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 2g2p_1_C DATA FIRST_RESID 3 DATA SEQUENCE QNILSVHILN QQTGKPAADV TVTLEKKADN GWLQLNTAKT DKDGRIKALW DATA SEQUENCE PEQTATTGDY RVVFKTGDYF KKQNLESFFP EIPVEFHINK VNEHYHVPLL DATA SEQUENCE LSQYGYSTYR GS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.930 176.000 -0.116 0.000 1.003 3 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 3 Q CB 0.000 28.495 28.738 -0.406 0.000 1.108 4 N N 1.583 120.257 118.700 -0.042 0.000 2.530 4 N HA 0.271 5.011 4.740 0.000 0.000 0.277 4 N C 0.991 176.602 175.510 0.167 0.000 1.168 4 N CA 0.044 53.129 53.050 0.059 0.000 0.979 4 N CB 0.649 39.172 38.487 0.061 0.000 1.141 4 N HN 0.791 nan 8.380 nan 0.000 0.459 5 I N 1.697 122.284 120.570 0.027 0.000 2.248 5 I HA -0.113 4.057 4.170 0.000 0.000 0.248 5 I C -0.178 175.991 176.117 0.087 0.000 1.107 5 I CA 1.304 62.587 61.300 -0.027 0.000 1.373 5 I CB 0.155 37.891 38.000 -0.439 0.000 1.055 5 I HN 0.461 nan 8.210 nan 0.000 0.418 6 L N 0.320 121.623 121.223 0.132 0.000 2.482 6 L HA 0.470 4.810 4.340 0.000 0.000 0.269 6 L C -1.025 175.886 176.870 0.068 0.000 0.967 6 L CA -0.057 54.868 54.840 0.141 0.000 0.851 6 L CB 1.656 43.920 42.059 0.341 0.000 1.242 6 L HN -0.090 nan 8.230 nan 0.000 0.404 7 S N 3.567 119.228 115.700 -0.064 0.000 2.536 7 S HA 0.931 5.401 4.470 0.000 0.000 0.298 7 S C -0.742 173.834 174.600 -0.040 0.000 1.083 7 S CA -0.578 57.541 58.200 -0.136 0.000 0.995 7 S CB 2.086 65.022 63.200 -0.439 0.000 1.058 7 S HN 0.712 nan 8.310 nan 0.000 0.488 8 V N 0.005 119.964 119.914 0.075 0.000 2.962 8 V HA 0.833 4.953 4.120 0.000 0.000 0.313 8 V C -0.952 175.312 176.094 0.285 0.000 1.099 8 V CA -0.760 61.661 62.300 0.201 0.000 0.971 8 V CB 1.902 33.839 31.823 0.190 0.000 1.028 8 V HN 1.134 nan 8.190 nan 0.000 0.430 9 H N 2.088 121.267 119.070 0.182 0.000 3.008 9 H HA 0.761 5.317 4.556 0.000 0.000 0.354 9 H C -1.924 173.382 175.328 -0.036 0.000 1.252 9 H CA -1.282 54.819 56.048 0.088 0.000 1.117 9 H CB 2.354 32.173 29.762 0.096 0.000 1.857 9 H HN 0.747 nan 8.280 nan 0.000 0.547 10 I N 2.021 122.598 120.570 0.012 0.000 2.498 10 I HA 0.243 4.413 4.170 0.000 0.000 0.290 10 I C -1.076 175.024 176.117 -0.028 0.000 1.032 10 I CA -0.945 60.255 61.300 -0.167 0.000 1.073 10 I CB 2.467 40.313 38.000 -0.256 0.000 1.251 10 I HN 0.332 nan 8.210 nan 0.000 0.426 11 L N 6.601 127.804 121.223 -0.033 0.000 2.333 11 L HA 0.489 4.829 4.340 0.000 0.000 0.280 11 L C -0.279 176.597 176.870 0.009 0.000 1.004 11 L CA -0.203 54.654 54.840 0.028 0.000 0.820 11 L CB 1.376 43.488 42.059 0.088 0.000 1.247 11 L HN 0.499 nan 8.230 nan 0.000 0.416 12 N N 3.772 122.492 118.700 0.035 0.000 2.402 12 N HA 0.085 4.825 4.740 0.000 0.000 0.252 12 N C 0.351 175.939 175.510 0.129 0.000 1.118 12 N CA 0.249 53.366 53.050 0.111 0.000 0.945 12 N CB 0.895 39.482 38.487 0.166 0.000 1.147 12 N HN 0.769 nan 8.380 nan 0.000 0.495 13 Q N 1.872 121.756 119.800 0.139 0.000 2.500 13 Q HA -0.078 4.262 4.340 0.000 0.000 0.213 13 Q C 0.812 176.887 176.000 0.125 0.000 0.974 13 Q CA 0.864 56.739 55.803 0.120 0.000 0.918 13 Q CB 0.318 29.126 28.738 0.116 0.000 0.980 13 Q HN 0.715 nan 8.270 nan 0.000 0.505 14 Q N -0.574 119.323 119.800 0.161 0.000 2.339 14 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 14 Q C 1.781 177.853 176.000 0.120 0.000 0.925 14 Q CA 1.541 57.430 55.803 0.144 0.000 0.898 14 Q CB 0.442 29.290 28.738 0.183 0.000 1.013 14 Q HN 0.393 nan 8.270 nan 0.000 0.504 15 T N -4.058 110.572 114.554 0.126 0.000 2.990 15 T HA 0.271 4.621 4.350 0.000 0.000 0.250 15 T C 1.412 176.160 174.700 0.079 0.000 1.041 15 T CA 0.451 62.611 62.100 0.100 0.000 1.010 15 T CB 0.592 69.528 68.868 0.112 0.000 1.003 15 T HN 0.344 nan 8.240 nan 0.000 0.499 16 G N 1.921 110.770 108.800 0.081 0.000 2.225 16 G HA2 -0.213 3.747 3.960 0.000 0.000 0.267 16 G HA3 -0.213 3.747 3.960 0.000 0.000 0.267 16 G C -0.111 174.824 174.900 0.058 0.000 1.024 16 G CA 0.360 45.498 45.100 0.065 0.000 0.784 16 G HN 0.627 nan 8.290 nan 0.000 0.507 17 K N -0.508 119.932 120.400 0.066 0.000 2.443 17 K HA 0.551 4.871 4.320 0.000 0.000 0.251 17 K C -2.764 173.869 176.600 0.054 0.000 0.972 17 K CA -2.160 54.161 56.287 0.056 0.000 0.833 17 K CB 2.010 34.546 32.500 0.059 0.000 1.317 17 K HN -0.079 nan 8.250 nan 0.000 0.441 18 P HA 0.096 nan 4.420 nan 0.000 0.271 18 P C -1.074 176.225 177.300 -0.002 0.000 1.218 18 P CA -0.254 62.858 63.100 0.021 0.000 0.780 18 P CB 0.478 32.189 31.700 0.018 0.000 0.901 19 A N 2.360 125.120 122.820 -0.100 0.000 2.279 19 A HA 0.603 4.923 4.320 0.000 0.000 0.306 19 A C 0.174 177.629 177.584 -0.214 0.000 1.300 19 A CA -0.330 51.535 52.037 -0.286 0.000 0.925 19 A CB -0.379 18.166 19.000 -0.757 0.000 1.152 19 A HN 0.553 nan 8.150 nan 0.000 0.544 20 A N 2.510 125.305 122.820 -0.042 0.000 2.306 20 A HA 0.655 4.975 4.320 0.000 0.000 0.330 20 A C 0.432 178.041 177.584 0.042 0.000 1.146 20 A CA 0.177 52.220 52.037 0.010 0.000 0.827 20 A CB 0.280 19.309 19.000 0.049 0.000 1.178 20 A HN 1.226 nan 8.150 nan 0.000 0.490 21 D N -0.160 120.254 120.400 0.023 0.000 2.800 21 D HA -0.137 4.503 4.640 0.000 0.000 0.232 21 D C -0.607 175.713 176.300 0.033 0.000 1.137 21 D CA 1.169 55.190 54.000 0.034 0.000 0.718 21 D CB -1.359 39.474 40.800 0.055 0.000 1.084 21 D HN 0.356 nan 8.370 nan 0.000 0.432 22 V N 1.129 121.033 119.914 -0.017 0.000 2.383 22 V HA 0.336 4.456 4.120 0.000 0.000 0.275 22 V C 1.085 177.168 176.094 -0.018 0.000 1.036 22 V CA -0.361 61.917 62.300 -0.038 0.000 0.889 22 V CB 1.665 33.386 31.823 -0.170 0.000 0.985 22 V HN 0.200 nan 8.190 nan 0.000 0.459 23 T N 5.286 119.833 114.554 -0.011 0.000 2.888 23 T HA 0.335 4.685 4.350 0.000 0.000 0.301 23 T C -0.096 174.566 174.700 -0.063 0.000 1.001 23 T CA 0.078 62.159 62.100 -0.032 0.000 1.147 23 T CB 0.619 69.471 68.868 -0.027 0.000 0.931 23 T HN 0.437 nan 8.240 nan 0.000 0.541 24 V N 4.153 124.002 119.914 -0.107 0.000 2.525 24 V HA 0.515 4.635 4.120 0.000 0.000 0.299 24 V C 0.468 176.437 176.094 -0.207 0.000 1.034 24 V CA -1.125 61.043 62.300 -0.221 0.000 0.863 24 V CB 1.874 33.511 31.823 -0.310 0.000 0.999 24 V HN 1.071 nan 8.190 nan 0.000 0.423 25 T N 2.523 116.940 114.554 -0.228 0.000 2.943 25 T HA 0.834 5.184 4.350 0.000 0.000 0.284 25 T C -0.825 173.748 174.700 -0.212 0.000 1.015 25 T CA -0.694 61.293 62.100 -0.188 0.000 1.042 25 T CB 1.967 70.742 68.868 -0.155 0.000 1.055 25 T HN 0.509 nan 8.240 nan 0.000 0.500 26 L N 0.741 121.859 121.223 -0.175 0.000 2.385 26 L HA 0.724 5.064 4.340 0.000 0.000 0.273 26 L C -0.873 175.921 176.870 -0.127 0.000 0.990 26 L CA -0.367 54.377 54.840 -0.160 0.000 0.821 26 L CB 1.742 43.673 42.059 -0.212 0.000 1.279 26 L HN 0.928 nan 8.230 nan 0.000 0.412 27 E N 3.168 123.338 120.200 -0.051 0.000 2.367 27 E HA 0.466 4.816 4.350 0.000 0.000 0.273 27 E C -1.599 175.142 176.600 0.234 0.000 0.903 27 E CA -1.016 55.422 56.400 0.063 0.000 0.764 27 E CB 2.563 32.308 29.700 0.076 0.000 1.252 27 E HN 0.462 nan 8.360 nan 0.000 0.446 28 K N 1.496 122.005 120.400 0.182 0.000 2.207 28 K HA 0.273 4.593 4.320 0.000 0.000 0.255 28 K C -0.726 175.747 176.600 -0.211 0.000 0.941 28 K CA -0.706 55.533 56.287 -0.080 0.000 0.825 28 K CB 1.224 33.650 32.500 -0.123 0.000 1.119 28 K HN 0.252 nan 8.250 nan 0.000 0.430 29 K N 3.014 122.991 120.400 -0.705 0.000 2.110 29 K HA 0.159 4.479 4.320 0.000 0.000 0.260 29 K C -0.673 175.536 176.600 -0.651 0.000 1.126 29 K CA -0.247 55.322 56.287 -1.197 0.000 1.005 29 K CB 0.154 31.802 32.500 -1.420 0.000 1.336 29 K HN 0.624 nan 8.250 nan 0.000 0.369 30 A N 2.932 125.480 122.820 -0.453 0.000 2.272 30 A HA 0.138 4.458 4.320 0.000 0.000 0.275 30 A C 0.527 177.947 177.584 -0.273 0.000 1.096 30 A CA -0.550 51.317 52.037 -0.283 0.000 0.822 30 A CB 0.381 19.276 19.000 -0.175 0.000 1.088 30 A HN 0.758 nan 8.150 nan 0.000 0.495 31 D N 0.137 120.424 120.400 -0.188 0.000 2.133 31 D HA -0.147 4.493 4.640 0.000 0.000 0.195 31 D C 1.051 177.266 176.300 -0.141 0.000 0.997 31 D CA 2.037 55.944 54.000 -0.155 0.000 0.840 31 D CB -0.288 40.448 40.800 -0.107 0.000 0.947 31 D HN 0.701 nan 8.370 nan 0.000 0.452 32 N N -0.125 118.502 118.700 -0.121 0.000 2.370 32 N HA 0.300 5.040 4.740 0.000 0.000 0.198 32 N C 0.709 176.163 175.510 -0.093 0.000 1.156 32 N CA 0.149 53.145 53.050 -0.090 0.000 0.839 32 N CB 0.831 39.281 38.487 -0.062 0.000 0.989 32 N HN 0.153 nan 8.380 nan 0.000 0.468 33 G N 0.461 109.168 108.800 -0.155 0.000 2.343 33 G HA2 -0.171 3.789 3.960 0.000 0.000 0.562 33 G HA3 -0.171 3.789 3.960 0.000 0.000 0.562 33 G C -1.688 173.094 174.900 -0.197 0.000 1.269 33 G CA -1.188 43.819 45.100 -0.154 0.000 1.011 33 G HN 0.170 nan 8.290 nan 0.000 0.498 34 W N -0.513 120.737 121.300 -0.083 0.000 2.216 34 W HA 0.571 5.231 4.660 0.000 0.000 0.326 34 W C 0.401 176.866 176.519 -0.090 0.000 1.319 34 W CA -0.062 57.223 57.345 -0.100 0.000 1.213 34 W CB 1.181 30.584 29.460 -0.095 0.000 1.171 34 W HN 0.483 nan 8.180 nan 0.000 0.557 35 L N 3.871 125.182 121.223 0.147 0.000 2.349 35 L HA 0.317 4.657 4.340 0.000 0.000 0.278 35 L C -0.159 176.730 176.870 0.032 0.000 0.996 35 L CA -0.806 54.061 54.840 0.046 0.000 0.825 35 L CB 1.362 43.412 42.059 -0.014 0.000 1.243 35 L HN 0.413 nan 8.230 nan 0.000 0.412 36 Q N 3.469 123.270 119.800 0.002 0.000 2.313 36 Q HA 0.219 4.560 4.340 0.000 0.000 0.266 36 Q C 0.043 176.000 176.000 -0.070 0.000 0.989 36 Q CA 0.132 55.912 55.803 -0.037 0.000 0.890 36 Q CB 0.998 29.708 28.738 -0.046 0.000 1.200 36 Q HN 0.879 nan 8.270 nan 0.000 0.396 37 L N 2.458 123.609 121.223 -0.120 0.000 2.445 37 L HA 0.288 4.628 4.340 0.000 0.000 0.207 37 L C 0.401 177.155 176.870 -0.193 0.000 1.053 37 L CA 0.157 54.884 54.840 -0.188 0.000 0.841 37 L CB 0.354 42.211 42.059 -0.336 0.000 1.074 37 L HN 0.587 nan 8.230 nan 0.000 0.479 38 N N -1.443 117.146 118.700 -0.185 0.000 2.710 38 N HA 0.282 5.022 4.740 0.000 0.000 0.257 38 N C -1.357 174.077 175.510 -0.126 0.000 1.327 38 N CA -0.145 52.814 53.050 -0.151 0.000 0.861 38 N CB 2.290 40.670 38.487 -0.178 0.000 1.532 38 N HN -0.190 nan 8.380 nan 0.000 0.499 39 T N 0.149 114.644 114.554 -0.098 0.000 2.909 39 T HA 0.946 5.296 4.350 0.000 0.000 0.299 39 T C -1.659 172.999 174.700 -0.071 0.000 1.073 39 T CA -0.067 61.979 62.100 -0.090 0.000 0.999 39 T CB 0.863 69.686 68.868 -0.075 0.000 1.098 39 T HN 0.765 nan 8.240 nan 0.000 0.477 40 A N 3.117 125.895 122.820 -0.070 0.000 2.540 40 A HA 0.792 5.112 4.320 0.000 0.000 0.291 40 A C -1.780 175.778 177.584 -0.042 0.000 1.083 40 A CA -0.886 51.123 52.037 -0.048 0.000 0.650 40 A CB 1.361 20.336 19.000 -0.042 0.000 1.292 40 A HN 0.724 nan 8.150 nan 0.000 0.435 41 K N 1.109 121.494 120.400 -0.024 0.000 2.397 41 K HA 0.559 4.879 4.320 0.000 0.000 0.253 41 K C -0.459 176.139 176.600 -0.004 0.000 0.932 41 K CA -0.403 55.876 56.287 -0.014 0.000 0.795 41 K CB 1.977 34.472 32.500 -0.007 0.000 1.159 41 K HN 0.935 nan 8.250 nan 0.000 0.424 42 T N -0.068 114.486 114.554 0.000 0.000 2.934 42 T HA -0.011 4.339 4.350 0.000 0.000 0.306 42 T C 0.386 175.091 174.700 0.009 0.000 1.042 42 T CA -0.579 61.528 62.100 0.011 0.000 1.145 42 T CB 0.206 69.077 68.868 0.005 0.000 0.982 42 T HN 0.580 nan 8.240 nan 0.000 0.544 43 D N 2.447 122.855 120.400 0.014 0.000 2.325 43 D HA 0.075 4.715 4.640 0.000 0.000 0.262 43 D C 1.497 177.805 176.300 0.014 0.000 1.263 43 D CA -0.573 53.435 54.000 0.012 0.000 1.020 43 D CB 0.431 41.238 40.800 0.011 0.000 1.117 43 D HN 0.692 nan 8.370 nan 0.000 0.545 44 K N -1.228 119.181 120.400 0.014 0.000 2.211 44 K HA -0.163 4.157 4.320 0.000 0.000 0.204 44 K C 0.277 176.886 176.600 0.015 0.000 1.047 44 K CA 1.458 57.755 56.287 0.017 0.000 0.935 44 K CB -0.287 32.222 32.500 0.016 0.000 0.728 44 K HN 0.243 nan 8.250 nan 0.000 0.452 45 D N 0.574 120.981 120.400 0.011 0.000 2.325 45 D HA 0.073 4.713 4.640 0.000 0.000 0.225 45 D C 0.686 176.994 176.300 0.013 0.000 1.096 45 D CA 0.738 54.741 54.000 0.006 0.000 0.844 45 D CB 0.573 41.370 40.800 -0.005 0.000 0.925 45 D HN 0.521 nan 8.370 nan 0.000 0.513 46 G N 1.794 110.604 108.800 0.016 0.000 2.198 46 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 46 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 46 G C 0.264 175.213 174.900 0.081 0.000 1.025 46 G CA -0.012 45.101 45.100 0.022 0.000 0.769 46 G HN 0.293 nan 8.290 nan 0.000 0.507 47 R N -0.865 119.678 120.500 0.072 0.000 2.637 47 R HA 0.684 5.024 4.340 0.000 0.000 0.291 47 R C -0.146 176.197 176.300 0.073 0.000 0.963 47 R CA -0.907 55.257 56.100 0.107 0.000 0.901 47 R CB 1.474 31.814 30.300 0.066 0.000 1.160 47 R HN 0.211 nan 8.270 nan 0.000 0.457 48 I N 3.097 123.717 120.570 0.083 0.000 2.437 48 I HA 0.206 4.376 4.170 0.000 0.000 0.279 48 I C 0.785 176.920 176.117 0.030 0.000 1.028 48 I CA -0.351 60.973 61.300 0.041 0.000 1.142 48 I CB 1.604 39.617 38.000 0.022 0.000 1.266 48 I HN 0.505 nan 8.210 nan 0.000 0.461 49 K N 3.880 124.289 120.400 0.015 0.000 2.296 49 K HA 0.201 4.522 4.320 0.000 0.000 0.200 49 K C 0.699 177.300 176.600 0.000 0.000 1.048 49 K CA 0.496 56.777 56.287 -0.010 0.000 0.966 49 K CB 0.361 32.854 32.500 -0.011 0.000 0.754 49 K HN 0.636 nan 8.250 nan 0.000 0.466 50 A N 1.245 124.079 122.820 0.023 0.000 2.466 50 A HA 0.277 4.597 4.320 0.000 0.000 0.291 50 A C -0.070 177.553 177.584 0.066 0.000 1.234 50 A CA -0.465 51.605 52.037 0.056 0.000 0.752 50 A CB 0.750 19.782 19.000 0.054 0.000 1.153 50 A HN 0.139 nan 8.150 nan 0.000 0.458 51 L N 2.224 123.500 121.223 0.089 0.000 2.554 51 L HA 0.279 4.619 4.340 0.000 0.000 0.225 51 L C 0.678 177.592 176.870 0.074 0.000 1.104 51 L CA 0.090 54.962 54.840 0.053 0.000 0.866 51 L CB -0.191 41.880 42.059 0.021 0.000 1.047 51 L HN 0.761 nan 8.230 nan 0.000 0.468 52 W N 2.930 124.212 121.300 -0.029 0.000 2.181 52 W HA 0.190 4.850 4.660 0.000 0.000 0.335 52 W C -1.649 174.859 176.519 -0.019 0.000 1.310 52 W CA -1.165 56.162 57.345 -0.030 0.000 1.226 52 W CB 0.653 30.096 29.460 -0.029 0.000 1.155 52 W HN 0.061 nan 8.180 nan 0.000 0.565 53 P HA -0.020 nan 4.420 nan 0.000 0.302 53 P C -0.186 177.190 177.300 0.127 0.000 1.301 53 P CA 0.457 63.532 63.100 -0.042 0.000 0.745 53 P CB 0.575 32.181 31.700 -0.156 0.000 1.331 54 E N -0.814 119.436 120.200 0.082 0.000 2.320 54 E HA 0.029 4.379 4.350 0.000 0.000 0.189 54 E C 0.230 176.903 176.600 0.121 0.000 1.100 54 E CA 0.202 56.664 56.400 0.103 0.000 1.009 54 E CB -0.357 29.377 29.700 0.056 0.000 1.145 54 E HN 0.519 nan 8.360 nan 0.000 0.454 55 Q N -0.690 119.220 119.800 0.183 0.000 2.365 55 Q HA 0.456 4.796 4.340 0.000 0.000 0.269 55 Q C -0.415 175.758 176.000 0.288 0.000 1.061 55 Q CA -0.849 55.064 55.803 0.184 0.000 0.816 55 Q CB 0.976 29.793 28.738 0.131 0.000 1.325 55 Q HN -0.270 nan 8.270 nan 0.000 0.446 56 T N 1.621 116.283 114.554 0.180 0.000 2.933 56 T HA 0.241 4.591 4.350 0.000 0.000 0.306 56 T C 0.115 174.942 174.700 0.210 0.000 1.045 56 T CA 0.287 62.467 62.100 0.133 0.000 1.143 56 T CB 0.334 69.248 68.868 0.078 0.000 1.003 56 T HN 0.670 nan 8.240 nan 0.000 0.540 57 A N 3.418 126.275 122.820 0.061 0.000 2.354 57 A HA 0.597 4.917 4.320 0.000 0.000 0.269 57 A C 0.849 178.486 177.584 0.089 0.000 1.109 57 A CA -0.707 51.364 52.037 0.057 0.000 0.800 57 A CB 0.241 18.881 19.000 -0.599 0.000 1.045 57 A HN 0.910 nan 8.150 nan 0.000 0.489 58 T N -0.568 114.117 114.554 0.217 0.000 2.940 58 T HA 0.646 4.996 4.350 0.000 0.000 0.288 58 T C 0.460 175.287 174.700 0.212 0.000 1.033 58 T CA 0.077 62.276 62.100 0.165 0.000 1.033 58 T CB 0.904 69.863 68.868 0.152 0.000 1.079 58 T HN 1.165 nan 8.240 nan 0.000 0.496 59 T N -0.709 113.929 114.554 0.139 0.000 2.791 59 T HA 0.537 4.887 4.350 0.000 0.000 0.323 59 T C 0.861 175.650 174.700 0.149 0.000 1.082 59 T CA 0.162 62.353 62.100 0.152 0.000 1.084 59 T CB -0.184 68.741 68.868 0.094 0.000 0.992 59 T HN 1.945 nan 8.240 nan 0.000 0.547 60 G N 0.681 109.555 108.800 0.122 0.000 2.369 60 G HA2 0.320 4.280 3.960 0.000 0.000 0.295 60 G HA3 0.320 4.280 3.960 0.000 0.000 0.295 60 G C -2.084 172.713 174.900 -0.171 0.000 1.298 60 G CA -0.833 44.218 45.100 -0.083 0.000 0.940 60 G HN 0.827 nan 8.290 nan 0.000 0.536 61 D N -0.104 120.045 120.400 -0.417 0.000 2.175 61 D HA 0.719 5.360 4.640 0.000 0.000 0.248 61 D C -0.666 175.217 176.300 -0.694 0.000 1.047 61 D CA 0.396 54.151 54.000 -0.407 0.000 0.883 61 D CB 1.267 41.889 40.800 -0.296 0.000 1.180 61 D HN 0.339 nan 8.370 nan 0.000 0.438 62 Y N -0.101 120.015 120.300 -0.307 0.000 2.638 62 Y HA 0.513 5.064 4.550 0.000 0.000 0.339 62 Y C 0.152 175.804 175.900 -0.414 0.000 1.084 62 Y CA -1.161 56.741 58.100 -0.330 0.000 1.068 62 Y CB 2.069 40.104 38.460 -0.709 0.000 1.294 62 Y HN 0.230 nan 8.280 nan 0.000 0.480 63 R N 0.249 120.677 120.500 -0.119 0.000 2.566 63 R HA 0.745 5.085 4.340 0.000 0.000 0.271 63 R C -2.198 174.040 176.300 -0.104 0.000 1.071 63 R CA -0.942 55.036 56.100 -0.203 0.000 0.915 63 R CB 1.402 31.366 30.300 -0.561 0.000 1.228 63 R HN 0.544 nan 8.270 nan 0.000 0.449 64 V N 0.440 120.354 119.914 -0.001 0.000 2.539 64 V HA 0.725 4.845 4.120 0.000 0.000 0.292 64 V C -0.392 175.503 176.094 -0.332 0.000 1.045 64 V CA -0.677 61.494 62.300 -0.215 0.000 0.945 64 V CB 1.690 33.320 31.823 -0.322 0.000 0.993 64 V HN 0.523 nan 8.190 nan 0.000 0.464 65 V N 5.032 124.706 119.914 -0.399 0.000 2.376 65 V HA 0.448 4.568 4.120 0.000 0.000 0.287 65 V C -0.607 175.284 176.094 -0.338 0.000 1.015 65 V CA -0.227 61.896 62.300 -0.295 0.000 0.834 65 V CB 1.028 32.723 31.823 -0.214 0.000 1.001 65 V HN 0.780 nan 8.190 nan 0.000 0.428 66 F N 4.406 124.259 119.950 -0.162 0.000 2.444 66 F HA 0.380 4.908 4.527 0.000 0.000 0.360 66 F C 1.225 176.939 175.800 -0.143 0.000 1.106 66 F CA -0.595 57.305 58.000 -0.166 0.000 1.170 66 F CB 0.883 39.750 39.000 -0.222 0.000 1.113 66 F HN 0.259 nan 8.300 nan 0.000 0.521 67 K N 2.991 123.410 120.400 0.032 0.000 2.480 67 K HA 0.052 4.373 4.320 0.000 0.000 0.241 67 K C 1.220 177.850 176.600 0.050 0.000 1.261 67 K CA 0.089 56.389 56.287 0.022 0.000 1.193 67 K CB -0.543 31.957 32.500 0.000 0.000 1.598 67 K HN 0.707 nan 8.250 nan 0.000 0.278 68 T N -3.474 111.116 114.554 0.060 0.000 3.043 68 T HA -0.040 4.310 4.350 0.000 0.000 0.263 68 T C 1.962 176.786 174.700 0.207 0.000 1.094 68 T CA 0.760 62.907 62.100 0.077 0.000 1.127 68 T CB 0.089 68.986 68.868 0.048 0.000 0.905 68 T HN 0.351 nan 8.240 nan 0.000 0.490 69 G N 1.852 110.767 108.800 0.193 0.000 2.446 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 69 G C 1.269 176.264 174.900 0.158 0.000 1.168 69 G CA 0.988 46.207 45.100 0.199 0.000 0.771 69 G HN 0.426 nan 8.290 nan 0.000 0.551 70 D N -0.673 119.791 120.400 0.108 0.000 2.123 70 D HA -0.153 4.487 4.640 0.000 0.000 0.196 70 D C 1.928 178.277 176.300 0.082 0.000 0.992 70 D CA 0.991 55.038 54.000 0.079 0.000 0.833 70 D CB -0.395 40.441 40.800 0.059 0.000 0.954 70 D HN 0.408 nan 8.370 nan 0.000 0.455 71 Y N 0.222 120.484 120.300 -0.062 0.000 2.145 71 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 71 Y C 1.939 177.744 175.900 -0.159 0.000 1.145 71 Y CA 1.468 59.470 58.100 -0.165 0.000 1.148 71 Y CB -0.545 37.729 38.460 -0.309 0.000 0.981 71 Y HN -0.124 nan 8.280 nan 0.000 0.507 72 F N 0.735 120.651 119.950 -0.057 0.000 2.259 72 F HA -0.043 4.484 4.527 0.000 0.000 0.298 72 F C 2.491 178.223 175.800 -0.113 0.000 1.088 72 F CA 1.644 59.554 58.000 -0.151 0.000 1.358 72 F CB -0.682 38.312 39.000 -0.011 0.000 1.040 72 F HN 0.004 nan 8.300 nan 0.000 0.505 73 K N 0.582 121.048 120.400 0.111 0.000 2.147 73 K HA -0.175 4.145 4.320 0.000 0.000 0.205 73 K C 1.906 178.514 176.600 0.014 0.000 1.049 73 K CA 1.226 57.549 56.287 0.061 0.000 0.936 73 K CB -0.014 32.520 32.500 0.056 0.000 0.722 73 K HN 0.105 nan 8.250 nan 0.000 0.446 74 K N 0.234 120.618 120.400 -0.027 0.000 2.211 74 K HA -0.104 4.216 4.320 0.000 0.000 0.203 74 K C 1.403 177.968 176.600 -0.058 0.000 1.050 74 K CA 1.156 57.415 56.287 -0.046 0.000 0.945 74 K CB 0.182 32.641 32.500 -0.068 0.000 0.732 74 K HN 0.234 nan 8.250 nan 0.000 0.451 75 Q N 0.190 119.945 119.800 -0.075 0.000 2.280 75 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 75 Q C -0.722 175.279 176.000 0.002 0.000 0.903 75 Q CA -0.142 55.632 55.803 -0.047 0.000 0.948 75 Q CB 0.095 28.791 28.738 -0.071 0.000 1.058 75 Q HN 0.323 nan 8.270 nan 0.000 0.493 76 N N 0.554 119.260 118.700 0.010 0.000 2.710 76 N HA -0.201 4.539 4.740 0.000 0.000 0.249 76 N C -1.213 174.315 175.510 0.030 0.000 1.059 76 N CA 0.095 53.157 53.050 0.020 0.000 0.720 76 N CB -0.932 37.562 38.487 0.013 0.000 0.983 76 N HN 0.261 nan 8.380 nan 0.000 0.544 77 L N 0.577 121.831 121.223 0.051 0.000 2.329 77 L HA 0.363 4.703 4.340 0.000 0.000 0.279 77 L C 0.684 177.561 176.870 0.012 0.000 1.014 77 L CA -0.724 54.136 54.840 0.034 0.000 0.814 77 L CB 1.439 43.531 42.059 0.056 0.000 1.257 77 L HN 0.107 nan 8.230 nan 0.000 0.424 78 E N 1.342 121.525 120.200 -0.028 0.000 2.373 78 E HA 0.346 4.696 4.350 0.000 0.000 0.263 78 E C -0.674 175.758 176.600 -0.280 0.000 1.073 78 E CA -0.191 56.175 56.400 -0.057 0.000 0.894 78 E CB 1.852 31.574 29.700 0.037 0.000 1.008 78 E HN 0.412 nan 8.360 nan 0.000 0.420 79 S N 0.985 116.498 115.700 -0.312 0.000 2.546 79 S HA 0.194 4.664 4.470 0.000 0.000 0.274 79 S C -0.083 174.210 174.600 -0.511 0.000 1.121 79 S CA -0.686 57.169 58.200 -0.575 0.000 0.887 79 S CB 0.735 63.841 63.200 -0.156 0.000 1.094 79 S HN 0.523 nan 8.310 nan 0.000 0.474 80 F N 3.387 122.673 119.950 -1.106 0.000 2.202 80 F HA 0.239 4.766 4.527 0.000 0.000 0.301 80 F C -0.078 175.342 175.800 -0.635 0.000 1.082 80 F CA 0.635 58.125 58.000 -0.851 0.000 1.313 80 F CB -0.134 38.184 39.000 -1.137 0.000 1.024 80 F HN 0.523 nan 8.300 nan 0.000 0.495 81 F N 1.474 121.389 119.950 -0.058 0.000 2.411 81 F HA 0.363 4.890 4.527 0.000 0.000 0.352 81 F C -1.198 174.574 175.800 -0.047 0.000 1.123 81 F CA -2.911 55.034 58.000 -0.091 0.000 1.044 81 F CB 0.076 39.085 39.000 0.014 0.000 1.135 81 F HN -0.283 nan 8.300 nan 0.000 0.461 82 P HA -0.114 nan 4.420 nan 0.000 0.217 82 P C -0.413 176.935 177.300 0.080 0.000 1.150 82 P CA 1.378 64.513 63.100 0.059 0.000 0.832 82 P CB 0.426 32.133 31.700 0.013 0.000 0.787 83 E N -1.466 118.781 120.200 0.078 0.000 2.429 83 E HA 0.550 4.900 4.350 0.000 0.000 0.280 83 E C -1.320 175.265 176.600 -0.025 0.000 1.068 83 E CA -0.966 55.452 56.400 0.030 0.000 0.837 83 E CB 0.735 30.429 29.700 -0.010 0.000 1.357 83 E HN -0.169 nan 8.360 nan 0.000 0.455 84 I N 1.654 122.165 120.570 -0.099 0.000 2.466 84 I HA 0.321 4.492 4.170 0.000 0.000 0.279 84 I C -2.436 173.628 176.117 -0.088 0.000 1.033 84 I CA -2.185 58.966 61.300 -0.248 0.000 1.123 84 I CB 1.848 39.455 38.000 -0.655 0.000 1.237 84 I HN 0.290 nan 8.210 nan 0.000 0.460 85 P HA 0.251 nan 4.420 nan 0.000 0.284 85 P C -0.776 176.520 177.300 -0.008 0.000 1.253 85 P CA -0.281 62.766 63.100 -0.090 0.000 0.800 85 P CB 2.063 33.672 31.700 -0.152 0.000 0.961 86 V N 3.194 123.133 119.914 0.041 0.000 2.483 86 V HA 0.302 4.422 4.120 0.000 0.000 0.297 86 V C 0.233 176.435 176.094 0.180 0.000 1.027 86 V CA -0.541 61.844 62.300 0.142 0.000 0.855 86 V CB 1.653 33.617 31.823 0.234 0.000 0.995 86 V HN 0.511 nan 8.190 nan 0.000 0.424 87 E N 4.126 124.414 120.200 0.147 0.000 2.204 87 E HA 0.748 5.098 4.350 0.000 0.000 0.276 87 E C -1.316 175.434 176.600 0.250 0.000 0.974 87 E CA -0.402 56.059 56.400 0.102 0.000 0.815 87 E CB 1.980 31.700 29.700 0.033 0.000 1.119 87 E HN 0.604 nan 8.360 nan 0.000 0.393 88 F N -0.772 119.211 119.950 0.055 0.000 2.713 88 F HA 0.413 4.940 4.527 0.000 0.000 0.311 88 F C -0.911 174.918 175.800 0.049 0.000 1.141 88 F CA -1.165 56.864 58.000 0.048 0.000 0.939 88 F CB 0.962 40.026 39.000 0.107 0.000 1.325 88 F HN 0.291 nan 8.300 nan 0.000 0.453 89 H N 2.135 121.363 119.070 0.264 0.000 2.502 89 H HA 0.520 5.076 4.556 0.000 0.000 0.327 89 H C -0.634 174.802 175.328 0.180 0.000 1.099 89 H CA -0.400 55.746 56.048 0.162 0.000 1.323 89 H CB 2.367 32.219 29.762 0.150 0.000 1.450 89 H HN 0.527 nan 8.280 nan 0.000 0.502 90 I N 3.853 124.549 120.570 0.210 0.000 2.337 90 I HA -0.018 4.152 4.170 0.000 0.000 0.285 90 I C 1.198 177.404 176.117 0.148 0.000 1.041 90 I CA -0.409 60.858 61.300 -0.056 0.000 1.199 90 I CB 0.656 38.513 38.000 -0.237 0.000 1.370 90 I HN 0.648 nan 8.210 nan 0.000 0.470 91 N N 5.515 124.347 118.700 0.220 0.000 2.405 91 N HA 0.016 4.756 4.740 0.000 0.000 0.175 91 N C -0.016 175.583 175.510 0.149 0.000 1.051 91 N CA 0.192 53.337 53.050 0.158 0.000 0.899 91 N CB 0.612 39.163 38.487 0.106 0.000 1.000 91 N HN 0.340 nan 8.380 nan 0.000 0.451 92 K N 1.775 122.307 120.400 0.221 0.000 2.579 92 K HA 0.202 4.522 4.320 0.000 0.000 0.250 92 K C 0.984 177.689 176.600 0.175 0.000 0.952 92 K CA -0.385 55.996 56.287 0.156 0.000 0.857 92 K CB 2.516 35.086 32.500 0.117 0.000 1.123 92 K HN -0.067 nan 8.250 nan 0.000 0.433 93 V N -0.469 119.495 119.914 0.084 0.000 2.759 93 V HA -0.192 3.928 4.120 0.000 0.000 0.256 93 V C 1.209 177.303 176.094 -0.001 0.000 1.080 93 V CA 1.451 63.761 62.300 0.018 0.000 1.101 93 V CB -0.769 31.036 31.823 -0.030 0.000 0.698 93 V HN 0.665 nan 8.190 nan 0.000 0.477 94 N N 0.141 118.849 118.700 0.014 0.000 2.362 94 N HA 0.087 4.827 4.740 0.000 0.000 0.211 94 N C 0.168 175.673 175.510 -0.008 0.000 1.170 94 N CA 0.073 53.118 53.050 -0.008 0.000 0.828 94 N CB -0.209 38.273 38.487 -0.010 0.000 1.034 94 N HN 0.747 nan 8.380 nan 0.000 0.475 95 E N -0.502 119.701 120.200 0.006 0.000 2.243 95 E HA 0.190 4.540 4.350 0.000 0.000 0.260 95 E C -1.215 175.312 176.600 -0.122 0.000 0.985 95 E CA -0.843 55.495 56.400 -0.105 0.000 0.858 95 E CB 1.124 30.669 29.700 -0.259 0.000 1.210 95 E HN 0.369 nan 8.360 nan 0.000 0.411 96 H N 0.636 119.512 119.070 -0.324 0.000 2.476 96 H HA 0.291 4.847 4.556 0.000 0.000 0.328 96 H C -1.762 173.329 175.328 -0.395 0.000 1.073 96 H CA -0.393 55.518 56.048 -0.228 0.000 1.229 96 H CB 0.221 29.904 29.762 -0.132 0.000 1.432 96 H HN 0.330 nan 8.280 nan 0.000 0.477 97 Y N 3.894 123.895 120.300 -0.498 0.000 2.335 97 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 97 Y C -0.153 175.405 175.900 -0.571 0.000 0.977 97 Y CA -0.613 57.224 58.100 -0.438 0.000 1.114 97 Y CB 1.260 39.581 38.460 -0.231 0.000 1.182 97 Y HN 0.731 nan 8.280 nan 0.000 0.463 98 H N 2.123 120.928 119.070 -0.441 0.000 2.744 98 H HA 0.634 5.190 4.556 0.000 0.000 0.339 98 H C -1.668 173.488 175.328 -0.287 0.000 1.004 98 H CA -0.801 55.060 56.048 -0.310 0.000 1.257 98 H CB 1.195 30.838 29.762 -0.198 0.000 1.552 98 H HN 0.505 nan 8.280 nan 0.000 0.522 99 V N 7.575 127.470 119.914 -0.031 0.000 2.276 99 V HA 0.230 4.350 4.120 0.000 0.000 0.268 99 V C -2.356 173.594 176.094 -0.239 0.000 1.032 99 V CA -1.540 60.633 62.300 -0.212 0.000 0.810 99 V CB 0.503 32.202 31.823 -0.206 0.000 1.060 99 V HN 0.702 nan 8.190 nan 0.000 0.446 100 P HA 0.301 nan 4.420 nan 0.000 0.272 100 P C -0.828 176.075 177.300 -0.662 0.000 1.223 100 P CA -0.361 62.209 63.100 -0.884 0.000 0.784 100 P CB 0.923 31.927 31.700 -1.160 0.000 0.923 101 L N 2.930 123.762 121.223 -0.651 0.000 2.376 101 L HA 0.403 4.743 4.340 0.000 0.000 0.275 101 L C -1.417 175.263 176.870 -0.317 0.000 0.987 101 L CA -0.328 54.162 54.840 -0.583 0.000 0.828 101 L CB 0.910 42.286 42.059 -1.139 0.000 1.249 101 L HN 0.171 nan 8.230 nan 0.000 0.409 102 L N 5.994 127.150 121.223 -0.112 0.000 2.257 102 L HA 0.501 4.842 4.340 0.000 0.000 0.290 102 L C -0.778 176.118 176.870 0.043 0.000 1.044 102 L CA -0.606 54.234 54.840 0.000 0.000 0.810 102 L CB 1.365 43.471 42.059 0.080 0.000 1.193 102 L HN 0.509 nan 8.230 nan 0.000 0.425 103 L N 3.153 124.406 121.223 0.050 0.000 2.341 103 L HA 0.671 5.011 4.340 0.000 0.000 0.278 103 L C -0.378 176.655 176.870 0.271 0.000 1.005 103 L CA 0.412 55.330 54.840 0.131 0.000 0.818 103 L CB 1.971 44.042 42.059 0.020 0.000 1.259 103 L HN 0.519 nan 8.230 nan 0.000 0.418 104 S N 2.354 118.259 115.700 0.341 0.000 2.667 104 S HA 0.387 4.857 4.470 0.000 0.000 0.292 104 S C 0.425 175.192 174.600 0.279 0.000 1.126 104 S CA -0.609 57.782 58.200 0.318 0.000 0.881 104 S CB 1.950 65.290 63.200 0.233 0.000 1.132 104 S HN 0.725 nan 8.310 nan 0.000 0.492 105 Q N -0.348 119.411 119.800 -0.068 0.000 2.124 105 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 105 Q C 0.030 175.785 176.000 -0.408 0.000 0.977 105 Q CA 1.733 57.222 55.803 -0.522 0.000 0.850 105 Q CB -0.108 28.281 28.738 -0.582 0.000 0.901 105 Q HN 0.689 nan 8.270 nan 0.000 0.429 106 Y N -1.370 118.969 120.300 0.066 0.000 2.706 106 Y HA 0.450 5.000 4.550 0.000 0.000 0.255 106 Y C 0.326 176.388 175.900 0.270 0.000 1.163 106 Y CA -0.412 57.696 58.100 0.013 0.000 1.174 106 Y CB 1.618 39.983 38.460 -0.158 0.000 1.200 106 Y HN -0.048 nan 8.280 nan 0.000 0.544 107 G N 0.009 109.180 108.800 0.620 0.000 2.702 107 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 107 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 107 G C -2.028 173.114 174.900 0.404 0.000 1.463 107 G CA -0.762 44.620 45.100 0.470 0.000 0.890 107 G HN 0.042 nan 8.290 nan 0.000 0.534 108 Y N -1.305 119.050 120.300 0.092 0.000 2.656 108 Y HA 0.850 5.400 4.550 0.000 0.000 0.334 108 Y C -0.597 175.284 175.900 -0.032 0.000 1.179 108 Y CA -1.443 56.638 58.100 -0.032 0.000 1.050 108 Y CB 1.232 39.569 38.460 -0.205 0.000 1.308 108 Y HN 0.595 nan 8.280 nan 0.000 0.456 109 S N 0.820 116.619 115.700 0.164 0.000 2.548 109 S HA 0.810 5.280 4.470 0.000 0.000 0.286 109 S C -1.117 173.594 174.600 0.186 0.000 1.098 109 S CA -0.691 57.580 58.200 0.118 0.000 0.930 109 S CB 2.055 65.311 63.200 0.094 0.000 1.070 109 S HN 0.884 nan 8.310 nan 0.000 0.480 110 T N 1.441 116.113 114.554 0.198 0.000 2.868 110 T HA 0.783 5.134 4.350 0.000 0.000 0.306 110 T C -2.129 172.720 174.700 0.248 0.000 1.224 110 T CA -0.562 61.617 62.100 0.132 0.000 1.012 110 T CB 1.014 69.913 68.868 0.051 0.000 1.221 110 T HN 0.708 nan 8.240 nan 0.000 0.499 111 Y N -0.346 119.935 120.300 -0.031 0.000 2.779 111 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 111 Y C -0.843 175.033 175.900 -0.039 0.000 1.252 111 Y CA -1.466 56.622 58.100 -0.020 0.000 1.072 111 Y CB 0.937 39.381 38.460 -0.028 0.000 1.343 111 Y HN 0.638 nan 8.280 nan 0.000 0.450 112 R N 1.717 122.286 120.500 0.116 0.000 2.210 112 R HA 0.543 4.883 4.340 0.000 0.000 0.338 112 R C 0.175 176.537 176.300 0.104 0.000 1.062 112 R CA 0.096 56.208 56.100 0.020 0.000 0.902 112 R CB 0.285 30.625 30.300 0.067 0.000 1.050 112 R HN 1.017 nan 8.270 nan 0.000 0.461 113 G N 1.731 110.491 108.800 -0.066 0.000 2.525 113 G HA2 0.227 4.187 3.960 0.000 0.000 0.287 113 G HA3 0.227 4.187 3.960 0.000 0.000 0.287 113 G C -0.548 174.382 174.900 0.050 0.000 1.350 113 G CA -0.551 44.560 45.100 0.017 0.000 1.039 113 G HN 0.688 nan 8.290 nan 0.000 0.513 114 S N 0.000 115.760 115.700 0.100 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.304 58.200 0.173 0.000 1.107 114 S CB 0.000 63.270 63.200 0.116 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517