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 2ef7_1_A DATA FIRST_RESID 2 DATA SEQUENCE EEEIVKEYXK TQVISVTKDA KLNDIAKVXT EKNIGSVIVV DGNKPVGIIT DATA SEQUENCE ERDIVKAIGK GKSLETKAEE FXTASLITIR EDSPITGALA LXRQFNIRHL DATA SEQUENCE PVVDDKGNLK GIISIRDITR AIDDXF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.581 176.600 -0.031 0.000 1.382 2 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 3 E N 1.486 121.677 120.200 -0.015 0.000 2.373 3 E HA 0.078 4.442 4.350 0.024 0.000 0.267 3 E C -0.430 176.172 176.600 0.003 0.000 1.032 3 E CA -0.134 56.260 56.400 -0.011 0.000 0.889 3 E CB 0.696 30.396 29.700 -0.000 0.000 0.984 3 E HN 0.184 nan 8.360 nan 0.000 0.425 4 E N 2.172 122.373 120.200 0.002 0.000 2.373 4 E HA 0.232 4.597 4.350 0.024 0.000 0.263 4 E C 0.102 176.741 176.600 0.065 0.000 1.073 4 E CA -0.181 56.253 56.400 0.057 0.000 0.894 4 E CB 0.945 30.655 29.700 0.017 0.000 1.008 4 E HN 0.424 nan 8.360 nan 0.000 0.420 5 I N -2.102 118.542 120.570 0.122 0.000 2.603 5 I HA 0.259 4.443 4.170 0.024 0.000 0.300 5 I C 1.148 177.354 176.117 0.148 0.000 1.017 5 I CA -0.976 60.382 61.300 0.096 0.000 1.098 5 I CB 1.443 39.481 38.000 0.063 0.000 1.279 5 I HN 0.144 nan 8.210 nan 0.000 0.437 6 V N 3.608 123.583 119.914 0.102 0.000 2.250 6 V HA -0.341 3.793 4.120 0.024 0.000 0.253 6 V C 2.613 178.776 176.094 0.116 0.000 1.065 6 V CA 2.850 65.215 62.300 0.109 0.000 1.039 6 V CB -1.056 30.804 31.823 0.063 0.000 0.647 6 V HN 1.026 nan 8.190 nan 0.000 0.446 7 K N -0.341 120.103 120.400 0.072 0.000 2.107 7 K HA -0.271 4.063 4.320 0.024 0.000 0.211 7 K C 1.944 178.553 176.600 0.015 0.000 1.049 7 K CA 1.993 58.303 56.287 0.038 0.000 0.927 7 K CB -0.135 32.379 32.500 0.023 0.000 0.714 7 K HN 0.457 nan 8.250 nan 0.000 0.452 8 E N -0.690 119.522 120.200 0.020 0.000 2.482 8 E HA -0.025 4.339 4.350 0.024 0.000 0.196 8 E C -0.084 176.289 176.600 -0.379 0.000 1.047 8 E CA 0.652 56.965 56.400 -0.146 0.000 0.869 8 E CB 0.080 29.685 29.700 -0.157 0.000 0.836 8 E HN 0.315 nan 8.360 nan 0.000 0.520 12 T N 0.321 114.880 114.554 0.008 0.000 2.880 12 T HA 0.275 4.640 4.350 0.024 0.000 0.279 12 T C -0.097 174.604 174.700 0.001 0.000 0.990 12 T CA -0.283 61.819 62.100 0.003 0.000 0.938 12 T CB 0.958 69.824 68.868 -0.003 0.000 1.206 12 T HN 0.609 nan 8.240 nan 0.000 0.573 13 Q N -0.938 118.861 119.800 -0.002 0.000 2.463 13 Q HA -0.128 4.226 4.340 0.024 0.000 0.299 13 Q C 0.263 176.261 176.000 -0.003 0.000 1.353 13 Q CA 0.640 56.442 55.803 -0.003 0.000 0.828 13 Q CB -3.011 25.725 28.738 -0.003 0.000 1.157 13 Q HN 0.997 nan 8.270 nan 0.000 0.436 14 V N -2.837 117.075 119.914 -0.003 0.000 2.953 14 V HA 0.561 4.696 4.120 0.024 0.000 0.304 14 V C 0.766 176.854 176.094 -0.009 0.000 1.073 14 V CA -0.980 61.317 62.300 -0.006 0.000 1.064 14 V CB 1.449 33.268 31.823 -0.006 0.000 1.047 14 V HN 0.196 nan 8.190 nan 0.000 0.478 15 I N 3.558 124.121 120.570 -0.012 0.000 2.353 15 I HA 0.570 4.755 4.170 0.024 0.000 0.293 15 I C 0.436 176.542 176.117 -0.018 0.000 0.992 15 I CA 0.358 61.651 61.300 -0.013 0.000 1.268 15 I CB 1.173 39.167 38.000 -0.011 0.000 1.387 15 I HN 1.098 nan 8.210 nan 0.000 0.478 16 S N 6.000 121.690 115.700 -0.018 0.000 2.599 16 S HA 0.905 5.390 4.470 0.024 0.000 0.287 16 S C -0.594 173.993 174.600 -0.021 0.000 1.105 16 S CA -0.649 57.537 58.200 -0.024 0.000 0.899 16 S CB 2.388 65.574 63.200 -0.024 0.000 1.100 16 S HN 0.525 nan 8.310 nan 0.000 0.482 17 V N -1.088 118.808 119.914 -0.029 0.000 2.962 17 V HA 0.878 5.012 4.120 0.024 0.000 0.313 17 V C 0.170 176.245 176.094 -0.032 0.000 1.099 17 V CA -0.440 61.845 62.300 -0.024 0.000 0.971 17 V CB 1.059 32.870 31.823 -0.021 0.000 1.028 17 V HN 1.258 nan 8.190 nan 0.000 0.430 18 T N -0.008 114.532 114.554 -0.023 0.000 2.860 18 T HA 0.275 4.640 4.350 0.024 0.000 0.299 18 T C 0.995 175.674 174.700 -0.034 0.000 1.045 18 T CA 0.212 62.297 62.100 -0.025 0.000 1.071 18 T CB 0.886 69.745 68.868 -0.014 0.000 0.985 18 T HN 1.155 nan 8.240 nan 0.000 0.537 19 K N 0.480 120.858 120.400 -0.038 0.000 2.442 19 K HA -0.116 4.218 4.320 0.024 0.000 0.198 19 K C 0.812 177.394 176.600 -0.030 0.000 1.044 19 K CA 1.440 57.698 56.287 -0.048 0.000 0.948 19 K CB -0.191 32.283 32.500 -0.044 0.000 0.762 19 K HN 0.753 nan 8.250 nan 0.000 0.472 20 D N 0.526 120.919 120.400 -0.012 0.000 2.440 20 D HA 0.127 4.782 4.640 0.024 0.000 0.216 20 D C 0.045 176.357 176.300 0.021 0.000 1.150 20 D CA -0.418 53.586 54.000 0.007 0.000 0.832 20 D CB 0.196 41.001 40.800 0.007 0.000 0.992 20 D HN 0.253 nan 8.370 nan 0.000 0.502 21 A N 0.962 123.792 122.820 0.016 0.000 2.498 21 A HA 0.244 4.578 4.320 0.024 0.000 0.239 21 A C 0.380 178.008 177.584 0.073 0.000 1.068 21 A CA -0.136 51.920 52.037 0.032 0.000 0.766 21 A CB 0.320 19.332 19.000 0.020 0.000 1.003 21 A HN 0.143 nan 8.150 nan 0.000 0.497 22 K N 1.654 122.099 120.400 0.074 0.000 2.185 22 K HA 0.259 4.593 4.320 0.024 0.000 0.271 22 K C 1.129 177.809 176.600 0.132 0.000 1.013 22 K CA -0.440 55.905 56.287 0.097 0.000 0.943 22 K CB 1.101 33.633 32.500 0.053 0.000 0.998 22 K HN 0.684 nan 8.250 nan 0.000 0.468 23 L N 3.113 124.427 121.223 0.153 0.000 2.021 23 L HA -0.340 4.014 4.340 0.024 0.000 0.215 23 L C 2.154 179.060 176.870 0.061 0.000 1.074 23 L CA 1.996 56.908 54.840 0.120 0.000 0.760 23 L CB -0.308 41.649 42.059 -0.171 0.000 0.889 23 L HN 0.826 nan 8.230 nan 0.000 0.433 24 N N -1.007 117.704 118.700 0.019 0.000 2.166 24 N HA -0.248 4.507 4.740 0.024 0.000 0.186 24 N C 1.259 176.785 175.510 0.027 0.000 1.019 24 N CA 1.930 54.987 53.050 0.012 0.000 0.856 24 N CB -0.833 37.653 38.487 -0.001 0.000 0.993 24 N HN 0.441 nan 8.380 nan 0.000 0.426 25 D N 0.967 121.389 120.400 0.037 0.000 2.149 25 D HA 0.025 4.680 4.640 0.024 0.000 0.201 25 D C 2.194 178.518 176.300 0.041 0.000 0.972 25 D CA 0.519 54.539 54.000 0.033 0.000 0.835 25 D CB -0.057 40.761 40.800 0.031 0.000 0.966 25 D HN 0.382 nan 8.370 nan 0.000 0.476 26 I N 1.359 121.968 120.570 0.066 0.000 2.252 26 I HA -0.223 3.961 4.170 0.024 0.000 0.245 26 I C 2.527 178.681 176.117 0.061 0.000 1.102 26 I CA 0.953 62.297 61.300 0.072 0.000 1.385 26 I CB -0.218 37.859 38.000 0.129 0.000 1.064 26 I HN -0.094 nan 8.210 nan 0.000 0.414 27 A N 0.665 123.523 122.820 0.063 0.000 1.933 27 A HA -0.260 4.075 4.320 0.024 0.000 0.218 27 A C 2.381 179.980 177.584 0.026 0.000 1.175 27 A CA 1.870 53.933 52.037 0.042 0.000 0.628 27 A CB -0.516 18.499 19.000 0.026 0.000 0.814 27 A HN 0.369 nan 8.150 nan 0.000 0.444 28 K N -0.312 120.102 120.400 0.023 0.000 2.097 28 K HA -0.018 4.316 4.320 0.024 0.000 0.206 28 K C 0.716 177.324 176.600 0.014 0.000 1.049 28 K CA 0.888 57.184 56.287 0.015 0.000 0.933 28 K CB -0.305 32.203 32.500 0.013 0.000 0.717 28 K HN 0.285 nan 8.250 nan 0.000 0.442 32 E N 1.190 121.394 120.200 0.006 0.000 2.208 32 E HA 0.043 4.407 4.350 0.024 0.000 0.193 32 E C 1.544 178.145 176.600 0.003 0.000 0.988 32 E CA 0.673 57.075 56.400 0.004 0.000 0.828 32 E CB 0.175 29.877 29.700 0.004 0.000 0.763 32 E HN 0.117 nan 8.360 nan 0.000 0.478 33 K N 0.513 120.915 120.400 0.003 0.000 2.367 33 K HA 0.033 4.367 4.320 0.024 0.000 0.194 33 K C 0.194 176.795 176.600 0.001 0.000 1.027 33 K CA -0.020 56.268 56.287 0.002 0.000 1.075 33 K CB 0.138 32.638 32.500 0.001 0.000 0.845 33 K HN 0.001 nan 8.250 nan 0.000 0.529 34 N N 1.593 120.294 118.700 0.002 0.000 2.696 34 N HA -0.183 4.571 4.740 0.024 0.000 0.256 34 N C -0.772 174.738 175.510 0.001 0.000 1.031 34 N CA 0.516 53.567 53.050 0.002 0.000 0.730 34 N CB -1.525 36.963 38.487 0.002 0.000 0.894 34 N HN 0.429 nan 8.380 nan 0.000 0.544 35 I N -4.162 116.408 120.570 -0.000 0.000 2.892 35 I HA 0.744 4.928 4.170 0.024 0.000 0.306 35 I C 1.281 177.394 176.117 -0.006 0.000 1.078 35 I CA -0.794 60.503 61.300 -0.005 0.000 1.032 35 I CB 1.937 39.932 38.000 -0.008 0.000 1.229 35 I HN -0.014 nan 8.210 nan 0.000 0.435 36 G N 1.702 110.494 108.800 -0.013 0.000 3.088 36 G HA2 0.428 4.402 3.960 0.024 0.000 0.217 36 G HA3 0.428 4.402 3.960 0.024 0.000 0.217 36 G C 0.154 175.042 174.900 -0.020 0.000 1.159 36 G CA 0.549 45.642 45.100 -0.013 0.000 0.760 36 G HN 0.946 nan 8.290 nan 0.000 0.550 37 S N -1.607 114.076 115.700 -0.027 0.000 2.611 37 S HA 0.596 5.080 4.470 0.024 0.000 0.270 37 S C -1.188 173.390 174.600 -0.036 0.000 1.131 37 S CA -0.262 57.917 58.200 -0.035 0.000 0.826 37 S CB 1.705 64.867 63.200 -0.064 0.000 1.095 37 S HN 1.083 nan 8.310 nan 0.000 0.461 38 V N -0.966 118.924 119.914 -0.040 0.000 3.049 38 V HA 0.750 4.884 4.120 0.024 0.000 0.309 38 V C -0.950 175.112 176.094 -0.054 0.000 1.148 38 V CA -1.155 61.121 62.300 -0.040 0.000 0.990 38 V CB 1.577 33.383 31.823 -0.029 0.000 1.039 38 V HN 0.960 nan 8.190 nan 0.000 0.430 39 I N 2.665 123.206 120.570 -0.049 0.000 2.428 39 I HA 0.407 4.591 4.170 0.024 0.000 0.289 39 I C 0.170 176.251 176.117 -0.060 0.000 1.019 39 I CA -0.342 60.926 61.300 -0.054 0.000 1.351 39 I CB 1.457 39.433 38.000 -0.040 0.000 1.412 39 I HN 0.503 nan 8.210 nan 0.000 0.513 40 V N 6.980 126.848 119.914 -0.076 0.000 2.407 40 V HA 0.405 4.539 4.120 0.024 0.000 0.278 40 V C 0.240 176.297 176.094 -0.062 0.000 1.037 40 V CA -0.607 61.644 62.300 -0.082 0.000 0.900 40 V CB 1.641 33.393 31.823 -0.118 0.000 0.983 40 V HN 0.581 nan 8.190 nan 0.000 0.459 41 V N 0.929 120.813 119.914 -0.050 0.000 2.919 41 V HA 0.741 4.876 4.120 0.024 0.000 0.316 41 V C -0.802 175.271 176.094 -0.035 0.000 1.077 41 V CA -0.711 61.565 62.300 -0.039 0.000 0.977 41 V CB 2.263 34.068 31.823 -0.030 0.000 1.039 41 V HN 0.762 nan 8.190 nan 0.000 0.441 42 D N 2.301 122.683 120.400 -0.030 0.000 2.454 42 D HA 0.459 5.113 4.640 0.024 0.000 0.247 42 D C 0.763 177.051 176.300 -0.020 0.000 1.129 42 D CA 0.580 54.565 54.000 -0.025 0.000 0.877 42 D CB 0.776 41.561 40.800 -0.026 0.000 1.082 42 D HN 1.588 nan 8.370 nan 0.000 0.537 43 G N 4.676 113.466 108.800 -0.017 0.000 2.350 43 G HA2 -0.337 3.638 3.960 0.024 0.000 0.298 43 G HA3 -0.337 3.638 3.960 0.024 0.000 0.298 43 G C 0.769 175.661 174.900 -0.014 0.000 1.037 43 G CA 0.507 45.599 45.100 -0.013 0.000 1.074 43 G HN 0.705 nan 8.290 nan 0.000 0.511 44 N N -2.301 116.390 118.700 -0.015 0.000 2.972 44 N HA -0.163 4.592 4.740 0.024 0.000 0.225 44 N C 0.502 176.001 175.510 -0.018 0.000 0.883 44 N CA 2.125 55.166 53.050 -0.015 0.000 1.010 44 N CB -0.741 37.739 38.487 -0.012 0.000 1.052 44 N HN 0.824 nan 8.380 nan 0.000 0.598 45 K N 1.400 121.788 120.400 -0.020 0.000 2.213 45 K HA 0.406 4.741 4.320 0.024 0.000 0.270 45 K C -2.589 173.993 176.600 -0.030 0.000 1.002 45 K CA -1.619 54.654 56.287 -0.023 0.000 0.868 45 K CB 1.255 33.742 32.500 -0.022 0.000 1.093 45 K HN -0.124 nan 8.250 nan 0.000 0.454 46 P HA -0.084 nan 4.420 nan 0.000 0.263 46 P C 0.291 177.562 177.300 -0.048 0.000 1.195 46 P CA -0.035 63.040 63.100 -0.041 0.000 0.762 46 P CB 0.540 32.216 31.700 -0.040 0.000 0.799 47 V N 1.004 120.886 119.914 -0.054 0.000 3.432 47 V HA 0.666 4.801 4.120 0.024 0.000 0.298 47 V C 0.591 176.644 176.094 -0.069 0.000 1.464 47 V CA 0.540 62.806 62.300 -0.058 0.000 1.046 47 V CB 0.058 31.849 31.823 -0.053 0.000 0.887 47 V HN 0.659 nan 8.190 nan 0.000 0.441 48 G N -0.265 108.491 108.800 -0.074 0.000 2.325 48 G HA2 0.550 4.525 3.960 0.024 0.000 0.295 48 G HA3 0.550 4.525 3.960 0.024 0.000 0.295 48 G C -2.144 172.704 174.900 -0.087 0.000 1.274 48 G CA 0.001 45.051 45.100 -0.083 0.000 0.857 48 G HN 0.415 nan 8.290 nan 0.000 0.499 49 I N -0.530 119.983 120.570 -0.095 0.000 2.752 49 I HA 0.689 4.874 4.170 0.024 0.000 0.295 49 I C -1.466 174.585 176.117 -0.110 0.000 1.219 49 I CA -1.318 59.927 61.300 -0.091 0.000 1.030 49 I CB 2.098 40.057 38.000 -0.068 0.000 1.259 49 I HN 0.480 nan 8.210 nan 0.000 0.423 50 I N 6.029 126.536 120.570 -0.106 0.000 2.418 50 I HA 0.340 4.524 4.170 0.024 0.000 0.287 50 I C 0.023 176.126 176.117 -0.024 0.000 1.008 50 I CA -0.322 60.923 61.300 -0.092 0.000 1.104 50 I CB 2.124 40.037 38.000 -0.145 0.000 1.264 50 I HN 0.586 nan 8.210 nan 0.000 0.438 51 T N 0.368 114.926 114.554 0.007 0.000 2.937 51 T HA 0.372 4.737 4.350 0.024 0.000 0.283 51 T C 0.871 175.599 174.700 0.046 0.000 1.012 51 T CA -0.710 61.397 62.100 0.011 0.000 0.997 51 T CB 1.648 70.517 68.868 0.002 0.000 1.136 51 T HN 0.565 nan 8.240 nan 0.000 0.551 52 E N -0.084 120.135 120.200 0.031 0.000 2.118 52 E HA -0.191 4.173 4.350 0.024 0.000 0.195 52 E C 2.244 178.871 176.600 0.045 0.000 0.992 52 E CA 0.972 57.394 56.400 0.038 0.000 0.804 52 E CB -0.107 29.605 29.700 0.021 0.000 0.741 52 E HN 0.613 nan 8.360 nan 0.000 0.458 53 R N 1.020 121.543 120.500 0.039 0.000 2.096 53 R HA -0.156 4.198 4.340 0.024 0.000 0.235 53 R C 1.615 177.953 176.300 0.063 0.000 1.127 53 R CA 1.672 57.796 56.100 0.040 0.000 0.968 53 R CB 0.072 30.390 30.300 0.031 0.000 0.861 53 R HN 0.071 nan 8.270 nan 0.000 0.440 54 D N 0.431 120.887 120.400 0.094 0.000 2.144 54 D HA -0.155 4.499 4.640 0.024 0.000 0.199 54 D C 1.902 178.341 176.300 0.232 0.000 0.984 54 D CA 1.242 55.343 54.000 0.168 0.000 0.834 54 D CB -0.050 40.855 40.800 0.175 0.000 0.955 54 D HN 0.355 nan 8.370 nan 0.000 0.465 55 I N 0.498 121.183 120.570 0.191 0.000 2.202 55 I HA -0.215 3.969 4.170 0.024 0.000 0.242 55 I C 2.434 178.530 176.117 -0.035 0.000 1.091 55 I CA 0.615 61.961 61.300 0.077 0.000 1.368 55 I CB -0.133 37.917 38.000 0.084 0.000 1.058 55 I HN -0.120 nan 8.210 nan 0.000 0.410 56 V N 0.942 120.857 119.914 0.002 0.000 2.407 56 V HA -0.308 3.826 4.120 0.024 0.000 0.248 56 V C 2.484 178.566 176.094 -0.020 0.000 1.055 56 V CA 1.907 64.198 62.300 -0.016 0.000 1.049 56 V CB -0.662 31.161 31.823 0.000 0.000 0.662 56 V HN 0.371 nan 8.190 nan 0.000 0.455 57 K N 0.338 120.741 120.400 0.005 0.000 2.026 57 K HA -0.144 4.191 4.320 0.024 0.000 0.208 57 K C 2.190 178.779 176.600 -0.018 0.000 1.048 57 K CA 1.572 57.864 56.287 0.009 0.000 0.929 57 K CB -0.478 32.047 32.500 0.041 0.000 0.713 57 K HN 0.423 nan 8.250 nan 0.000 0.439 58 A N 0.731 123.520 122.820 -0.052 0.000 1.933 58 A HA -0.137 4.197 4.320 0.024 0.000 0.218 58 A C 2.110 179.605 177.584 -0.147 0.000 1.175 58 A CA 1.566 53.523 52.037 -0.135 0.000 0.628 58 A CB -0.618 18.144 19.000 -0.396 0.000 0.814 58 A HN 0.344 nan 8.150 nan 0.000 0.444 59 I N -0.426 120.057 120.570 -0.145 0.000 2.252 59 I HA -0.162 4.022 4.170 0.024 0.000 0.245 59 I C 2.613 178.690 176.117 -0.067 0.000 1.102 59 I CA 1.084 62.317 61.300 -0.111 0.000 1.385 59 I CB -0.579 37.363 38.000 -0.096 0.000 1.064 59 I HN 0.389 nan 8.210 nan 0.000 0.414 60 G N 0.796 109.567 108.800 -0.049 0.000 2.498 60 G HA2 -0.163 3.811 3.960 0.024 0.000 0.219 60 G HA3 -0.163 3.811 3.960 0.024 0.000 0.219 60 G C 1.450 176.335 174.900 -0.026 0.000 1.119 60 G CA 0.455 45.537 45.100 -0.030 0.000 0.766 60 G HN 0.188 nan 8.290 nan 0.000 0.552 61 K N 0.146 120.527 120.400 -0.032 0.000 2.397 61 K HA 0.222 4.556 4.320 0.024 0.000 0.202 61 K C 1.467 178.049 176.600 -0.030 0.000 1.022 61 K CA 0.315 56.588 56.287 -0.023 0.000 1.141 61 K CB 0.444 32.936 32.500 -0.014 0.000 0.857 61 K HN 0.297 nan 8.250 nan 0.000 0.514 62 G N 1.998 110.774 108.800 -0.040 0.000 2.148 62 G HA2 -0.260 3.714 3.960 0.024 0.000 0.254 62 G HA3 -0.260 3.714 3.960 0.024 0.000 0.254 62 G C -0.014 174.856 174.900 -0.051 0.000 0.981 62 G CA 0.034 45.111 45.100 -0.040 0.000 0.670 62 G HN 0.176 nan 8.290 nan 0.000 0.528 63 K N 1.193 121.549 120.400 -0.074 0.000 2.355 63 K HA 0.414 4.748 4.320 0.024 0.000 0.270 63 K C 1.200 177.740 176.600 -0.100 0.000 1.003 63 K CA 0.511 56.743 56.287 -0.092 0.000 0.957 63 K CB 1.200 33.611 32.500 -0.148 0.000 0.939 63 K HN 0.617 nan 8.250 nan 0.000 0.482 64 S N 1.514 117.167 115.700 -0.078 0.000 2.655 64 S HA 0.198 4.682 4.470 0.024 0.000 0.265 64 S C 1.472 176.020 174.600 -0.087 0.000 1.240 64 S CA -0.714 57.445 58.200 -0.067 0.000 0.986 64 S CB 0.410 63.587 63.200 -0.039 0.000 0.985 64 S HN 0.533 nan 8.310 nan 0.000 0.562 65 L N -0.022 121.163 121.223 -0.063 0.000 2.362 65 L HA 0.027 4.382 4.340 0.024 0.000 0.219 65 L C 1.784 178.634 176.870 -0.032 0.000 1.134 65 L CA 1.022 55.828 54.840 -0.057 0.000 0.807 65 L CB -0.660 41.377 42.059 -0.036 0.000 0.927 65 L HN 0.675 nan 8.230 nan 0.000 0.447 66 E N -0.996 119.192 120.200 -0.021 0.000 2.479 66 E HA 0.019 4.383 4.350 0.024 0.000 0.193 66 E C 0.429 177.044 176.600 0.025 0.000 1.049 66 E CA -0.027 56.376 56.400 0.005 0.000 0.870 66 E CB 0.110 29.812 29.700 0.005 0.000 0.944 66 E HN 0.176 nan 8.360 nan 0.000 0.492 67 T N 2.384 116.942 114.554 0.007 0.000 2.866 67 T HA -0.014 4.350 4.350 0.024 0.000 0.293 67 T C 0.311 175.123 174.700 0.186 0.000 1.005 67 T CA 0.318 62.451 62.100 0.055 0.000 1.162 67 T CB 0.366 69.210 68.868 -0.040 0.000 0.968 67 T HN 0.001 nan 8.240 nan 0.000 0.530 68 K N 1.979 122.486 120.400 0.178 0.000 2.295 68 K HA 0.357 4.691 4.320 0.024 0.000 0.270 68 K C 1.594 178.322 176.600 0.212 0.000 1.011 68 K CA -0.367 56.019 56.287 0.165 0.000 0.953 68 K CB 0.544 33.092 32.500 0.080 0.000 0.956 68 K HN 0.624 nan 8.250 nan 0.000 0.477 69 A N 2.925 125.779 122.820 0.056 0.000 1.884 69 A HA -0.273 4.061 4.320 0.024 0.000 0.219 69 A C 1.943 179.324 177.584 -0.339 0.000 1.197 69 A CA 2.209 54.087 52.037 -0.266 0.000 0.637 69 A CB -0.728 18.156 19.000 -0.194 0.000 0.827 69 A HN 0.969 nan 8.150 nan 0.000 0.450 70 E N -0.010 120.106 120.200 -0.140 0.000 2.331 70 E HA -0.228 4.136 4.350 0.024 0.000 0.199 70 E C 1.357 177.922 176.600 -0.058 0.000 1.008 70 E CA 1.367 57.704 56.400 -0.106 0.000 0.843 70 E CB -0.386 29.283 29.700 -0.052 0.000 0.761 70 E HN 0.795 nan 8.360 nan 0.000 0.507 71 E N 0.161 120.375 120.200 0.024 0.000 2.371 71 E HA 0.056 4.421 4.350 0.024 0.000 0.194 71 E C 0.310 177.029 176.600 0.199 0.000 1.012 71 E CA 0.402 56.871 56.400 0.116 0.000 0.860 71 E CB -0.016 29.785 29.700 0.169 0.000 0.811 71 E HN 0.409 nan 8.360 nan 0.000 0.502 75 A N 2.466 125.257 122.820 -0.048 0.000 2.440 75 A HA 0.793 5.127 4.320 0.024 0.000 0.251 75 A C 0.495 178.049 177.584 -0.051 0.000 1.089 75 A CA -0.118 51.888 52.037 -0.052 0.000 0.779 75 A CB 0.443 19.421 19.000 -0.038 0.000 1.022 75 A HN 0.990 nan 8.150 nan 0.000 0.492 76 S N 1.421 117.083 115.700 -0.064 0.000 2.570 76 S HA 0.419 4.903 4.470 0.024 0.000 0.286 76 S C -0.364 174.180 174.600 -0.094 0.000 1.143 76 S CA -0.612 57.538 58.200 -0.084 0.000 0.921 76 S CB 0.349 63.498 63.200 -0.085 0.000 1.108 76 S HN 0.652 nan 8.310 nan 0.000 0.456 77 L N 4.064 125.217 121.223 -0.117 0.000 2.766 77 L HA 0.431 4.786 4.340 0.024 0.000 0.242 77 L C -0.162 176.619 176.870 -0.149 0.000 1.136 77 L CA -0.276 54.500 54.840 -0.107 0.000 0.933 77 L CB 0.305 42.315 42.059 -0.082 0.000 1.241 77 L HN 0.581 nan 8.230 nan 0.000 0.522 78 I N 1.794 122.225 120.570 -0.231 0.000 2.587 78 I HA 0.108 4.292 4.170 0.024 0.000 0.284 78 I C 0.750 176.767 176.117 -0.168 0.000 1.134 78 I CA 0.828 61.942 61.300 -0.310 0.000 1.410 78 I CB -0.139 37.536 38.000 -0.541 0.000 1.392 78 I HN 0.157 nan 8.210 nan 0.000 0.545 79 T N 4.093 118.577 114.554 -0.116 0.000 2.841 79 T HA 0.783 5.148 4.350 0.024 0.000 0.296 79 T C -0.798 173.883 174.700 -0.032 0.000 1.166 79 T CA -0.768 61.296 62.100 -0.060 0.000 1.007 79 T CB 2.338 71.179 68.868 -0.044 0.000 1.253 79 T HN 0.306 nan 8.240 nan 0.000 0.511 80 I N 0.178 120.742 120.570 -0.011 0.000 2.619 80 I HA 0.538 4.723 4.170 0.024 0.000 0.292 80 I C -0.341 175.780 176.117 0.008 0.000 1.100 80 I CA -0.983 60.320 61.300 0.005 0.000 1.043 80 I CB 2.190 40.200 38.000 0.016 0.000 1.239 80 I HN 0.739 nan 8.210 nan 0.000 0.420 81 R N 5.132 125.638 120.500 0.011 0.000 2.594 81 R HA 0.176 4.530 4.340 0.024 0.000 0.272 81 R C 0.930 177.241 176.300 0.017 0.000 1.074 81 R CA 0.012 56.118 56.100 0.011 0.000 1.105 81 R CB 0.533 30.839 30.300 0.010 0.000 1.008 81 R HN 0.731 nan 8.270 nan 0.000 0.472 82 E N 1.051 121.260 120.200 0.016 0.000 2.268 82 E HA -0.192 4.172 4.350 0.024 0.000 0.195 82 E C 0.079 176.695 176.600 0.025 0.000 0.995 82 E CA 1.000 57.414 56.400 0.022 0.000 0.836 82 E CB 0.087 29.797 29.700 0.017 0.000 0.763 82 E HN 0.485 nan 8.360 nan 0.000 0.491 83 D N 1.050 121.462 120.400 0.020 0.000 2.349 83 D HA 0.060 4.714 4.640 0.024 0.000 0.224 83 D C -0.029 176.285 176.300 0.022 0.000 1.029 83 D CA 0.249 54.261 54.000 0.020 0.000 0.879 83 D CB 0.232 41.040 40.800 0.014 0.000 0.906 83 D HN 0.017 nan 8.370 nan 0.000 0.528 84 S N 1.773 117.488 115.700 0.024 0.000 2.572 84 S HA 0.205 4.690 4.470 0.024 0.000 0.279 84 S C -2.285 172.331 174.600 0.027 0.000 1.341 84 S CA -0.952 57.262 58.200 0.024 0.000 1.043 84 S CB 1.205 64.420 63.200 0.024 0.000 0.887 84 S HN 0.007 nan 8.310 nan 0.000 0.516 85 P HA 0.186 nan 4.420 nan 0.000 0.272 85 P C 1.066 178.373 177.300 0.013 0.000 1.223 85 P CA -0.500 62.611 63.100 0.018 0.000 0.784 85 P CB 0.365 32.072 31.700 0.012 0.000 0.923 86 I N 1.540 122.110 120.570 -0.000 0.000 2.145 86 I HA -0.252 3.932 4.170 0.024 0.000 0.244 86 I C 2.129 178.234 176.117 -0.019 0.000 1.075 86 I CA 2.613 63.897 61.300 -0.026 0.000 1.332 86 I CB -2.051 35.893 38.000 -0.092 0.000 1.033 86 I HN 0.429 nan 8.210 nan 0.000 0.410 87 T N -1.398 113.149 114.554 -0.012 0.000 2.929 87 T HA -0.064 4.301 4.350 0.024 0.000 0.271 87 T C 1.986 176.690 174.700 0.006 0.000 1.085 87 T CA 1.107 63.205 62.100 -0.003 0.000 1.125 87 T CB -0.999 67.871 68.868 0.003 0.000 0.874 87 T HN 0.394 nan 8.240 nan 0.000 0.494 88 G N 1.330 110.136 108.800 0.011 0.000 2.404 88 G HA2 0.087 4.061 3.960 0.024 0.000 0.215 88 G HA3 0.087 4.061 3.960 0.024 0.000 0.215 88 G C 1.915 176.831 174.900 0.026 0.000 1.174 88 G CA 0.681 45.793 45.100 0.020 0.000 0.780 88 G HN 0.711 nan 8.290 nan 0.000 0.537 89 A N 0.397 123.230 122.820 0.021 0.000 1.933 89 A HA 0.050 4.384 4.320 0.024 0.000 0.218 89 A C 2.349 179.947 177.584 0.024 0.000 1.175 89 A CA 1.683 53.735 52.037 0.025 0.000 0.628 89 A CB -0.439 18.572 19.000 0.018 0.000 0.814 89 A HN 0.429 nan 8.150 nan 0.000 0.444 90 L N -0.166 121.063 121.223 0.010 0.000 2.017 90 L HA -0.080 4.274 4.340 0.024 0.000 0.208 90 L C 2.667 179.548 176.870 0.017 0.000 1.073 90 L CA 2.261 57.104 54.840 0.005 0.000 0.745 90 L CB -0.822 41.232 42.059 -0.007 0.000 0.894 90 L HN 0.338 nan 8.230 nan 0.000 0.432 91 A N -0.843 121.990 122.820 0.021 0.000 1.933 91 A HA -0.066 4.268 4.320 0.024 0.000 0.218 91 A C 1.399 179.013 177.584 0.050 0.000 1.175 91 A CA 0.961 53.012 52.037 0.023 0.000 0.628 91 A CB -0.783 18.229 19.000 0.020 0.000 0.814 91 A HN 0.358 nan 8.150 nan 0.000 0.444 95 Q N 0.541 120.307 119.800 -0.057 0.000 2.112 95 Q HA -0.081 4.273 4.340 0.024 0.000 0.206 95 Q C 0.482 176.233 176.000 -0.415 0.000 0.987 95 Q CA 1.972 57.628 55.803 -0.244 0.000 0.858 95 Q CB 0.056 28.608 28.738 -0.311 0.000 0.905 95 Q HN 0.262 nan 8.270 nan 0.000 0.420 96 F N -0.084 119.865 119.950 -0.001 0.000 2.639 96 F HA 0.237 4.777 4.527 0.023 0.000 0.302 96 F C 0.277 176.079 175.800 0.003 0.000 1.097 96 F CA -0.200 57.802 58.000 0.002 0.000 1.294 96 F CB 0.127 39.130 39.000 0.005 0.000 1.027 96 F HN 0.052 nan 8.300 nan 0.000 0.550 97 N N 2.100 120.860 118.700 0.100 0.000 2.705 97 N HA -0.232 4.523 4.740 0.024 0.000 0.255 97 N C -0.753 174.808 175.510 0.084 0.000 1.008 97 N CA 0.760 53.849 53.050 0.066 0.000 0.742 97 N CB -1.013 37.498 38.487 0.040 0.000 0.906 97 N HN 0.532 nan 8.380 nan 0.000 0.541 98 I N -3.719 116.908 120.570 0.095 0.000 2.730 98 I HA 0.492 4.676 4.170 0.024 0.000 0.298 98 I C 0.797 176.929 176.117 0.026 0.000 1.089 98 I CA -1.161 60.186 61.300 0.079 0.000 1.041 98 I CB 2.130 40.190 38.000 0.099 0.000 1.235 98 I HN -0.128 nan 8.210 nan 0.000 0.423 99 R N 0.942 121.439 120.500 -0.006 0.000 2.280 99 R HA 0.247 4.601 4.340 0.024 0.000 0.195 99 R C -0.532 175.494 176.300 -0.456 0.000 0.935 99 R CA 0.279 56.256 56.100 -0.204 0.000 1.033 99 R CB 0.012 30.165 30.300 -0.244 0.000 0.964 99 R HN 0.672 nan 8.270 nan 0.000 0.489 100 H N -0.908 118.173 119.070 0.018 0.000 2.851 100 H HA 0.491 5.060 4.556 0.020 0.000 0.372 100 H C -1.189 174.141 175.328 0.003 0.000 1.158 100 H CA -0.614 55.440 56.048 0.011 0.000 1.159 100 H CB 2.087 31.853 29.762 0.007 0.000 1.757 100 H HN -0.157 nan 8.280 nan 0.000 0.546 101 L N 2.893 124.184 121.223 0.113 0.000 2.470 101 L HA 0.410 4.764 4.340 0.024 0.000 0.268 101 L C -2.675 174.218 176.870 0.038 0.000 0.964 101 L CA -2.052 52.817 54.840 0.049 0.000 0.839 101 L CB 2.787 44.861 42.059 0.026 0.000 1.276 101 L HN 0.385 nan 8.230 nan 0.000 0.403 102 P HA 0.126 nan 4.420 nan 0.000 0.271 102 P C -1.019 176.282 177.300 0.003 0.000 1.218 102 P CA -0.186 62.916 63.100 0.003 0.000 0.780 102 P CB 0.990 32.679 31.700 -0.018 0.000 0.901 103 V N 3.875 123.793 119.914 0.008 0.000 2.459 103 V HA 0.472 4.606 4.120 0.024 0.000 0.295 103 V C 0.446 176.541 176.094 0.002 0.000 1.029 103 V CA -0.570 61.735 62.300 0.009 0.000 0.874 103 V CB 1.735 33.571 31.823 0.020 0.000 0.985 103 V HN 0.396 nan 8.190 nan 0.000 0.438 104 V N 0.837 120.751 119.914 -0.000 0.000 3.113 104 V HA 0.837 4.971 4.120 0.024 0.000 0.316 104 V C -0.476 175.618 176.094 0.000 0.000 1.125 104 V CA -0.854 61.444 62.300 -0.003 0.000 1.026 104 V CB 2.043 33.861 31.823 -0.009 0.000 1.080 104 V HN 0.836 nan 8.190 nan 0.000 0.444 105 D N 0.457 120.857 120.400 -0.001 0.000 2.506 105 D HA 0.176 4.830 4.640 0.024 0.000 0.272 105 D C 0.913 177.213 176.300 -0.000 0.000 1.214 105 D CA 0.093 54.093 54.000 0.000 0.000 1.067 105 D CB 0.190 40.989 40.800 -0.001 0.000 1.117 105 D HN 0.724 nan 8.370 nan 0.000 0.578 106 D N -0.586 119.814 120.400 0.001 0.000 2.265 106 D HA -0.201 4.454 4.640 0.024 0.000 0.208 106 D C 0.891 177.190 176.300 -0.001 0.000 0.977 106 D CA 0.806 54.807 54.000 0.001 0.000 0.871 106 D CB -0.058 40.743 40.800 0.001 0.000 0.925 106 D HN 0.173 nan 8.370 nan 0.000 0.485 107 K N -0.372 120.027 120.400 -0.002 0.000 2.404 107 K HA 0.171 4.506 4.320 0.024 0.000 0.194 107 K C 1.433 178.029 176.600 -0.006 0.000 1.023 107 K CA 0.629 56.914 56.287 -0.004 0.000 1.094 107 K CB 0.748 33.246 32.500 -0.004 0.000 0.841 107 K HN 0.395 nan 8.250 nan 0.000 0.523 108 G N 1.649 110.446 108.800 -0.006 0.000 2.175 108 G HA2 -0.212 3.762 3.960 0.024 0.000 0.244 108 G HA3 -0.212 3.762 3.960 0.024 0.000 0.244 108 G C -0.046 174.847 174.900 -0.011 0.000 0.982 108 G CA -0.360 44.735 45.100 -0.009 0.000 0.641 108 G HN 0.259 nan 8.290 nan 0.000 0.527 109 N N 0.424 119.118 118.700 -0.009 0.000 2.530 109 N HA 0.393 5.147 4.740 0.024 0.000 0.273 109 N C 0.320 175.825 175.510 -0.009 0.000 1.173 109 N CA -0.439 52.606 53.050 -0.010 0.000 0.967 109 N CB 1.601 40.084 38.487 -0.008 0.000 1.109 109 N HN 0.306 nan 8.380 nan 0.000 0.453 110 L N 2.440 123.656 121.223 -0.011 0.000 2.540 110 L HA -0.020 4.334 4.340 0.024 0.000 0.276 110 L C 1.067 177.933 176.870 -0.007 0.000 1.212 110 L CA 0.983 55.817 54.840 -0.011 0.000 0.893 110 L CB 0.350 42.400 42.059 -0.014 0.000 1.138 110 L HN 0.433 nan 8.230 nan 0.000 0.491 111 K N 3.326 123.725 120.400 -0.003 0.000 2.511 111 K HA 0.483 4.817 4.320 0.024 0.000 0.206 111 K C 0.373 176.975 176.600 0.003 0.000 1.333 111 K CA 0.585 56.872 56.287 -0.000 0.000 0.957 111 K CB 1.211 33.712 32.500 0.002 0.000 1.172 111 K HN 0.806 nan 8.250 nan 0.000 0.547 112 G N 0.695 109.499 108.800 0.006 0.000 2.341 112 G HA2 0.379 4.353 3.960 0.024 0.000 0.299 112 G HA3 0.379 4.353 3.960 0.024 0.000 0.299 112 G C -1.874 173.038 174.900 0.020 0.000 1.274 112 G CA -0.616 44.492 45.100 0.013 0.000 0.853 112 G HN -0.103 nan 8.290 nan 0.000 0.493 113 I N 0.480 121.070 120.570 0.034 0.000 2.569 113 I HA 0.560 4.745 4.170 0.024 0.000 0.290 113 I C -1.047 175.115 176.117 0.075 0.000 1.088 113 I CA -0.680 60.652 61.300 0.053 0.000 1.047 113 I CB 1.509 39.541 38.000 0.054 0.000 1.237 113 I HN 0.582 nan 8.210 nan 0.000 0.421 114 I N 5.607 126.225 120.570 0.080 0.000 2.474 114 I HA 0.537 4.721 4.170 0.024 0.000 0.294 114 I C 0.060 176.214 176.117 0.063 0.000 1.005 114 I CA 0.229 61.575 61.300 0.076 0.000 1.113 114 I CB 1.636 39.672 38.000 0.061 0.000 1.289 114 I HN 0.699 nan 8.210 nan 0.000 0.436 115 S N 5.810 121.531 115.700 0.034 0.000 2.648 115 S HA 0.416 4.901 4.470 0.024 0.000 0.305 115 S C 0.843 175.383 174.600 -0.099 0.000 1.094 115 S CA -0.653 57.490 58.200 -0.095 0.000 0.983 115 S CB 1.381 64.521 63.200 -0.101 0.000 1.101 115 S HN 0.712 nan 8.310 nan 0.000 0.514 116 I N 1.116 121.585 120.570 -0.168 0.000 2.335 116 I HA -0.102 4.082 4.170 0.024 0.000 0.251 116 I C 2.280 178.356 176.117 -0.067 0.000 1.129 116 I CA 1.468 62.706 61.300 -0.103 0.000 1.402 116 I CB -0.350 37.584 38.000 -0.111 0.000 1.069 116 I HN 0.608 nan 8.210 nan 0.000 0.424 117 R N 0.539 121.003 120.500 -0.060 0.000 2.115 117 R HA -0.072 4.282 4.340 0.024 0.000 0.226 117 R C 1.816 178.118 176.300 0.003 0.000 1.100 117 R CA 1.150 57.239 56.100 -0.018 0.000 0.980 117 R CB -1.141 29.161 30.300 0.002 0.000 0.875 117 R HN 0.452 nan 8.270 nan 0.000 0.445 118 D N 0.677 121.086 120.400 0.015 0.000 2.144 118 D HA -0.074 4.581 4.640 0.024 0.000 0.200 118 D C 2.016 178.297 176.300 -0.032 0.000 0.978 118 D CA 0.828 54.863 54.000 0.058 0.000 0.833 118 D CB -0.010 40.849 40.800 0.100 0.000 0.961 118 D HN 0.210 nan 8.370 nan 0.000 0.470 119 I N 1.294 121.827 120.570 -0.062 0.000 2.202 119 I HA -0.237 3.948 4.170 0.024 0.000 0.242 119 I C 2.603 178.652 176.117 -0.114 0.000 1.091 119 I CA 1.519 62.751 61.300 -0.113 0.000 1.368 119 I CB -0.565 37.393 38.000 -0.071 0.000 1.058 119 I HN 0.069 nan 8.210 nan 0.000 0.410 120 T N -1.057 113.460 114.554 -0.062 0.000 2.867 120 T HA -0.209 4.156 4.350 0.024 0.000 0.268 120 T C 1.954 176.636 174.700 -0.030 0.000 1.057 120 T CA 0.970 63.047 62.100 -0.039 0.000 1.136 120 T CB -0.415 68.440 68.868 -0.022 0.000 0.874 120 T HN 0.311 nan 8.240 nan 0.000 0.466 121 R N 1.372 121.857 120.500 -0.025 0.000 2.092 121 R HA 0.124 4.479 4.340 0.024 0.000 0.231 121 R C 2.678 178.962 176.300 -0.027 0.000 1.119 121 R CA 1.206 57.320 56.100 0.023 0.000 0.970 121 R CB -0.703 29.655 30.300 0.098 0.000 0.864 121 R HN 0.455 nan 8.270 nan 0.000 0.440 122 A N 1.222 123.871 122.820 -0.285 0.000 1.933 122 A HA -0.105 4.230 4.320 0.024 0.000 0.218 122 A C 2.015 179.471 177.584 -0.214 0.000 1.175 122 A CA 1.047 52.699 52.037 -0.642 0.000 0.628 122 A CB -0.325 17.938 19.000 -1.227 0.000 0.814 122 A HN 0.274 nan 8.150 nan 0.000 0.444 123 I N 0.418 120.937 120.570 -0.085 0.000 2.202 123 I HA -0.187 3.997 4.170 0.024 0.000 0.242 123 I C 1.878 178.125 176.117 0.216 0.000 1.091 123 I CA 1.721 63.084 61.300 0.106 0.000 1.368 123 I CB -1.705 36.344 38.000 0.081 0.000 1.058 123 I HN 0.263 nan 8.210 nan 0.000 0.410 124 D N 0.854 121.322 120.400 0.113 0.000 2.123 124 D HA -0.135 4.520 4.640 0.024 0.000 0.196 124 D C 0.806 177.187 176.300 0.135 0.000 0.992 124 D CA 1.015 55.090 54.000 0.126 0.000 0.833 124 D CB -0.197 40.647 40.800 0.073 0.000 0.954 124 D HN 0.290 nan 8.370 nan 0.000 0.455 127 F N 0.000 119.953 119.950 0.005 0.000 2.286 127 F HA 0.000 4.538 4.527 0.019 0.000 0.279 127 F CA 0.000 58.001 58.000 0.002 0.000 1.383 127 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574