nan 8.150 nan 0.000 0.453 39 I N 2.016 122.418 120.570 -0.280 0.000 2.582 39 I HA 0.485 4.652 4.170 -0.005 0.000 0.292 39 I C -0.628 175.366 176.117 -0.206 0.000 1.066 39 I CA -0.537 60.658 61.300 -0.175 0.000 1.053 39 I CB 2.000 39.900 38.000 -0.166 0.000 1.241 39 I HN 0.723 nan 8.210 nan 0.000 0.421 40 I N 1.982 122.509 120.570 -0.072 0.000 2.785 40 I HA 0.823 4.991 4.170 -0.005 0.000 0.302 40 I C -0.340 175.700 176.117 -0.128 0.000 1.069 40 I CA -0.393 60.843 61.300 -0.107 0.000 1.045 40 I CB 2.367 40.342 38.000 -0.042 0.000 1.236 40 I HN 0.582 nan 8.210 nan 0.000 0.429 41 T N 0.413 114.809 114.554 -0.264 0.000 2.916 41 T HA 0.738 5.085 4.350 -0.005 0.000 0.292 41 T C -0.938 173.501 174.700 -0.435 0.000 1.064 41 T CA -0.568 61.403 62.100 -0.214 0.000 1.011 41 T CB 1.801 70.596 68.868 -0.122 0.000 1.152 41 T HN 0.487 nan 8.240 nan 0.000 0.510 42 F N 0.249 120.231 119.950 0.054 0.000 2.593 42 F HA 0.517 5.041 4.527 -0.005 0.000 0.320 42 F C 1.559 177.386 175.800 0.044 0.000 1.060 42 F CA -1.389 56.657 58.000 0.078 0.000 0.940 42 F CB 2.379 41.448 39.000 0.114 0.000 1.268 42 F HN 0.820 nan 8.300 nan 0.000 0.475 43 K N 0.160 120.707 120.400 0.244 0.000 2.280 43 K HA -0.179 4.138 4.320 -0.005 0.000 0.202 43 K C 1.038 177.709 176.600 0.118 0.000 1.047 43 K CA 1.938 58.308 56.287 0.138 0.000 0.942 43 K CB -0.305 32.263 32.500 0.113 0.000 0.739 43 K HN 0.618 nan 8.250 nan 0.000 0.457 44 N N 0.583 119.373 118.700 0.149 0.000 2.571 44 N HA -0.034 4.703 4.740 -0.005 0.000 0.189 44 N C 1.075 176.631 175.510 0.076 0.000 1.154 44 N CA 1.161 54.272 53.050 0.101 0.000 0.907 44 N CB 0.207 38.750 38.487 0.094 0.000 0.977 44 N HN 0.520 nan 8.380 nan 0.000 0.449 45 G N -1.835 107.011 108.800 0.077 0.000 2.179 45 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.220 45 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.220 45 G C 0.102 174.980 174.900 -0.037 0.000 0.990 45 G CA 0.088 45.201 45.100 0.020 0.000 0.646 45 G HN 0.784 nan 8.290 nan 0.000 0.517 46 A N 0.065 122.870 122.820 -0.025 0.000 2.354 46 A HA 0.785 5.102 4.320 -0.005 0.000 0.269 46 A C 0.353 177.736 177.584 -0.334 0.000 1.109 46 A CA 0.850 52.725 52.037 -0.270 0.000 0.800 46 A CB 0.809 19.633 19.000 -0.292 0.000 1.045 46 A HN 0.729 nan 8.150 nan 0.000 0.489 47 T N 2.116 116.281 114.554 -0.649 0.000 2.841 47 T HA 0.644 4.991 4.350 -0.005 0.000 0.285 47 T C -1.129 173.121 174.700 -0.749 0.000 0.991 47 T CA 0.099 61.910 62.100 -0.483 0.000 0.966 47 T CB 0.340 69.051 68.868 -0.262 0.000 0.962 47 T HN 0.383 nan 8.240 nan 0.000 0.438 48 F N 1.661 121.606 119.950 -0.008 0.000 2.603 48 F HA 0.598 5.123 4.527 -0.004 0.000 0.317 48 F C 0.168 175.963 175.800 -0.008 0.000 1.066 48 F CA -1.154 56.846 58.000 0.001 0.000 0.941 48 F CB 1.939 40.964 39.000 0.042 0.000 1.291 48 F HN 0.462 nan 8.300 nan 0.000 0.472 49 Q N 0.061 119.987 119.800 0.210 0.000 2.387 49 Q HA 0.797 5.134 4.340 -0.005 0.000 0.273 49 Q C -1.885 174.186 176.000 0.119 0.000 1.089 49 Q CA -1.129 54.737 55.803 0.105 0.000 0.824 49 Q CB 2.430 31.203 28.738 0.058 0.000 1.367 49 Q HN 0.437 nan 8.270 nan 0.000 0.443 50 V N 1.993 121.951 119.914 0.072 0.000 2.348 50 V HA 0.150 4.268 4.120 -0.005 0.000 0.270 50 V C -0.021 176.103 176.094 0.049 0.000 1.037 50 V CA -0.370 61.977 62.300 0.077 0.000 0.872 50 V CB 0.833 32.696 31.823 0.067 0.000 1.002 50 V HN 0.833 nan 8.190 nan 0.000 0.464 51 E N 4.312 124.547 120.200 0.059 0.000 2.324 51 E HA 0.376 4.723 4.350 -0.005 0.000 0.271 51 E C -1.273 175.315 176.600 -0.020 0.000 1.028 51 E CA -0.136 56.271 56.400 0.012 0.000 0.890 51 E CB 0.960 30.657 29.700 -0.005 0.000 1.004 51 E HN 0.523 nan 8.360 nan 0.000 0.431 52 V N 7.122 127.020 119.914 -0.027 0.000 2.612 52 V HA 0.321 4.438 4.120 -0.005 0.000 0.301 52 V C -2.231 173.842 176.094 -0.036 0.000 1.059 52 V CA -1.665 60.614 62.300 -0.036 0.000 0.886 52 V CB 1.583 33.392 31.823 -0.022 0.000 1.007 52 V HN 0.730 nan 8.190 nan 0.000 0.426 53 P HA 0.240 nan 4.420 nan 0.000 0.271 53 P C 0.284 177.504 177.300 -0.132 0.000 1.218 53 P CA 0.301 63.357 63.100 -0.074 0.000 0.780 53 P CB 1.118 32.788 31.700 -0.050 0.000 0.901 54 G N 0.765 109.451 108.800 -0.190 0.000 2.572 54 G HA2 0.229 4.186 3.960 -0.005 0.000 0.261 54 G HA3 0.229 4.186 3.960 -0.005 0.000 0.261 54 G C 0.527 175.155 174.900 -0.453 0.000 1.197 54 G CA -0.516 44.433 45.100 -0.252 0.000 0.870 54 G HN 0.439 nan 8.290 nan 0.000 0.548 55 S N 0.359 115.800 115.700 -0.430 0.000 2.660 55 S HA 0.189 4.657 4.470 -0.005 0.000 0.227 55 S C 2.319 176.698 174.600 -0.369 0.000 0.948 55 S CA 0.665 58.619 58.200 -0.410 0.000 0.948 55 S CB 0.304 63.315 63.200 -0.315 0.000 0.779 55 S HN 0.845 nan 8.310 nan 0.000 0.487 56 Q N 1.722 121.264 119.800 -0.430 0.000 1.975 56 Q HA -0.084 4.253 4.340 -0.005 0.000 0.205 56 Q C 0.929 176.924 176.000 -0.008 0.000 0.990 56 Q CA 1.337 57.016 55.803 -0.206 0.000 0.845 56 Q CB -0.712 27.934 28.738 -0.152 0.000 0.913 56 Q HN 0.702 nan 8.270 nan 0.000 0.420 57 H N 0.099 119.146 119.070 -0.039 0.000 2.645 57 H HA 0.449 5.002 4.556 -0.006 0.000 0.257 57 H C -0.801 174.519 175.328 -0.014 0.000 1.269 57 H CA -0.448 55.579 56.048 -0.035 0.000 1.409 57 H CB 0.421 30.164 29.762 -0.031 0.000 1.434 57 H HN 0.637 nan 8.280 nan 0.000 0.505 58 I N -0.361 120.239 120.570 0.050 0.000 2.534 58 I HA 0.241 4.409 4.170 -0.005 0.000 0.288 58 I C 0.088 176.221 176.117 0.027 0.000 1.077 58 I CA -0.703 60.625 61.300 0.047 0.000 1.051 58 I CB 2.011 40.039 38.000 0.046 0.000 1.234 58 I HN 0.096 nan 8.210 nan 0.000 0.425 59 D N 3.477 123.895 120.400 0.030 0.000 2.149 59 D HA -0.168 4.469 4.640 -0.005 0.000 0.198 59 D C 2.038 178.349 176.300 0.018 0.000 0.990 59 D CA 2.184 56.196 54.000 0.021 0.000 0.839 59 D CB 0.201 41.014 40.800 0.022 0.000 0.948 59 D HN 0.773 nan 8.370 nan 0.000 0.460 60 S N -0.929 114.784 115.700 0.022 0.000 2.547 60 S HA -0.074 4.393 4.470 -0.005 0.000 0.235 60 S C 1.932 176.545 174.600 0.022 0.000 0.980 60 S CA 1.091 59.304 58.200 0.022 0.000 0.941 60 S CB -0.527 62.688 63.200 0.026 0.000 0.763 60 S HN 0.439 nan 8.310 nan 0.000 0.532 61 Q N 0.852 120.663 119.800 0.019 0.000 2.356 61 Q HA 0.344 4.681 4.340 -0.005 0.000 0.205 61 Q C 2.108 178.113 176.000 0.009 0.000 0.901 61 Q CA 0.941 56.754 55.803 0.017 0.000 0.938 61 Q CB -1.293 27.453 28.738 0.014 0.000 1.081 61 Q HN 0.831 nan 8.270 nan 0.000 0.517 62 K N 0.948 121.351 120.400 0.005 0.000 2.009 62 K HA -0.130 4.187 4.320 -0.005 0.000 0.210 62 K C 2.641 179.247 176.600 0.010 0.000 1.049 62 K CA 2.596 58.885 56.287 0.003 0.000 0.929 62 K CB -1.692 30.810 32.500 0.003 0.000 0.714 62 K HN 0.830 nan 8.250 nan 0.000 0.440 63 K N 0.479 120.886 120.400 0.012 0.000 2.113 63 K HA 0.158 4.475 4.320 -0.005 0.000 0.208 63 K C 2.631 179.241 176.600 0.017 0.000 1.047 63 K CA 2.062 58.358 56.287 0.014 0.000 0.928 63 K CB -1.270 31.238 32.500 0.014 0.000 0.716 63 K HN 0.888 nan 8.250 nan 0.000 0.446 64 A N 0.336 123.167 122.820 0.019 0.000 1.968 64 A HA 0.147 4.464 4.320 -0.005 0.000 0.217 64 A C 2.403 180.002 177.584 0.026 0.000 1.169 64 A CA 1.279 53.329 52.037 0.021 0.000 0.638 64 A CB -0.197 18.817 19.000 0.024 0.000 0.812 64 A HN 0.499 nan 8.150 nan 0.000 0.446 65 I N -0.315 120.270 120.570 0.025 0.000 2.315 65 I HA -0.175 3.992 4.170 -0.005 0.000 0.248 65 I C 2.314 178.450 176.117 0.033 0.000 1.117 65 I CA 0.991 62.309 61.300 0.030 0.000 1.404 65 I CB -0.169 37.842 38.000 0.017 0.000 1.071 65 I HN 0.242 nan 8.210 nan 0.000 0.419 66 E N 0.537 120.753 120.200 0.026 0.000 2.072 66 E HA -0.224 4.123 4.350 -0.005 0.000 0.191 66 E C 2.152 178.770 176.600 0.030 0.000 0.985 66 E CA 0.944 57.361 56.400 0.028 0.000 0.801 66 E CB -0.376 29.337 29.700 0.021 0.000 0.750 66 E HN 0.423 nan 8.360 nan 0.000 0.452 67 R N 0.185 120.699 120.500 0.024 0.000 2.073 67 R HA -0.131 4.206 4.340 -0.005 0.000 0.234 67 R C 2.339 178.654 176.300 0.025 0.000 1.134 67 R CA 1.676 57.788 56.100 0.020 0.000 0.952 67 R CB -0.200 30.109 30.300 0.015 0.000 0.850 67 R HN 0.064 nan 8.270 nan 0.000 0.433 68 M N 1.290 120.910 119.600 0.032 0.000 2.108 68 M HA -0.148 4.330 4.480 -0.005 0.000 0.261 68 M C 1.671 178.010 176.300 0.066 0.000 1.066 68 M CA 1.815 57.140 55.300 0.041 0.000 1.107 68 M CB -0.047 32.579 32.600 0.043 0.000 1.356 68 M HN 0.019 nan 8.290 nan 0.000 0.406 69 K N -0.276 120.172 120.400 0.080 0.000 2.097 69 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 69 K C 1.634 178.288 176.600 0.090 0.000 1.049 69 K CA 1.529 57.895 56.287 0.132 0.000 0.933 69 K CB -0.413 32.164 32.500 0.128 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.264 120.688 120.400 0.040 0.000 2.104 70 D HA -0.121 4.516 4.640 -0.005 0.000 0.194 70 D C 1.880 178.165 176.300 -0.025 0.000 0.994 70 D CA 1.349 55.348 54.000 -0.002 0.000 0.830 70 D CB -0.437 40.364 40.800 0.003 0.000 0.959 70 D HN 0.106 nan 8.370 nan 0.000 0.452 71 T N 0.941 115.494 114.554 -0.001 0.000 2.746 71 T HA -0.059 4.288 4.350 -0.005 0.000 0.267 71 T C 2.181 176.878 174.700 -0.005 0.000 1.039 71 T CA 0.590 62.689 62.100 -0.002 0.000 1.142 71 T CB -0.255 68.620 68.868 0.011 0.000 0.866 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 L N 0.392 121.629 121.223 0.023 0.000 2.093 72 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 72 L C 2.838 179.618 176.870 -0.149 0.000 1.085 72 L CA 1.196 56.067 54.840 0.050 0.000 0.755 72 L CB -0.487 41.699 42.059 0.212 0.000 0.904 72 L HN 0.150 nan 8.230 nan 0.000 0.435 73 R N 0.344 120.609 120.500 -0.391 0.000 2.066 73 R HA -0.186 4.151 4.340 -0.005 0.000 0.232 73 R C 2.307 178.452 176.300 -0.259 0.000 1.131 73 R CA 1.547 57.216 56.100 -0.719 0.000 0.955 73 R CB -0.185 29.737 30.300 -0.630 0.000 0.851 73 R HN 0.186 nan 8.270 nan 0.000 0.432 74 I N 0.954 121.439 120.570 -0.141 0.000 2.353 74 I HA -0.082 4.085 4.170 -0.005 0.000 0.248 74 I C 2.040 178.126 176.117 -0.051 0.000 1.119 74 I CA 1.278 62.532 61.300 -0.076 0.000 1.417 74 I CB -0.313 37.655 38.000 -0.053 0.000 1.078 74 I HN 0.247 nan 8.210 nan 0.000 0.421 75 A N -0.274 122.530 122.820 -0.027 0.000 1.877 75 A HA -0.303 4.014 4.320 -0.005 0.000 0.216 75 A C 2.408 179.996 177.584 0.007 0.000 1.186 75 A CA 2.044 54.084 52.037 0.005 0.000 0.620 75 A CB -1.405 17.622 19.000 0.045 0.000 0.822 75 A HN 0.596 nan 8.150 nan 0.000 0.443 76 Y N 0.546 120.792 120.300 -0.090 0.000 2.128 76 Y HA -0.187 4.362 4.550 -0.003 0.000 0.284 76 Y C 1.931 177.788 175.900 -0.071 0.000 1.154 76 Y CA 2.070 60.122 58.100 -0.080 0.000 1.149 76 Y CB -0.335 38.059 38.460 -0.110 0.000 0.976 76 Y HN 0.205 nan 8.280 nan 0.000 0.505 77 L N -0.426 120.688 121.223 -0.181 0.000 2.156 77 L HA -0.132 4.206 4.340 -0.005 0.000 0.208 77 L C 2.284 179.031 176.870 -0.205 0.000 1.095 77 L CA 1.697 56.399 54.840 -0.229 0.000 0.770 77 L CB -0.805 41.215 42.059 -0.065 0.000 0.914 77 L HN 0.393 nan 8.230 nan 0.000 0.439 78 T N -4.211 110.258 114.554 -0.142 0.000 3.129 78 T HA 0.053 4.401 4.350 -0.005 0.000 0.251 78 T C 0.604 175.240 174.700 -0.107 0.000 1.117 78 T CA -0.123 61.915 62.100 -0.104 0.000 1.034 78 T CB -0.120 68.711 68.868 -0.062 0.000 0.968 78 T HN 0.383 nan 8.240 nan 0.000 0.526 79 E N 0.231 120.339 120.200 -0.154 0.000 2.476 79 E HA -0.168 4.179 4.350 -0.005 0.000 0.251 79 E C 0.190 176.767 176.600 -0.039 0.000 1.130 79 E CA 0.051 56.383 56.400 -0.114 0.000 0.736 79 E CB -2.100 27.535 29.700 -0.108 0.000 1.298 79 E HN 0.838 nan 8.360 nan 0.000 0.400 80 A N 1.434 124.240 122.820 -0.022 0.000 2.450 80 A HA 0.206 4.523 4.320 -0.005 0.000 0.255 80 A C 0.456 178.064 177.584 0.041 0.000 1.096 80 A CA 0.032 52.072 52.037 0.006 0.000 0.778 80 A CB 0.523 19.527 19.000 0.006 0.000 1.031 80 A HN 0.226 nan 8.150 nan 0.000 0.494 81 K N 2.578 123.000 120.400 0.036 0.000 2.416 81 K HA 0.314 4.631 4.320 -0.005 0.000 0.283 81 K C -0.769 175.865 176.600 0.057 0.000 1.037 81 K CA -0.149 56.170 56.287 0.053 0.000 0.995 81 K CB 0.309 32.827 32.500 0.030 0.000 0.938 81 K HN 0.437 nan 8.250 nan 0.000 0.475 82 V N 5.146 125.114 119.914 0.090 0.000 2.406 82 V HA 0.022 4.140 4.120 -0.005 0.000 0.272 82 V C 1.273 177.355 176.094 -0.019 0.000 1.043 82 V CA -0.132 62.203 62.300 0.057 0.000 0.915 82 V CB 1.157 33.063 31.823 0.139 0.000 0.988 82 V HN 0.956 nan 8.190 nan 0.000 0.466 83 E N 4.726 124.908 120.200 -0.031 0.000 2.011 83 E HA 0.048 4.395 4.350 -0.005 0.000 0.191 83 E C 0.311 176.864 176.600 -0.078 0.000 0.979 83 E CA 0.766 57.138 56.400 -0.046 0.000 0.822 83 E CB 0.395 30.075 29.700 -0.033 0.000 0.782 83 E HN 0.642 nan 8.360 nan 0.000 0.459 84 K N -0.039 120.312 120.400 -0.081 0.000 2.395 84 K HA 0.531 4.848 4.320 -0.005 0.000 0.247 84 K C -1.121 175.398 176.600 -0.135 0.000 0.973 84 K CA -0.608 55.619 56.287 -0.100 0.000 0.828 84 K CB 2.282 34.737 32.500 -0.076 0.000 1.272 84 K HN 0.047 nan 8.250 nan 0.000 0.439 85 L N 1.236 122.356 121.223 -0.171 0.000 2.385 85 L HA 0.430 4.767 4.340 -0.005 0.000 0.273 85 L C -0.882 175.881 176.870 -0.178 0.000 0.990 85 L CA -1.000 53.697 54.840 -0.238 0.000 0.821 85 L CB 1.939 43.704 42.059 -0.490 0.000 1.279 85 L HN 0.694 nan 8.230 nan 0.000 0.412 86 c N 5.284 123.764 118.600 -0.201 0.000 2.325 86 c HA 0.748 5.315 4.570 -0.005 0.000 0.347 86 c C 0.110 174.024 174.090 -0.293 0.000 1.263 86 c CA -0.435 55.763 56.329 -0.220 0.000 1.806 86 c CB -0.022 42.336 42.510 -0.254 0.000 2.405 86 c HN 0.597 nan 8.230 nan 0.000 0.537 87 V N 4.794 124.590 119.914 -0.197 0.000 2.789 87 V HA 0.647 4.764 4.120 -0.005 0.000 0.311 87 V C -0.722 175.314 176.094 -0.096 0.000 1.073 87 V CA -0.892 61.333 62.300 -0.125 0.000 0.921 87 V CB 1.563 33.461 31.823 0.124 0.000 1.009 87 V HN 0.921 nan 8.190 nan 0.000 0.426 88 W N 4.503 125.851 121.300 0.080 0.000 2.485 88 W HA 0.269 4.926 4.660 -0.004 0.000 0.315 88 W C 0.694 177.286 176.519 0.121 0.000 1.304 88 W CA -0.049 57.349 57.345 0.087 0.000 1.345 88 W CB 0.699 30.193 29.460 0.057 0.000 1.368 88 W HN 1.023 nan 8.180 nan 0.000 0.497 89 N N 1.639 120.525 118.700 0.309 0.000 2.314 89 N HA -0.159 4.578 4.740 -0.005 0.000 0.200 89 N C 0.648 176.276 175.510 0.197 0.000 1.135 89 N CA 0.114 53.315 53.050 0.252 0.000 0.835 89 N CB -0.600 38.032 38.487 0.242 0.000 0.989 89 N HN 0.287 nan 8.380 nan 0.000 0.478 90 N N 0.214 119.035 118.700 0.202 0.000 2.467 90 N HA -0.057 4.680 4.740 -0.005 0.000 0.184 90 N C -0.240 175.335 175.510 0.109 0.000 1.106 90 N CA 0.401 53.533 53.050 0.137 0.000 0.892 90 N CB 0.181 38.740 38.487 0.120 0.000 0.969 90 N HN 0.069 nan 8.380 nan 0.000 0.454 91 K N 0.227 120.708 120.400 0.134 0.000 2.123 91 K HA 0.428 4.745 4.320 -0.005 0.000 0.248 91 K C -0.564 176.089 176.600 0.087 0.000 0.969 91 K CA -0.366 55.979 56.287 0.097 0.000 0.882 91 K CB 1.345 33.909 32.500 0.106 0.000 1.080 91 K HN -0.106 nan 8.250 nan 0.000 0.441 92 T N 2.942 117.528 114.554 0.052 0.000 2.890 92 T HA 0.347 4.694 4.350 -0.005 0.000 0.295 92 T C -2.414 172.294 174.700 0.012 0.000 0.993 92 T CA -1.325 60.792 62.100 0.027 0.000 0.979 92 T CB 1.554 70.430 68.868 0.015 0.000 0.967 92 T HN 0.290 nan 8.240 nan 0.000 0.441 93 P HA 0.207 nan 4.420 nan 0.000 0.271 93 P C -0.015 177.323 177.300 0.064 0.000 1.233 93 P CA -0.624 62.469 63.100 -0.012 0.000 0.789 93 P CB 0.434 32.111 31.700 -0.040 0.000 0.951 94 N N -0.063 118.687 118.700 0.084 0.000 2.353 94 N HA 0.050 4.787 4.740 -0.005 0.000 0.248 94 N C 0.019 175.711 175.510 0.304 0.000 1.240 94 N CA 0.462 53.650 53.050 0.229 0.000 0.862 94 N CB -0.125 38.549 38.487 0.312 0.000 1.086 94 N HN 0.236 nan 8.380 nan 0.000 0.453 95 S N 1.898 117.789 115.700 0.319 0.000 2.442 95 S HA 0.442 4.909 4.470 -0.005 0.000 0.297 95 S C 0.094 174.883 174.600 0.316 0.000 1.131 95 S CA -0.843 57.557 58.200 0.334 0.000 1.092 95 S CB 0.100 63.522 63.200 0.370 0.000 0.998 95 S HN 0.361 nan 8.310 nan 0.000 0.478 96 I N 4.976 125.662 120.570 0.194 0.000 2.517 96 I HA 0.157 4.325 4.170 -0.005 0.000 0.285 96 I C 1.203 177.296 176.117 -0.040 0.000 1.106 96 I CA -0.179 61.129 61.300 0.013 0.000 1.402 96 I CB 0.969 38.967 38.000 -0.004 0.000 1.399 96 I HN 0.861 nan 8.210 nan 0.000 0.535 97 A N 5.592 128.167 122.820 -0.407 0.000 1.973 97 A HA 0.669 4.986 4.320 -0.005 0.000 0.210 97 A C 0.896 178.253 177.584 -0.378 0.000 1.200 97 A CA 0.803 52.416 52.037 -0.706 0.000 0.707 97 A CB 0.234 18.294 19.000 -1.568 0.000 0.862 97 A HN 0.729 nan 8.150 nan 0.000 0.461 98 A N -1.133 121.504 122.820 -0.304 0.000 2.606 98 A HA 0.704 5.021 4.320 -0.005 0.000 0.293 98 A C -1.248 176.244 177.584 -0.153 0.000 1.082 98 A CA -0.294 51.628 52.037 -0.192 0.000 0.685 98 A CB 0.854 19.743 19.000 -0.185 0.000 1.284 98 A HN 0.600 nan 8.150 nan 0.000 0.408 99 I N 1.007 121.517 120.570 -0.101 0.000 2.647 99 I HA 0.666 4.833 4.170 -0.005 0.000 0.295 99 I C -0.300 175.782 176.117 -0.058 0.000 1.078 99 I CA -0.342 60.910 61.300 -0.080 0.000 1.048 99 I CB 2.283 40.257 38.000 -0.044 0.000 1.239 99 I HN 0.882 nan 8.210 nan 0.000 0.421 100 S N 7.327 122.994 115.700 -0.055 0.000 2.513 100 S HA 0.749 5.216 4.470 -0.005 0.000 0.299 100 S C -0.877 173.708 174.600 -0.025 0.000 1.087 100 S CA -0.863 57.315 58.200 -0.038 0.000 1.012 100 S CB 1.957 65.133 63.200 -0.041 0.000 1.044 100 S HN 0.608 nan 8.310 nan 0.000 0.485 101 M N 2.270 121.861 119.600 -0.014 0.000 2.395 101 M HA 0.778 5.255 4.480 -0.005 0.000 0.307 101 M C -0.400 175.895 176.300 -0.007 0.000 1.091 101 M CA -0.561 54.736 55.300 -0.005 0.000 0.919 101 M CB 2.237 34.840 32.600 0.004 0.000 1.662 101 M HN 1.043 nan 8.290 nan 0.000 0.440 102 A N 0.000 122.817 122.820 -0.006 0.000 2.254 102 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 102 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 102 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486