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 2zjp_1_R DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.003 0.000 1.155 4 P CA 0.000 63.101 63.100 0.001 0.000 0.800 4 P CB 0.000 31.701 31.700 0.002 0.000 0.726 5 S N 0.568 116.255 115.700 -0.023 0.000 4.155 5 S HA -0.040 4.430 4.470 -0.000 0.000 0.604 5 S C 0.591 175.141 174.600 -0.083 0.000 1.871 5 S CA 1.637 59.799 58.200 -0.063 0.000 4.248 5 S CB -1.681 61.506 63.200 -0.022 0.000 0.206 5 S HN 1.801 nan 8.310 nan 0.000 0.460 6 A N 0.501 123.280 122.820 -0.069 0.000 2.189 6 A HA 0.487 4.807 4.320 -0.000 0.000 0.563 6 A C 1.582 179.112 177.584 -0.090 0.000 0.534 6 A CA 1.017 53.019 52.037 -0.059 0.000 0.372 6 A CB -1.906 17.070 19.000 -0.039 0.000 3.240 6 A HN 2.868 nan 8.150 nan 0.000 0.455 7 G N 1.806 110.560 108.800 -0.076 0.000 2.467 7 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.302 7 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.302 7 G C 1.223 176.076 174.900 -0.080 0.000 0.930 7 G CA 1.761 46.808 45.100 -0.088 0.000 1.008 7 G HN 2.628 nan 8.290 nan 0.000 0.512 8 S N -2.044 113.563 115.700 -0.156 0.000 2.524 8 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 8 S C 1.730 176.287 174.600 -0.072 0.000 1.040 8 S CA 0.702 58.825 58.200 -0.127 0.000 0.915 8 S CB -0.090 62.999 63.200 -0.185 0.000 0.831 8 S HN 0.516 nan 8.310 nan 0.000 0.492 9 H N 1.705 120.822 119.070 0.078 0.000 2.325 9 H HA -0.117 4.439 4.556 0.000 0.000 0.293 9 H C 1.725 177.129 175.328 0.126 0.000 1.106 9 H CA 2.352 58.459 56.048 0.098 0.000 1.247 9 H CB -0.650 29.189 29.762 0.128 0.000 1.359 9 H HN 0.530 nan 8.280 nan 0.000 0.488 10 H N 0.267 119.399 119.070 0.103 0.000 3.033 10 H HA 0.077 4.633 4.556 -0.000 0.000 0.313 10 H C 0.732 176.074 175.328 0.024 0.000 1.029 10 H CA 1.094 57.180 56.048 0.064 0.000 1.259 10 H CB 0.054 29.851 29.762 0.058 0.000 1.630 10 H HN 0.322 nan 8.280 nan 0.000 0.830 11 N N -0.195 118.604 118.700 0.164 0.000 4.650 11 N HA -0.057 4.683 4.740 -0.000 0.000 0.147 11 N C -1.733 173.793 175.510 0.027 0.000 1.331 11 N CA 0.126 53.210 53.050 0.057 0.000 0.997 11 N CB -0.267 38.242 38.487 0.037 0.000 1.701 11 N HN 0.442 nan 8.380 nan 0.000 0.857 12 D N 1.550 121.949 120.400 -0.002 0.000 3.078 12 D HA -0.250 4.390 4.640 -0.000 0.000 0.204 12 D C -0.779 175.491 176.300 -0.049 0.000 1.209 12 D CA 1.327 55.307 54.000 -0.033 0.000 0.584 12 D CB -0.353 40.426 40.800 -0.035 0.000 1.030 12 D HN 0.468 nan 8.370 nan 0.000 0.398 13 K N 0.104 120.472 120.400 -0.053 0.000 2.468 13 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 13 K C -0.539 175.954 176.600 -0.178 0.000 0.932 13 K CA -0.945 55.290 56.287 -0.086 0.000 0.794 13 K CB 1.990 34.470 32.500 -0.032 0.000 1.241 13 K HN 0.070 nan 8.250 nan 0.000 0.428 14 L N 4.178 125.209 121.223 -0.320 0.000 2.259 14 L HA 0.249 4.589 4.340 -0.000 0.000 0.288 14 L C 0.639 177.130 176.870 -0.633 0.000 1.051 14 L CA -0.764 53.645 54.840 -0.718 0.000 0.824 14 L CB 0.208 41.733 42.059 -0.890 0.000 1.206 14 L HN 0.727 nan 8.230 nan 0.000 0.429 15 H N 2.115 120.995 119.070 -0.317 0.000 2.996 15 H HA 0.207 4.763 4.556 -0.000 0.000 0.285 15 H C -0.532 174.857 175.328 0.102 0.000 1.092 15 H CA -0.414 55.611 56.048 -0.038 0.000 1.221 15 H CB -0.999 28.836 29.762 0.123 0.000 1.277 15 H HN 0.382 nan 8.280 nan 0.000 0.668 16 F N -3.182 116.815 119.950 0.077 0.000 2.944 16 F HA 0.528 5.055 4.527 -0.000 0.000 0.324 16 F C -1.393 174.416 175.800 0.016 0.000 1.151 16 F CA -1.783 56.259 58.000 0.069 0.000 0.883 16 F CB 1.096 40.157 39.000 0.101 0.000 1.341 16 F HN -0.186 nan 8.300 nan 0.000 0.456 17 K N 0.975 121.584 120.400 0.349 0.000 2.095 17 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 17 K C 0.421 177.194 176.600 0.289 0.000 0.977 17 K CA -0.934 55.477 56.287 0.206 0.000 0.900 17 K CB 1.289 33.864 32.500 0.124 0.000 1.060 17 K HN 0.688 nan 8.250 nan 0.000 0.449 18 K N 0.807 121.303 120.400 0.160 0.000 2.555 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 18 K C 0.813 177.465 176.600 0.086 0.000 1.032 18 K CA 0.987 57.355 56.287 0.135 0.000 1.004 18 K CB 0.133 32.678 32.500 0.074 0.000 0.804 18 K HN 0.762 nan 8.250 nan 0.000 0.496 19 G N 0.130 108.979 108.800 0.081 0.000 2.728 19 G HA2 0.019 3.979 3.960 -0.000 0.000 0.203 19 G HA3 0.019 3.979 3.960 -0.000 0.000 0.203 19 G C -0.167 174.757 174.900 0.039 0.000 1.073 19 G CA -0.319 44.810 45.100 0.047 0.000 0.778 19 G HN 0.234 nan 8.290 nan 0.000 0.553 20 D N 1.133 121.569 120.400 0.059 0.000 2.300 20 D HA 0.280 4.920 4.640 -0.000 0.000 0.235 20 D C 0.264 176.562 176.300 -0.003 0.000 1.338 20 D CA 0.807 54.832 54.000 0.041 0.000 0.903 20 D CB 0.333 41.180 40.800 0.078 0.000 1.180 20 D HN -0.011 nan 8.370 nan 0.000 0.485 21 T N -0.209 114.336 114.554 -0.015 0.000 2.855 21 T HA 0.605 4.955 4.350 -0.000 0.000 0.281 21 T C -0.200 174.461 174.700 -0.065 0.000 1.007 21 T CA -0.677 61.399 62.100 -0.039 0.000 1.009 21 T CB 1.430 70.286 68.868 -0.021 0.000 0.983 21 T HN 0.054 nan 8.240 nan 0.000 0.455 22 V N 2.376 122.233 119.914 -0.094 0.000 3.160 22 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 22 V C -1.087 174.964 176.094 -0.072 0.000 1.181 22 V CA -1.261 60.973 62.300 -0.109 0.000 1.047 22 V CB 1.943 33.637 31.823 -0.215 0.000 1.068 22 V HN 0.878 nan 8.190 nan 0.000 0.441 23 I N -0.388 120.150 120.570 -0.054 0.000 2.474 23 I HA 0.671 4.841 4.170 -0.000 0.000 0.294 23 I C -0.335 175.768 176.117 -0.023 0.000 1.005 23 I CA -0.828 60.455 61.300 -0.029 0.000 1.113 23 I CB 1.659 39.651 38.000 -0.014 0.000 1.289 23 I HN 0.198 nan 8.210 nan 0.000 0.436 24 V N 6.567 126.478 119.914 -0.006 0.000 2.299 24 V HA 0.271 4.391 4.120 -0.000 0.000 0.255 24 V C 0.297 176.408 176.094 0.030 0.000 1.100 24 V CA -0.553 61.754 62.300 0.011 0.000 0.938 24 V CB 0.133 31.972 31.823 0.027 0.000 1.139 24 V HN 0.625 nan 8.190 nan 0.000 0.490 25 L N 3.651 124.890 121.223 0.026 0.000 2.439 25 L HA 0.840 5.180 4.340 -0.000 0.000 0.259 25 L C 0.275 177.169 176.870 0.040 0.000 1.129 25 L CA -0.341 54.516 54.840 0.028 0.000 0.803 25 L CB 0.456 42.527 42.059 0.021 0.000 1.161 25 L HN 0.916 nan 8.230 nan 0.000 0.462 26 S N -0.365 115.357 115.700 0.037 0.000 3.392 26 S HA 0.234 4.704 4.470 -0.000 0.000 0.856 26 S C 0.374 175.005 174.600 0.052 0.000 1.165 26 S CA 0.681 58.906 58.200 0.042 0.000 0.983 26 S CB -2.141 61.089 63.200 0.050 0.000 0.672 26 S HN 3.093 nan 8.310 nan 0.000 0.271 27 G N 2.986 111.815 108.800 0.048 0.000 2.632 27 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.224 27 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.224 27 G C -0.229 174.704 174.900 0.056 0.000 1.341 27 G CA 0.355 45.491 45.100 0.059 0.000 0.880 27 G HN 1.507 nan 8.290 nan 0.000 0.566 28 K N -0.104 120.345 120.400 0.081 0.000 2.127 28 K HA 0.493 4.813 4.320 -0.000 0.000 0.240 28 K C 0.958 177.612 176.600 0.090 0.000 1.024 28 K CA 0.024 56.308 56.287 -0.005 0.000 0.918 28 K CB 0.080 32.509 32.500 -0.117 0.000 1.108 28 K HN 0.960 nan 8.250 nan 0.000 0.485 29 H N -0.814 118.251 119.070 -0.008 0.000 2.936 29 H HA -0.132 4.424 4.556 0.000 0.000 0.276 29 H C -0.855 174.466 175.328 -0.011 0.000 1.216 29 H CA 0.857 56.898 56.048 -0.012 0.000 1.132 29 H CB -1.689 28.063 29.762 -0.017 0.000 1.303 29 H HN 0.526 nan 8.280 nan 0.000 0.370 30 K N 0.531 120.964 120.400 0.055 0.000 2.414 30 K HA 0.252 4.572 4.320 -0.000 0.000 0.272 30 K C 1.572 178.189 176.600 0.027 0.000 0.993 30 K CA 0.721 57.031 56.287 0.038 0.000 0.964 30 K CB 0.520 33.029 32.500 0.015 0.000 0.925 30 K HN 0.335 nan 8.250 nan 0.000 0.487 31 G N 0.853 109.666 108.800 0.022 0.000 2.228 31 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.270 31 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.270 31 G C 0.209 175.118 174.900 0.015 0.000 0.976 31 G CA 0.768 45.876 45.100 0.013 0.000 0.636 31 G HN 0.701 nan 8.290 nan 0.000 0.542 32 Q N 0.542 120.359 119.800 0.029 0.000 2.340 32 Q HA 0.550 4.890 4.340 -0.000 0.000 0.249 32 Q C 0.301 176.306 176.000 0.009 0.000 0.957 32 Q CA 0.517 56.337 55.803 0.029 0.000 0.882 32 Q CB 0.730 29.507 28.738 0.065 0.000 1.235 32 Q HN 0.302 nan 8.270 nan 0.000 0.439 33 T N 1.022 115.575 114.554 -0.001 0.000 2.927 33 T HA 0.884 5.234 4.350 -0.000 0.000 0.286 33 T C -0.875 173.811 174.700 -0.024 0.000 1.040 33 T CA 0.043 62.133 62.100 -0.017 0.000 1.010 33 T CB 1.582 70.440 68.868 -0.016 0.000 1.177 33 T HN 0.821 nan 8.240 nan 0.000 0.546 34 G N 1.529 110.305 108.800 -0.039 0.000 2.473 34 G HA2 0.396 4.356 3.960 -0.000 0.000 0.298 34 G HA3 0.396 4.356 3.960 -0.000 0.000 0.298 34 G C -1.581 173.289 174.900 -0.051 0.000 1.575 34 G CA -0.859 44.217 45.100 -0.041 0.000 0.846 34 G HN 0.788 nan 8.290 nan 0.000 0.585 35 K N 1.556 121.934 120.400 -0.037 0.000 2.322 35 K HA 0.468 4.788 4.320 -0.000 0.000 0.283 35 K C 0.603 177.181 176.600 -0.036 0.000 1.042 35 K CA -0.530 55.739 56.287 -0.030 0.000 0.958 35 K CB 0.808 33.299 32.500 -0.015 0.000 0.984 35 K HN 0.276 nan 8.250 nan 0.000 0.473 36 V N 6.026 125.917 119.914 -0.037 0.000 2.999 36 V HA -0.060 4.060 4.120 -0.000 0.000 0.307 36 V C 1.255 177.354 176.094 0.007 0.000 1.084 36 V CA 0.423 62.708 62.300 -0.024 0.000 1.155 36 V CB 0.717 32.550 31.823 0.016 0.000 0.975 36 V HN 0.854 nan 8.190 nan 0.000 0.490 37 L N 2.585 123.817 121.223 0.014 0.000 2.860 37 L HA 0.414 4.754 4.340 -0.000 0.000 0.251 37 L C -0.000 176.885 176.870 0.025 0.000 1.041 37 L CA 0.170 55.018 54.840 0.014 0.000 0.985 37 L CB 0.362 42.419 42.059 -0.002 0.000 1.656 37 L HN 0.343 nan 8.230 nan 0.000 0.526 38 L N 1.298 122.542 121.223 0.034 0.000 2.406 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 38 L C -0.609 176.303 176.870 0.070 0.000 0.982 38 L CA -0.350 54.512 54.840 0.037 0.000 0.843 38 L CB 2.117 44.185 42.059 0.015 0.000 1.225 38 L HN 0.018 nan 8.230 nan 0.000 0.412 39 A N 6.131 128.988 122.820 0.063 0.000 2.736 39 A HA 0.531 4.851 4.320 -0.000 0.000 0.335 39 A C -0.291 177.287 177.584 -0.010 0.000 1.446 39 A CA -0.330 51.739 52.037 0.053 0.000 1.028 39 A CB -0.150 18.863 19.000 0.022 0.000 1.154 39 A HN 0.688 nan 8.150 nan 0.000 0.507 40 L N 4.713 125.935 121.223 -0.001 0.000 2.352 40 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 40 L C -1.132 175.713 176.870 -0.043 0.000 1.109 40 L CA -1.620 53.210 54.840 -0.017 0.000 0.952 40 L CB 1.052 43.113 42.059 0.003 0.000 1.314 40 L HN 0.528 nan 8.230 nan 0.000 0.427 41 P HA -0.232 nan 4.420 nan 0.000 0.215 41 P C 1.233 178.491 177.300 -0.070 0.000 1.157 41 P CA 1.541 64.578 63.100 -0.105 0.000 0.874 41 P CB 0.224 31.862 31.700 -0.103 0.000 0.790 42 R N 0.180 120.651 120.500 -0.049 0.000 2.097 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 42 R C 1.596 177.874 176.300 -0.037 0.000 1.135 42 R CA 1.783 57.860 56.100 -0.039 0.000 0.934 42 R CB -0.782 29.500 30.300 -0.029 0.000 0.846 42 R HN 0.315 nan 8.270 nan 0.000 0.431 43 D N 0.348 120.737 120.400 -0.018 0.000 2.388 43 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 43 D C -0.170 176.154 176.300 0.041 0.000 1.133 43 D CA -0.019 53.983 54.000 0.003 0.000 0.831 43 D CB 0.661 41.479 40.800 0.030 0.000 0.962 43 D HN -0.006 nan 8.370 nan 0.000 0.502 44 Q N 0.970 120.772 119.800 0.003 0.000 2.434 44 Q HA -0.175 4.165 4.340 -0.000 0.000 0.299 44 Q C -0.785 175.347 176.000 0.220 0.000 1.286 44 Q CA 0.723 56.552 55.803 0.044 0.000 0.872 44 Q CB -1.151 27.529 28.738 -0.097 0.000 1.193 44 Q HN 0.262 nan 8.270 nan 0.000 0.466 45 K N -0.059 120.408 120.400 0.111 0.000 2.240 45 K HA 0.540 4.860 4.320 -0.000 0.000 0.271 45 K C -0.360 176.273 176.600 0.055 0.000 1.018 45 K CA -0.626 55.695 56.287 0.056 0.000 0.874 45 K CB 1.660 34.177 32.500 0.028 0.000 1.098 45 K HN -0.045 nan 8.250 nan 0.000 0.458 46 V N 2.769 122.703 119.914 0.033 0.000 2.540 46 V HA 0.260 4.380 4.120 -0.000 0.000 0.302 46 V C -0.086 175.998 176.094 -0.017 0.000 1.035 46 V CA -1.030 61.308 62.300 0.063 0.000 0.873 46 V CB 2.029 33.897 31.823 0.075 0.000 0.992 46 V HN 0.410 nan 8.190 nan 0.000 0.428 47 V N 5.937 125.848 119.914 -0.005 0.000 2.240 47 V HA 0.298 4.418 4.120 -0.000 0.000 0.265 47 V C -0.001 176.066 176.094 -0.046 0.000 1.073 47 V CA -0.218 62.062 62.300 -0.034 0.000 0.857 47 V CB 1.302 33.113 31.823 -0.020 0.000 1.114 47 V HN 0.658 nan 8.190 nan 0.000 0.469 48 V N 3.924 123.792 119.914 -0.076 0.000 2.617 48 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 48 V C 1.297 177.348 176.094 -0.072 0.000 1.048 48 V CA -0.459 61.793 62.300 -0.080 0.000 0.964 48 V CB 1.822 33.581 31.823 -0.108 0.000 1.004 48 V HN 0.826 nan 8.190 nan 0.000 0.466 49 E N 2.577 122.745 120.200 -0.053 0.000 2.463 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 49 E C 1.838 178.409 176.600 -0.048 0.000 1.045 49 E CA 0.858 57.233 56.400 -0.042 0.000 0.872 49 E CB 0.022 29.706 29.700 -0.027 0.000 0.797 49 E HN 0.946 nan 8.360 nan 0.000 0.538 50 G N 1.565 110.326 108.800 -0.066 0.000 2.813 50 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.208 50 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.208 50 G C 0.697 175.534 174.900 -0.104 0.000 1.395 50 G CA -0.016 45.045 45.100 -0.065 0.000 0.849 50 G HN 0.109 nan 8.290 nan 0.000 0.617 51 V N 1.976 121.720 119.914 -0.284 0.000 2.720 51 V HA 0.079 4.199 4.120 -0.000 0.000 0.307 51 V C 0.330 176.315 176.094 -0.182 0.000 1.071 51 V CA 0.230 62.228 62.300 -0.504 0.000 1.199 51 V CB 0.777 32.214 31.823 -0.643 0.000 0.900 51 V HN 0.535 nan 8.190 nan 0.000 0.494 52 N N 3.122 121.786 118.700 -0.061 0.000 2.312 52 N HA 0.715 5.455 4.740 -0.000 0.000 0.296 52 N C -1.542 173.969 175.510 0.001 0.000 1.193 52 N CA -0.345 52.694 53.050 -0.018 0.000 0.773 52 N CB 2.426 40.920 38.487 0.012 0.000 1.435 52 N HN 0.335 nan 8.380 nan 0.000 0.484 53 V N 2.262 122.173 119.914 -0.006 0.000 2.888 53 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 53 V C -0.601 175.493 176.094 0.001 0.000 1.114 53 V CA -0.741 61.559 62.300 0.000 0.000 0.940 53 V CB 2.263 34.080 31.823 -0.010 0.000 1.021 53 V HN 0.515 nan 8.190 nan 0.000 0.426 54 I N 3.131 123.704 120.570 0.005 0.000 2.557 54 I HA 0.294 4.464 4.170 -0.000 0.000 0.277 54 I C 0.422 176.540 176.117 0.002 0.000 1.106 54 I CA 0.281 61.583 61.300 0.003 0.000 1.180 54 I CB 0.972 38.975 38.000 0.005 0.000 1.392 54 I HN 0.714 nan 8.210 nan 0.000 0.506 55 T N 5.372 119.926 114.554 -0.000 0.000 2.927 55 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 55 T C 0.044 174.744 174.700 -0.001 0.000 0.998 55 T CA -0.614 61.485 62.100 -0.000 0.000 1.019 55 T CB 1.130 69.996 68.868 -0.002 0.000 1.061 55 T HN 0.524 nan 8.240 nan 0.000 0.518 56 K N 3.148 123.548 120.400 -0.000 0.000 2.213 56 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 56 K C -0.397 176.203 176.600 -0.001 0.000 1.002 56 K CA -0.962 55.325 56.287 -0.000 0.000 0.868 56 K CB 0.835 33.335 32.500 0.001 0.000 1.093 56 K HN 0.386 nan 8.250 nan 0.000 0.454 57 N N 2.350 121.049 118.700 -0.001 0.000 2.497 57 N HA 0.050 4.790 4.740 -0.000 0.000 0.271 57 N C -0.763 174.747 175.510 -0.001 0.000 1.142 57 N CA -0.363 52.686 53.050 -0.001 0.000 0.965 57 N CB 1.151 39.637 38.487 -0.001 0.000 1.077 57 N HN 0.368 nan 8.380 nan 0.000 0.462 58 V N 5.276 125.189 119.914 -0.001 0.000 2.276 58 V HA 0.143 4.263 4.120 -0.000 0.000 0.249 58 V C 0.335 176.429 176.094 -0.000 0.000 1.160 58 V CA -0.094 62.206 62.300 -0.000 0.000 1.042 58 V CB -0.285 31.538 31.823 0.000 0.000 1.224 58 V HN 0.381 nan 8.190 nan 0.000 0.496 59 K N 5.399 125.799 120.400 -0.000 0.000 2.533 59 K HA 0.372 4.692 4.320 -0.000 0.000 0.207 59 K C -2.301 174.299 176.600 -0.000 0.000 1.052 59 K CA -1.900 54.387 56.287 -0.000 0.000 1.030 59 K CB 1.562 34.062 32.500 -0.001 0.000 1.522 59 K HN 0.300 nan 8.250 nan 0.000 0.543 60 P HA -0.069 nan 4.420 nan 0.000 0.212 60 P C 0.433 177.733 177.300 -0.000 0.000 1.180 60 P CA 0.554 63.654 63.100 -0.000 0.000 0.770 60 P CB 0.228 31.928 31.700 0.000 0.000 0.568 61 S N -0.477 115.223 115.700 -0.000 0.000 3.077 61 S HA 0.013 4.483 4.470 -0.000 0.000 0.244 61 S C 0.534 175.134 174.600 -0.000 0.000 1.013 61 S CA 0.471 58.671 58.200 -0.000 0.000 1.121 61 S CB -1.254 61.946 63.200 -0.000 0.000 0.847 61 S HN 0.123 nan 8.310 nan 0.000 0.514 62 M N 2.092 121.691 119.600 -0.000 0.000 3.422 62 M HA 0.135 4.615 4.480 -0.000 0.000 0.248 62 M C 0.492 176.791 176.300 -0.000 0.000 1.433 62 M CA -0.158 55.142 55.300 -0.000 0.000 1.592 62 M CB -1.713 30.887 32.600 -0.001 0.000 1.078 62 M HN 0.052 nan 8.290 nan 0.000 0.578 63 T N 3.705 118.259 114.554 -0.000 0.000 1.855 63 T HA -0.196 4.154 4.350 -0.000 0.000 0.593 63 T C 0.194 174.893 174.700 -0.000 0.000 0.914 63 T CA 0.542 62.642 62.100 -0.000 0.000 3.154 63 T CB -1.460 67.408 68.868 -0.000 0.000 1.819 63 T HN 0.760 nan 8.240 nan 0.000 0.373 64 N N 0.510 119.209 118.700 -0.000 0.000 2.441 64 N HA -0.129 4.611 4.740 -0.000 0.000 0.292 64 N C -1.777 173.733 175.510 -0.000 0.000 1.378 64 N CA 0.352 53.402 53.050 -0.000 0.000 0.651 64 N CB -0.500 37.987 38.487 -0.000 0.000 0.926 64 N HN 0.353 nan 8.380 nan 0.000 0.517 65 P HA -0.217 nan 4.420 nan 0.000 0.202 65 P C 0.884 178.184 177.300 -0.000 0.000 1.149 65 P CA 1.601 64.701 63.100 -0.000 0.000 0.931 65 P CB 0.073 31.773 31.700 -0.000 0.000 0.762 66 Q N -2.075 117.725 119.800 -0.000 0.000 2.422 66 Q HA -0.192 4.148 4.340 -0.000 0.000 0.245 66 Q C 0.286 176.286 176.000 -0.000 0.000 0.922 66 Q CA 0.168 55.971 55.803 -0.000 0.000 1.192 66 Q CB -1.938 26.800 28.738 -0.000 0.000 1.641 66 Q HN 0.358 nan 8.270 nan 0.000 0.552 67 G N -0.582 108.218 108.800 -0.000 0.000 2.353 67 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 67 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 67 G C 0.590 175.490 174.900 -0.000 0.000 1.295 67 G CA 0.190 45.290 45.100 -0.000 0.000 0.884 67 G HN 0.417 nan 8.290 nan 0.000 0.537 68 G N 0.660 109.460 108.800 -0.000 0.000 3.088 68 G HA2 0.518 4.478 3.960 -0.000 0.000 0.197 68 G HA3 0.518 4.478 3.960 -0.000 0.000 0.197 68 G C -0.405 174.496 174.900 0.000 0.000 1.611 68 G CA -0.341 44.759 45.100 0.000 0.000 0.771 68 G HN 0.610 nan 8.290 nan 0.000 0.789 69 Q N 0.816 120.616 119.800 0.000 0.000 2.374 69 Q HA 0.299 4.639 4.340 -0.000 0.000 0.250 69 Q C -1.272 174.728 176.000 -0.000 0.000 0.918 69 Q CA -0.277 55.526 55.803 0.000 0.000 0.778 69 Q CB 2.685 31.423 28.738 0.001 0.000 1.328 69 Q HN 0.526 nan 8.270 nan 0.000 0.445 70 E N 1.436 121.635 120.200 -0.001 0.000 2.405 70 E HA 0.164 4.514 4.350 -0.000 0.000 0.253 70 E C -0.313 176.286 176.600 -0.002 0.000 1.257 70 E CA -0.453 55.946 56.400 -0.002 0.000 0.960 70 E CB 0.893 30.591 29.700 -0.003 0.000 1.077 70 E HN 0.282 nan 8.360 nan 0.000 0.512 71 Q N 1.698 121.497 119.800 -0.003 0.000 2.347 71 Q HA 0.289 4.629 4.340 -0.000 0.000 0.265 71 Q C -1.336 174.660 176.000 -0.006 0.000 1.024 71 Q CA -0.278 55.523 55.803 -0.003 0.000 0.731 71 Q CB 0.882 29.619 28.738 -0.001 0.000 1.245 71 Q HN 0.432 nan 8.270 nan 0.000 0.472 72 R N 1.227 121.721 120.500 -0.009 0.000 2.867 72 R HA 0.427 4.767 4.340 -0.000 0.000 0.268 72 R C -0.689 175.598 176.300 -0.022 0.000 1.014 72 R CA -0.845 55.247 56.100 -0.014 0.000 0.946 72 R CB 1.377 31.669 30.300 -0.013 0.000 1.208 72 R HN 0.468 nan 8.270 nan 0.000 0.477 73 E N 1.295 121.478 120.200 -0.028 0.000 2.366 73 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 73 E C -0.831 175.740 176.600 -0.050 0.000 1.051 73 E CA -0.541 55.833 56.400 -0.043 0.000 0.884 73 E CB 1.007 30.680 29.700 -0.044 0.000 1.006 73 E HN 0.106 nan 8.360 nan 0.000 0.417 74 L N 1.553 122.734 121.223 -0.071 0.000 2.372 74 L HA 0.426 4.766 4.340 -0.000 0.000 0.274 74 L C -0.383 176.424 176.870 -0.105 0.000 0.988 74 L CA -0.593 54.202 54.840 -0.075 0.000 0.833 74 L CB 1.274 43.294 42.059 -0.065 0.000 1.236 74 L HN 0.606 nan 8.230 nan 0.000 0.410 75 A N 5.260 128.023 122.820 -0.096 0.000 2.536 75 A HA 0.452 4.772 4.320 -0.000 0.000 0.234 75 A C -0.180 177.283 177.584 -0.203 0.000 1.076 75 A CA 0.511 52.474 52.037 -0.123 0.000 0.769 75 A CB 0.044 18.988 19.000 -0.093 0.000 1.020 75 A HN 0.816 nan 8.150 nan 0.000 0.508 76 L N -0.926 120.150 121.223 -0.245 0.000 2.311 76 L HA 0.522 4.862 4.340 -0.000 0.000 0.245 76 L C 0.610 177.208 176.870 -0.454 0.000 1.181 76 L CA -1.141 53.471 54.840 -0.380 0.000 1.167 76 L CB 0.668 42.610 42.059 -0.196 0.000 1.646 76 L HN 0.868 nan 8.230 nan 0.000 0.491 77 H N -0.441 118.638 119.070 0.014 0.000 5.278 77 H HA 0.382 4.938 4.556 -0.000 0.000 0.119 77 H C 0.421 175.802 175.328 0.087 0.000 1.321 77 H CA 0.355 56.415 56.048 0.021 0.000 0.304 77 H CB 0.414 30.165 29.762 -0.018 0.000 1.670 77 H HN 0.518 nan 8.280 nan 0.000 0.192 78 A N 0.939 123.938 122.820 0.299 0.000 2.430 78 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 78 A C 1.250 178.985 177.584 0.252 0.000 1.254 78 A CA 0.443 52.698 52.037 0.363 0.000 0.914 78 A CB -0.390 18.900 19.000 0.484 0.000 0.998 78 A HN 0.432 nan 8.150 nan 0.000 0.515 79 S N 0.425 116.232 115.700 0.179 0.000 2.894 79 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 79 S C 0.281 174.928 174.600 0.078 0.000 0.971 79 S CA 0.248 58.518 58.200 0.117 0.000 1.005 79 S CB -0.992 62.266 63.200 0.096 0.000 0.799 79 S HN 0.647 nan 8.310 nan 0.000 0.527 80 K N -0.745 119.710 120.400 0.092 0.000 2.501 80 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 80 K C -1.478 175.169 176.600 0.077 0.000 0.934 80 K CA -0.935 55.374 56.287 0.037 0.000 0.797 80 K CB 1.837 34.313 32.500 -0.040 0.000 1.270 80 K HN -0.079 nan 8.250 nan 0.000 0.431 81 V N 2.554 122.484 119.914 0.027 0.000 2.348 81 V HA 0.468 4.588 4.120 -0.000 0.000 0.270 81 V C 0.349 176.446 176.094 0.005 0.000 1.037 81 V CA -0.698 61.608 62.300 0.009 0.000 0.872 81 V CB 0.733 32.547 31.823 -0.016 0.000 1.002 81 V HN 0.992 nan 8.190 nan 0.000 0.464 82 A N 6.402 129.271 122.820 0.081 0.000 2.603 82 A HA 0.359 4.679 4.320 -0.000 0.000 0.235 82 A C 0.367 177.982 177.584 0.052 0.000 1.035 82 A CA -0.089 52.008 52.037 0.100 0.000 0.755 82 A CB -0.621 18.675 19.000 0.494 0.000 0.954 82 A HN 1.671 nan 8.150 nan 0.000 0.511 83 L N -0.363 120.870 121.223 0.017 0.000 1.476 83 L HA -0.040 4.300 4.340 -0.000 0.000 0.381 83 L C -0.413 176.464 176.870 0.011 0.000 1.004 83 L CA 0.434 55.287 54.840 0.021 0.000 1.178 83 L CB -1.728 40.365 42.059 0.056 0.000 0.087 83 L HN 0.791 nan 8.230 nan 0.000 0.353 84 V N 1.757 121.674 119.914 0.005 0.000 3.000 84 V HA 0.515 4.635 4.120 -0.000 0.000 0.300 84 V C 0.088 176.185 176.094 0.004 0.000 1.251 84 V CA 0.179 62.481 62.300 0.003 0.000 0.972 84 V CB 1.891 33.712 31.823 -0.003 0.000 1.065 84 V HN 1.167 nan 8.190 nan 0.000 0.431 85 D N 2.159 122.562 120.400 0.005 0.000 2.403 85 D HA 0.125 4.765 4.640 -0.000 0.000 0.280 85 D C -1.599 174.703 176.300 0.003 0.000 1.091 85 D CA 0.364 54.367 54.000 0.005 0.000 0.884 85 D CB 0.238 41.042 40.800 0.007 0.000 1.427 85 D HN 0.520 nan 8.370 nan 0.000 0.504 86 P HA 0.169 nan 4.420 nan 0.000 0.253 86 P C -0.497 176.803 177.300 0.001 0.000 1.281 86 P CA 0.448 63.549 63.100 0.002 0.000 0.792 86 P CB 0.095 31.795 31.700 0.001 0.000 1.193 87 E N -2.545 117.656 120.200 0.000 0.000 3.801 87 E HA -0.158 4.192 4.350 -0.000 0.000 0.319 87 E C 0.001 176.600 176.600 -0.001 0.000 0.784 87 E CA 1.095 57.494 56.400 -0.001 0.000 1.183 87 E CB -2.317 27.383 29.700 -0.000 0.000 1.601 87 E HN 0.462 nan 8.360 nan 0.000 0.441 88 T N -2.703 111.850 114.554 -0.001 0.000 2.896 88 T HA 0.616 4.966 4.350 -0.000 0.000 0.297 88 T C 0.671 175.370 174.700 -0.002 0.000 1.108 88 T CA -0.488 61.611 62.100 -0.001 0.000 1.004 88 T CB 1.990 70.857 68.868 -0.001 0.000 1.159 88 T HN 0.305 nan 8.240 nan 0.000 0.499 89 G N 1.052 109.851 108.800 -0.003 0.000 2.614 89 G HA2 0.358 4.318 3.960 -0.000 0.000 0.229 89 G HA3 0.358 4.318 3.960 -0.000 0.000 0.229 89 G C -0.416 174.481 174.900 -0.005 0.000 1.232 89 G CA -0.052 45.045 45.100 -0.005 0.000 0.857 89 G HN 1.152 nan 8.290 nan 0.000 0.560 90 K N 0.657 121.052 120.400 -0.007 0.000 2.570 90 K HA 0.646 4.966 4.320 -0.000 0.000 0.256 90 K C 0.076 176.671 176.600 -0.009 0.000 0.939 90 K CA -0.441 55.843 56.287 -0.005 0.000 0.833 90 K CB 1.072 33.573 32.500 0.001 0.000 1.318 90 K HN 0.689 nan 8.250 nan 0.000 0.433 91 A N 2.225 125.038 122.820 -0.012 0.000 2.668 91 A HA 0.575 4.895 4.320 -0.000 0.000 0.223 91 A C 0.112 177.695 177.584 -0.001 0.000 1.896 91 A CA 0.879 52.906 52.037 -0.016 0.000 0.922 91 A CB -0.405 18.586 19.000 -0.015 0.000 1.713 91 A HN 1.207 nan 8.150 nan 0.000 0.750 92 T N -4.139 110.416 114.554 0.002 0.000 3.289 92 T HA 0.554 4.904 4.350 -0.000 0.000 0.370 92 T C -0.354 174.351 174.700 0.009 0.000 1.546 92 T CA -0.032 62.075 62.100 0.012 0.000 1.144 92 T CB 1.073 69.955 68.868 0.024 0.000 1.379 92 T HN 1.258 nan 8.240 nan 0.000 0.478 93 R N 0.621 121.126 120.500 0.009 0.000 3.071 93 R HA 0.302 4.642 4.340 -0.000 0.000 0.138 93 R C -0.874 175.431 176.300 0.008 0.000 0.826 93 R CA -0.130 55.974 56.100 0.007 0.000 1.659 93 R CB 0.244 30.546 30.300 0.004 0.000 1.678 93 R HN 0.425 nan 8.270 nan 0.000 0.514 94 V N 4.166 124.085 119.914 0.008 0.000 2.356 94 V HA 0.332 4.452 4.120 -0.000 0.000 0.258 94 V C -0.192 175.908 176.094 0.009 0.000 1.065 94 V CA -0.289 62.016 62.300 0.008 0.000 0.935 94 V CB 0.514 32.341 31.823 0.006 0.000 1.061 94 V HN 0.241 nan 8.190 nan 0.000 0.484 95 R N 3.734 124.240 120.500 0.010 0.000 2.917 95 R HA 0.867 5.207 4.340 -0.000 0.000 0.220 95 R C 0.301 176.606 176.300 0.009 0.000 1.485 95 R CA -0.769 55.338 56.100 0.011 0.000 1.037 95 R CB 0.846 31.154 30.300 0.012 0.000 1.929 95 R HN 0.728 nan 8.270 nan 0.000 0.526 96 K N -1.686 118.719 120.400 0.009 0.000 4.760 96 K HA 0.067 4.387 4.320 -0.000 0.000 0.650 96 K C -1.451 175.153 176.600 0.007 0.000 0.771 96 K CA -0.809 55.482 56.287 0.007 0.000 0.904 96 K CB 0.298 32.802 32.500 0.007 0.000 1.919 96 K HN 0.599 nan 8.250 nan 0.000 0.909 97 Q N 0.431 120.235 119.800 0.007 0.000 2.630 97 Q HA 0.698 5.038 4.340 -0.000 0.000 0.295 97 Q C -1.124 174.880 176.000 0.007 0.000 0.944 97 Q CA -1.138 54.669 55.803 0.007 0.000 0.766 97 Q CB 1.926 30.667 28.738 0.006 0.000 1.471 97 Q HN 0.508 nan 8.270 nan 0.000 0.416 98 I N -0.128 120.446 120.570 0.007 0.000 3.654 98 I HA 0.291 4.461 4.170 -0.000 0.000 0.278 98 I C 1.493 177.613 176.117 0.006 0.000 1.193 98 I CA -1.115 60.189 61.300 0.007 0.000 1.087 98 I CB 1.482 39.486 38.000 0.008 0.000 1.372 98 I HN 0.682 nan 8.210 nan 0.000 0.507 99 V N -2.183 117.735 119.914 0.005 0.000 2.982 99 V HA -0.143 3.977 4.120 -0.000 0.000 0.265 99 V C 0.688 176.784 176.094 0.004 0.000 1.122 99 V CA 1.496 63.799 62.300 0.005 0.000 1.143 99 V CB -0.875 30.950 31.823 0.004 0.000 0.726 99 V HN 0.799 nan 8.190 nan 0.000 0.507 100 D N 1.167 121.570 120.400 0.005 0.000 2.590 100 D HA 0.287 4.927 4.640 -0.000 0.000 0.280 100 D C 1.505 177.808 176.300 0.005 0.000 1.197 100 D CA 0.401 54.404 54.000 0.005 0.000 0.967 100 D CB 0.701 41.505 40.800 0.006 0.000 0.987 100 D HN 0.330 nan 8.370 nan 0.000 0.508 101 G N 1.832 110.635 108.800 0.005 0.000 2.615 101 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 101 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 101 G C 1.268 176.171 174.900 0.004 0.000 1.135 101 G CA 0.147 45.249 45.100 0.004 0.000 0.772 101 G HN 0.364 nan 8.290 nan 0.000 0.542 102 K N -0.136 120.266 120.400 0.004 0.000 2.591 102 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 102 K C 0.428 177.030 176.600 0.005 0.000 1.026 102 K CA 0.159 56.449 56.287 0.004 0.000 1.127 102 K CB -0.151 32.352 32.500 0.003 0.000 0.871 102 K HN 0.289 nan 8.250 nan 0.000 0.507 103 K N -0.445 119.958 120.400 0.006 0.000 2.639 103 K HA 0.082 4.402 4.320 -0.000 0.000 0.279 103 K C -1.080 175.525 176.600 0.008 0.000 0.976 103 K CA -0.811 55.480 56.287 0.007 0.000 0.861 103 K CB 1.247 33.752 32.500 0.008 0.000 1.436 103 K HN -0.076 nan 8.250 nan 0.000 0.400 104 V N -0.450 119.470 119.914 0.010 0.000 3.211 104 V HA 0.721 4.841 4.120 -0.000 0.000 0.319 104 V C 0.076 176.179 176.094 0.014 0.000 1.096 104 V CA -0.738 61.569 62.300 0.011 0.000 1.029 104 V CB 1.596 33.425 31.823 0.011 0.000 1.137 104 V HN 0.854 nan 8.190 nan 0.000 0.453 105 R N -0.309 120.201 120.500 0.015 0.000 3.378 105 R HA 0.922 5.261 4.340 -0.000 0.000 0.224 105 R C -1.229 175.084 176.300 0.022 0.000 1.689 105 R CA -0.010 56.101 56.100 0.019 0.000 0.985 105 R CB 1.854 32.164 30.300 0.017 0.000 1.957 105 R HN 0.978 nan 8.270 nan 0.000 0.541 106 V N -3.556 116.372 119.914 0.023 0.000 3.264 106 V HA 0.892 5.012 4.120 -0.000 0.000 0.294 106 V C -1.519 174.588 176.094 0.022 0.000 1.429 106 V CA -0.897 61.419 62.300 0.025 0.000 1.053 106 V CB 1.491 33.335 31.823 0.036 0.000 1.128 106 V HN 1.029 nan 8.190 nan 0.000 0.452 107 A N 0.707 123.539 122.820 0.019 0.000 2.549 107 A HA 0.864 5.184 4.320 -0.000 0.000 0.291 107 A C -0.869 176.722 177.584 0.012 0.000 1.034 107 A CA 0.108 52.154 52.037 0.015 0.000 0.655 107 A CB 0.866 19.874 19.000 0.012 0.000 1.299 107 A HN 1.788 nan 8.150 nan 0.000 0.427 108 V N 0.247 120.167 119.914 0.009 0.000 6.942 108 V HA 0.590 4.710 4.120 -0.000 0.000 0.217 108 V C 2.510 178.607 176.094 0.004 0.000 1.638 108 V CA 0.556 62.859 62.300 0.006 0.000 0.756 108 V CB -0.345 31.481 31.823 0.005 0.000 1.773 108 V HN 1.717 nan 8.190 nan 0.000 0.336 109 A N -0.296 122.526 122.820 0.003 0.000 1.978 109 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 109 A C 1.919 179.505 177.584 0.003 0.000 1.170 109 A CA 2.358 54.397 52.037 0.002 0.000 0.636 109 A CB -0.488 18.513 19.000 0.002 0.000 0.810 109 A HN 0.538 nan 8.150 nan 0.000 0.448 110 S N -2.094 113.609 115.700 0.004 0.000 2.337 110 S HA 0.525 4.995 4.470 -0.000 0.000 0.258 110 S C 0.713 175.317 174.600 0.006 0.000 1.178 110 S CA 0.229 58.432 58.200 0.005 0.000 1.023 110 S CB 0.745 63.948 63.200 0.005 0.000 1.136 110 S HN 0.940 nan 8.310 nan 0.000 0.458 111 G N 1.040 109.844 108.800 0.007 0.000 4.876 111 G HA2 0.526 4.486 3.960 -0.000 0.000 0.219 111 G HA3 0.526 4.486 3.960 -0.000 0.000 0.219 111 G C -1.170 173.736 174.900 0.010 0.000 0.877 111 G CA -0.420 44.684 45.100 0.008 0.000 0.718 111 G HN 0.439 nan 8.290 nan 0.000 0.518 112 K N -0.122 120.285 120.400 0.011 0.000 2.430 112 K HA 0.937 5.257 4.320 -0.000 0.000 0.268 112 K C -0.181 176.429 176.600 0.017 0.000 1.043 112 K CA -0.603 55.692 56.287 0.013 0.000 0.899 112 K CB 2.004 34.511 32.500 0.011 0.000 1.472 112 K HN 0.316 nan 8.250 nan 0.000 0.451 113 T N 0.000 114.565 114.554 0.019 0.000 3.816 113 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 113 T CA 0.000 62.115 62.100 0.025 0.000 1.349 113 T CB 0.000 68.887 68.868 0.032 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658