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 1ic0_1_F DATA FIRST_RESID 3 DATA SEQUENCE NFNVVINAYD TTIPELNVEG VTVKNIRAFN VLNEPETLVV KKGDAVKVVV DATA SEQUENCE ENKSPISEGF SIDAFGVQEV IKAGETKTIS FTADKAGAFT IWCQLHPKNI DATA SEQUENCE HLPGTLNVVE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.209 175.510 -0.502 0.000 1.280 3 N CA 0.000 52.845 53.050 -0.341 0.000 0.885 3 N CB 0.000 38.325 38.487 -0.271 0.000 1.341 4 F N 1.788 121.733 119.950 -0.008 0.000 2.556 4 F HA 0.543 5.070 4.527 0.000 0.000 0.314 4 F C -0.905 174.897 175.800 0.003 0.000 1.106 4 F CA -0.729 57.278 58.000 0.012 0.000 0.911 4 F CB 1.740 40.764 39.000 0.039 0.000 1.190 4 F HN 0.002 nan 8.300 nan 0.000 0.448 5 N N 2.506 121.351 118.700 0.242 0.000 2.483 5 N HA 0.476 5.216 4.740 0.000 0.000 0.267 5 N C -1.457 174.122 175.510 0.115 0.000 0.998 5 N CA -0.234 52.890 53.050 0.123 0.000 0.918 5 N CB 2.532 41.068 38.487 0.081 0.000 1.215 5 N HN 0.212 nan 8.380 nan 0.000 0.500 6 V N 2.319 122.278 119.914 0.074 0.000 2.495 6 V HA 0.443 4.563 4.120 0.000 0.000 0.298 6 V C 0.077 176.206 176.094 0.059 0.000 1.031 6 V CA -0.747 61.602 62.300 0.082 0.000 0.871 6 V CB 2.125 34.015 31.823 0.112 0.000 0.988 6 V HN 0.255 nan 8.190 nan 0.000 0.432 7 V N 6.110 126.067 119.914 0.072 0.000 2.459 7 V HA 0.515 4.635 4.120 0.000 0.000 0.295 7 V C -0.187 175.948 176.094 0.069 0.000 1.029 7 V CA -0.500 61.832 62.300 0.054 0.000 0.874 7 V CB 1.929 33.779 31.823 0.045 0.000 0.985 7 V HN 0.669 nan 8.190 nan 0.000 0.438 8 I N 5.133 125.733 120.570 0.050 0.000 2.328 8 I HA 0.415 4.585 4.170 0.000 0.000 0.287 8 I C -0.172 175.922 176.117 -0.039 0.000 1.012 8 I CA -0.176 61.145 61.300 0.035 0.000 1.195 8 I CB 0.806 38.852 38.000 0.077 0.000 1.350 8 I HN 0.595 nan 8.210 nan 0.000 0.464 9 N N 4.656 123.309 118.700 -0.078 0.000 2.319 9 N HA 0.682 5.422 4.740 0.000 0.000 0.305 9 N C -0.822 174.442 175.510 -0.410 0.000 1.103 9 N CA -0.517 52.382 53.050 -0.252 0.000 0.815 9 N CB 2.616 40.922 38.487 -0.300 0.000 1.288 9 N HN 0.570 nan 8.380 nan 0.000 0.493 10 A N 1.521 124.009 122.820 -0.553 0.000 2.324 10 A HA 0.689 5.009 4.320 0.000 0.000 0.330 10 A C -1.535 175.503 177.584 -0.911 0.000 1.165 10 A CA -0.392 51.312 52.037 -0.555 0.000 0.813 10 A CB 0.389 19.217 19.000 -0.287 0.000 1.197 10 A HN 0.631 nan 8.150 nan 0.000 0.484 11 Y N 0.532 120.496 120.300 -0.560 0.000 2.373 11 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 11 Y C -0.510 174.998 175.900 -0.653 0.000 0.979 11 Y CA -0.715 57.119 58.100 -0.443 0.000 1.080 11 Y CB 2.280 40.574 38.460 -0.277 0.000 1.190 11 Y HN 0.724 nan 8.280 nan 0.000 0.446 12 D N 2.076 122.347 120.400 -0.215 0.000 2.453 12 D HA 0.390 5.030 4.640 0.000 0.000 0.238 12 D C -1.133 175.207 176.300 0.068 0.000 1.088 12 D CA -0.209 53.794 54.000 0.005 0.000 0.854 12 D CB 1.092 42.032 40.800 0.233 0.000 1.076 12 D HN 0.428 nan 8.370 nan 0.000 0.533 13 T N 3.282 117.882 114.554 0.076 0.000 2.786 13 T HA 0.528 4.878 4.350 0.000 0.000 0.283 13 T C -0.675 174.064 174.700 0.065 0.000 0.992 13 T CA -0.528 61.607 62.100 0.059 0.000 0.954 13 T CB 1.432 70.319 68.868 0.032 0.000 0.934 13 T HN 0.231 nan 8.240 nan 0.000 0.440 14 T N 4.789 119.376 114.554 0.054 0.000 2.965 14 T HA 0.456 4.806 4.350 0.000 0.000 0.306 14 T C -0.652 174.067 174.700 0.032 0.000 0.991 14 T CA -0.595 61.533 62.100 0.046 0.000 1.001 14 T CB 0.418 69.316 68.868 0.050 0.000 0.984 14 T HN 0.367 nan 8.240 nan 0.000 0.446 15 I N 5.205 125.790 120.570 0.026 0.000 2.563 15 I HA 0.293 4.463 4.170 0.000 0.000 0.276 15 I C -2.127 174.000 176.117 0.016 0.000 1.074 15 I CA -2.722 58.589 61.300 0.019 0.000 1.124 15 I CB 1.252 39.260 38.000 0.014 0.000 1.225 15 I HN 0.238 nan 8.210 nan 0.000 0.482 16 P HA -0.115 nan 4.420 nan 0.000 0.216 16 P C 0.401 177.708 177.300 0.010 0.000 1.150 16 P CA 1.496 64.604 63.100 0.013 0.000 0.837 16 P CB 0.561 32.269 31.700 0.012 0.000 0.786 17 E N -0.455 119.751 120.200 0.009 0.000 2.291 17 E HA 0.377 4.727 4.350 0.000 0.000 0.276 17 E C -1.853 174.751 176.600 0.007 0.000 0.896 17 E CA -0.910 55.494 56.400 0.007 0.000 0.774 17 E CB 1.432 31.136 29.700 0.007 0.000 1.227 17 E HN -0.171 nan 8.360 nan 0.000 0.413 18 L N 4.595 125.821 121.223 0.006 0.000 2.356 18 L HA 0.583 4.923 4.340 0.000 0.000 0.277 18 L C -1.260 175.612 176.870 0.003 0.000 0.996 18 L CA -0.373 54.470 54.840 0.004 0.000 0.822 18 L CB 1.450 43.512 42.059 0.004 0.000 1.256 18 L HN 0.340 nan 8.230 nan 0.000 0.413 19 N N 4.310 123.011 118.700 0.003 0.000 2.623 19 N HA 0.337 5.077 4.740 0.000 0.000 0.256 19 N C -1.894 173.617 175.510 0.001 0.000 1.045 19 N CA -0.089 52.962 53.050 0.002 0.000 0.863 19 N CB 1.814 40.302 38.487 0.002 0.000 1.182 19 N HN 0.482 nan 8.380 nan 0.000 0.523 20 V N 3.282 123.196 119.914 0.000 0.000 2.444 20 V HA 0.353 4.474 4.120 0.000 0.000 0.294 20 V C -0.035 176.058 176.094 -0.001 0.000 1.022 20 V CA -0.349 61.950 62.300 -0.000 0.000 0.850 20 V CB 0.718 32.540 31.823 -0.001 0.000 0.992 20 V HN 0.767 nan 8.190 nan 0.000 0.426 21 E N 4.856 125.055 120.200 -0.000 0.000 2.238 21 E HA -0.268 4.082 4.350 0.000 0.000 0.219 21 E C 1.154 177.754 176.600 -0.000 0.000 1.275 21 E CA 0.701 57.100 56.400 -0.001 0.000 0.714 21 E CB -1.404 28.295 29.700 -0.001 0.000 1.154 21 E HN 1.760 nan 8.360 nan 0.000 0.363 22 G N -1.607 107.193 108.800 0.000 0.000 2.234 22 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 22 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 22 G C 0.420 175.320 174.900 0.000 0.000 0.987 22 G CA 0.208 45.309 45.100 0.000 0.000 0.625 22 G HN 0.403 nan 8.290 nan 0.000 0.532 23 V N 1.793 121.707 119.914 -0.000 0.000 2.432 23 V HA 0.592 4.712 4.120 0.000 0.000 0.275 23 V C 0.567 176.661 176.094 0.000 0.000 1.043 23 V CA 0.161 62.461 62.300 -0.000 0.000 0.925 23 V CB 1.603 33.426 31.823 -0.001 0.000 0.985 23 V HN 0.255 nan 8.190 nan 0.000 0.466 24 T N 4.960 119.514 114.554 0.001 0.000 2.767 24 T HA 0.610 4.960 4.350 0.000 0.000 0.284 24 T C -0.413 174.288 174.700 0.002 0.000 0.973 24 T CA -0.285 61.816 62.100 0.002 0.000 0.996 24 T CB 1.341 70.210 68.868 0.002 0.000 0.927 24 T HN 0.389 nan 8.240 nan 0.000 0.456 25 V N 4.751 124.667 119.914 0.002 0.000 2.638 25 V HA 0.526 4.646 4.120 0.000 0.000 0.306 25 V C -0.353 175.744 176.094 0.004 0.000 1.052 25 V CA -1.087 61.215 62.300 0.003 0.000 0.885 25 V CB 2.056 33.880 31.823 0.002 0.000 0.999 25 V HN 0.667 nan 8.190 nan 0.000 0.424 26 K N 2.554 122.957 120.400 0.005 0.000 2.156 26 K HA 0.483 4.803 4.320 0.000 0.000 0.250 26 K C 0.047 176.652 176.600 0.008 0.000 0.955 26 K CA -0.803 55.488 56.287 0.007 0.000 0.855 26 K CB 1.069 33.572 32.500 0.006 0.000 1.101 26 K HN 0.723 nan 8.250 nan 0.000 0.434 27 N N 1.064 119.770 118.700 0.010 0.000 2.686 27 N HA -0.229 4.511 4.740 0.000 0.000 0.261 27 N C -0.568 174.951 175.510 0.015 0.000 1.001 27 N CA 0.706 53.763 53.050 0.013 0.000 0.764 27 N CB -1.308 37.186 38.487 0.012 0.000 0.898 27 N HN 0.496 nan 8.380 nan 0.000 0.544 28 I N 0.535 121.115 120.570 0.016 0.000 2.371 28 I HA 0.218 4.388 4.170 0.000 0.000 0.290 28 I C 1.001 177.134 176.117 0.027 0.000 1.028 28 I CA -0.093 61.218 61.300 0.018 0.000 1.345 28 I CB 0.995 39.003 38.000 0.014 0.000 1.407 28 I HN 0.011 nan 8.210 nan 0.000 0.501 29 R N 5.760 126.280 120.500 0.034 0.000 2.518 29 R HA 0.742 5.082 4.340 0.000 0.000 0.287 29 R C -2.091 174.248 176.300 0.065 0.000 1.135 29 R CA -0.540 55.590 56.100 0.051 0.000 0.967 29 R CB 1.838 32.167 30.300 0.048 0.000 1.212 29 R HN 0.728 nan 8.270 nan 0.000 0.422 30 A N 4.530 127.399 122.820 0.082 0.000 2.488 30 A HA 0.725 5.045 4.320 0.000 0.000 0.298 30 A C -1.987 175.686 177.584 0.147 0.000 1.044 30 A CA -0.622 51.473 52.037 0.097 0.000 0.693 30 A CB 1.425 20.454 19.000 0.048 0.000 1.272 30 A HN 0.547 nan 8.150 nan 0.000 0.402 31 F N 2.833 122.807 119.950 0.039 0.000 2.529 31 F HA 0.689 5.216 4.527 0.000 0.000 0.320 31 F C -0.654 175.181 175.800 0.059 0.000 1.118 31 F CA -0.306 57.722 58.000 0.047 0.000 0.915 31 F CB 1.623 40.636 39.000 0.022 0.000 1.161 31 F HN 0.638 nan 8.300 nan 0.000 0.445 32 N N 3.558 122.060 118.700 -0.329 0.000 2.591 32 N HA 0.513 5.253 4.740 0.000 0.000 0.263 32 N C -1.988 173.421 175.510 -0.169 0.000 1.308 32 N CA -0.513 52.496 53.050 -0.068 0.000 0.837 32 N CB 2.764 41.256 38.487 0.008 0.000 1.548 32 N HN 0.300 nan 8.380 nan 0.000 0.493 33 V N 1.949 121.834 119.914 -0.049 0.000 2.487 33 V HA 0.572 4.692 4.120 0.000 0.000 0.298 33 V C -0.400 175.565 176.094 -0.215 0.000 1.028 33 V CA -0.576 61.607 62.300 -0.196 0.000 0.860 33 V CB 1.729 33.371 31.823 -0.300 0.000 0.991 33 V HN 0.408 nan 8.190 nan 0.000 0.427 34 L N 3.795 124.966 121.223 -0.087 0.000 2.362 34 L HA 0.620 4.960 4.340 0.000 0.000 0.271 34 L C -0.541 176.361 176.870 0.053 0.000 1.002 34 L CA -0.817 54.039 54.840 0.027 0.000 0.818 34 L CB 2.249 44.379 42.059 0.118 0.000 1.298 34 L HN 0.473 nan 8.230 nan 0.000 0.420 35 N N 1.757 120.539 118.700 0.138 0.000 2.434 35 N HA 0.310 5.050 4.740 0.000 0.000 0.272 35 N C -1.042 174.548 175.510 0.133 0.000 1.040 35 N CA -0.222 52.939 53.050 0.184 0.000 0.956 35 N CB 1.081 39.718 38.487 0.250 0.000 1.108 35 N HN 0.510 nan 8.380 nan 0.000 0.481 36 E N 2.471 122.743 120.200 0.121 0.000 2.220 36 E HA 0.335 4.685 4.350 0.000 0.000 0.256 36 E C -2.429 174.226 176.600 0.092 0.000 0.881 36 E CA -1.703 54.754 56.400 0.095 0.000 0.766 36 E CB 1.890 31.645 29.700 0.091 0.000 1.187 36 E HN 0.361 nan 8.360 nan 0.000 0.419 37 P HA 0.104 nan 4.420 nan 0.000 0.276 37 P C 0.034 177.377 177.300 0.071 0.000 1.252 37 P CA -0.260 62.879 63.100 0.065 0.000 0.802 37 P CB 1.010 32.740 31.700 0.051 0.000 1.035 38 E N -1.013 119.222 120.200 0.057 0.000 2.250 38 E HA 0.030 4.380 4.350 0.000 0.000 0.192 38 E C -0.105 176.515 176.600 0.033 0.000 0.986 38 E CA 0.851 57.288 56.400 0.062 0.000 0.849 38 E CB 0.079 29.812 29.700 0.056 0.000 0.797 38 E HN 0.424 nan 8.360 nan 0.000 0.482 39 T N 1.563 116.123 114.554 0.010 0.000 2.797 39 T HA 0.513 4.863 4.350 0.000 0.000 0.279 39 T C -0.460 174.194 174.700 -0.075 0.000 0.991 39 T CA -0.474 61.620 62.100 -0.011 0.000 0.979 39 T CB 1.217 70.088 68.868 0.005 0.000 0.943 39 T HN -0.043 nan 8.240 nan 0.000 0.444 40 L N 3.139 124.292 121.223 -0.116 0.000 2.376 40 L HA 0.683 5.023 4.340 0.000 0.000 0.275 40 L C -0.794 176.011 176.870 -0.108 0.000 0.987 40 L CA -1.146 53.506 54.840 -0.312 0.000 0.828 40 L CB 1.897 43.651 42.059 -0.510 0.000 1.249 40 L HN 0.328 nan 8.230 nan 0.000 0.409 41 V N 3.866 123.771 119.914 -0.015 0.000 2.417 41 V HA 0.684 4.804 4.120 0.000 0.000 0.291 41 V C 0.021 176.230 176.094 0.192 0.000 1.024 41 V CA -0.629 61.731 62.300 0.099 0.000 0.861 41 V CB 2.008 33.888 31.823 0.096 0.000 0.985 41 V HN 0.569 nan 8.190 nan 0.000 0.436 42 V N 1.791 121.805 119.914 0.167 0.000 3.167 42 V HA 0.772 4.892 4.120 0.000 0.000 0.310 42 V C -0.859 175.297 176.094 0.104 0.000 1.207 42 V CA -1.137 61.256 62.300 0.154 0.000 1.059 42 V CB 2.487 34.392 31.823 0.137 0.000 1.079 42 V HN 0.602 nan 8.190 nan 0.000 0.446 43 K N 1.444 121.883 120.400 0.066 0.000 2.143 43 K HA 0.395 4.715 4.320 0.000 0.000 0.272 43 K C -0.275 176.353 176.600 0.048 0.000 1.001 43 K CA -0.565 55.754 56.287 0.054 0.000 0.915 43 K CB 1.516 34.035 32.500 0.031 0.000 1.047 43 K HN 0.891 nan 8.250 nan 0.000 0.458 44 K N 0.274 120.716 120.400 0.070 0.000 2.511 44 K HA -0.028 4.292 4.320 0.000 0.000 0.280 44 K C 0.621 177.245 176.600 0.040 0.000 1.008 44 K CA 1.380 57.716 56.287 0.081 0.000 1.050 44 K CB -0.047 32.512 32.500 0.098 0.000 0.889 44 K HN 0.781 nan 8.250 nan 0.000 0.484 45 G N 2.973 111.789 108.800 0.027 0.000 2.148 45 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 45 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 45 G C -0.562 174.310 174.900 -0.047 0.000 0.981 45 G CA 0.301 45.400 45.100 -0.002 0.000 0.670 45 G HN 0.740 nan 8.290 nan 0.000 0.528 46 D N 0.420 120.772 120.400 -0.079 0.000 2.304 46 D HA 0.600 5.240 4.640 0.000 0.000 0.247 46 D C 0.602 176.784 176.300 -0.196 0.000 1.089 46 D CA 0.784 54.717 54.000 -0.113 0.000 0.910 46 D CB 1.261 42.006 40.800 -0.093 0.000 1.199 46 D HN 0.607 nan 8.370 nan 0.000 0.426 47 A N 2.209 124.925 122.820 -0.174 0.000 2.527 47 A HA 0.419 4.739 4.320 0.000 0.000 0.313 47 A C -0.222 177.210 177.584 -0.253 0.000 1.410 47 A CA -0.567 51.345 52.037 -0.208 0.000 1.060 47 A CB -0.104 18.817 19.000 -0.132 0.000 1.137 47 A HN 0.364 nan 8.150 nan 0.000 0.542 48 V N 3.542 123.199 119.914 -0.428 0.000 2.567 48 V HA 0.393 4.513 4.120 0.000 0.000 0.289 48 V C -0.014 175.936 176.094 -0.241 0.000 1.049 48 V CA -0.440 61.634 62.300 -0.375 0.000 0.969 48 V CB 1.424 32.870 31.823 -0.627 0.000 0.995 48 V HN 0.731 nan 8.190 nan 0.000 0.471 49 K N 3.324 123.686 120.400 -0.063 0.000 2.507 49 K HA 0.597 4.917 4.320 0.000 0.000 0.252 49 K C -1.479 175.191 176.600 0.117 0.000 0.943 49 K CA -0.491 55.800 56.287 0.007 0.000 0.808 49 K CB 2.209 34.685 32.500 -0.041 0.000 1.142 49 K HN 0.400 nan 8.250 nan 0.000 0.426 50 V N 2.851 122.844 119.914 0.131 0.000 2.407 50 V HA 0.301 4.421 4.120 0.000 0.000 0.291 50 V C -0.158 175.927 176.094 -0.016 0.000 1.018 50 V CA -1.049 61.325 62.300 0.123 0.000 0.842 50 V CB 1.915 33.805 31.823 0.112 0.000 0.996 50 V HN 0.389 nan 8.190 nan 0.000 0.426 51 V N 6.094 126.009 119.914 0.002 0.000 2.334 51 V HA 0.275 4.395 4.120 0.000 0.000 0.267 51 V C 0.083 176.134 176.094 -0.071 0.000 1.040 51 V CA -0.342 61.935 62.300 -0.039 0.000 0.866 51 V CB 1.446 33.263 31.823 -0.010 0.000 1.019 51 V HN 0.628 nan 8.190 nan 0.000 0.468 52 V N 5.178 125.002 119.914 -0.149 0.000 2.333 52 V HA 0.308 4.428 4.120 0.000 0.000 0.274 52 V C 0.312 176.357 176.094 -0.081 0.000 1.028 52 V CA -0.478 61.724 62.300 -0.162 0.000 0.851 52 V CB 1.356 32.961 31.823 -0.364 0.000 1.000 52 V HN 0.919 nan 8.190 nan 0.000 0.456 53 E N 4.501 124.680 120.200 -0.034 0.000 2.115 53 E HA 0.220 4.570 4.350 0.000 0.000 0.282 53 E C -0.290 176.310 176.600 -0.001 0.000 0.987 53 E CA -0.587 55.803 56.400 -0.015 0.000 0.797 53 E CB 0.704 30.401 29.700 -0.005 0.000 1.086 53 E HN 0.663 nan 8.360 nan 0.000 0.397 54 N N 4.495 123.196 118.700 0.001 0.000 2.469 54 N HA 0.066 4.806 4.740 0.000 0.000 0.239 54 N C -0.410 175.101 175.510 0.001 0.000 1.053 54 N CA -0.107 52.951 53.050 0.015 0.000 0.937 54 N CB 0.700 39.205 38.487 0.029 0.000 1.163 54 N HN 0.404 nan 8.380 nan 0.000 0.509 55 K N 0.925 121.316 120.400 -0.014 0.000 2.469 55 K HA 0.080 4.400 4.320 0.000 0.000 0.201 55 K C 0.085 176.653 176.600 -0.053 0.000 1.028 55 K CA -0.122 56.144 56.287 -0.036 0.000 1.170 55 K CB 0.204 32.672 32.500 -0.052 0.000 0.874 55 K HN 0.357 nan 8.250 nan 0.000 0.507 56 S N 1.284 116.967 115.700 -0.028 0.000 2.537 56 S HA 0.200 4.670 4.470 0.000 0.000 0.275 56 S C -1.998 172.609 174.600 0.011 0.000 1.272 56 S CA -1.696 56.493 58.200 -0.019 0.000 1.050 56 S CB 0.968 64.184 63.200 0.026 0.000 0.961 56 S HN -0.069 nan 8.310 nan 0.000 0.496 57 P HA 0.070 nan 4.420 nan 0.000 0.234 57 P C -0.018 177.305 177.300 0.038 0.000 1.162 57 P CA 0.822 63.936 63.100 0.022 0.000 0.759 57 P CB -0.317 31.399 31.700 0.027 0.000 0.813 58 I N -7.670 112.938 120.570 0.062 0.000 3.343 58 I HA 0.469 4.639 4.170 0.000 0.000 0.315 58 I C -0.530 175.653 176.117 0.110 0.000 1.153 58 I CA -1.470 59.880 61.300 0.084 0.000 0.952 58 I CB 1.707 39.768 38.000 0.102 0.000 1.287 58 I HN -0.537 nan 8.210 nan 0.000 0.472 59 S N 1.629 117.396 115.700 0.112 0.000 2.562 59 S HA 0.263 4.733 4.470 0.000 0.000 0.281 59 S C -0.358 174.321 174.600 0.132 0.000 1.333 59 S CA -0.369 57.886 58.200 0.091 0.000 1.052 59 S CB 0.104 63.338 63.200 0.057 0.000 0.884 59 S HN 0.473 nan 8.310 nan 0.000 0.506 60 E N 0.547 120.800 120.200 0.089 0.000 2.343 60 E HA 0.572 4.922 4.350 0.000 0.000 0.270 60 E C 0.018 176.621 176.600 0.006 0.000 0.895 60 E CA -0.691 55.768 56.400 0.100 0.000 0.767 60 E CB 2.042 31.871 29.700 0.215 0.000 1.248 60 E HN 0.660 nan 8.360 nan 0.000 0.440 61 G N 0.254 109.003 108.800 -0.085 0.000 2.441 61 G HA2 0.637 4.597 3.960 0.000 0.000 0.334 61 G HA3 0.637 4.597 3.960 0.000 0.000 0.334 61 G C -1.489 173.360 174.900 -0.084 0.000 1.161 61 G CA -0.491 44.518 45.100 -0.151 0.000 0.935 61 G HN 0.292 nan 8.290 nan 0.000 0.488 62 F N 1.392 121.178 119.950 -0.274 0.000 2.941 62 F HA 0.542 5.069 4.527 0.000 0.000 0.359 62 F C -0.285 175.320 175.800 -0.325 0.000 1.231 62 F CA -0.504 57.351 58.000 -0.241 0.000 1.089 62 F CB 1.409 40.340 39.000 -0.114 0.000 1.407 62 F HN 0.430 nan 8.300 nan 0.000 0.538 63 S N 5.861 121.152 115.700 -0.681 0.000 2.600 63 S HA 0.781 5.252 4.470 0.000 0.000 0.300 63 S C -0.837 173.511 174.600 -0.419 0.000 1.087 63 S CA -0.702 57.134 58.200 -0.606 0.000 0.965 63 S CB 2.184 64.776 63.200 -1.013 0.000 1.089 63 S HN 0.471 nan 8.310 nan 0.000 0.496 64 I N 2.024 122.493 120.570 -0.167 0.000 2.588 64 I HA 0.182 4.352 4.170 0.000 0.000 0.278 64 I C -0.545 175.572 176.117 0.001 0.000 1.144 64 I CA -0.475 60.816 61.300 -0.015 0.000 1.074 64 I CB 1.667 39.610 38.000 -0.094 0.000 1.235 64 I HN 0.421 nan 8.210 nan 0.000 0.472 65 D N 3.803 124.280 120.400 0.128 0.000 2.116 65 D HA -0.214 4.426 4.640 0.000 0.000 0.193 65 D C 2.262 178.482 176.300 -0.134 0.000 0.998 65 D CA 1.915 55.945 54.000 0.050 0.000 0.836 65 D CB 0.154 41.024 40.800 0.116 0.000 0.951 65 D HN 0.657 nan 8.370 nan 0.000 0.449 66 A N -0.119 122.522 122.820 -0.298 0.000 1.997 66 A HA -0.184 4.136 4.320 0.000 0.000 0.221 66 A C 1.193 178.187 177.584 -0.984 0.000 1.172 66 A CA 1.209 52.785 52.037 -0.768 0.000 0.645 66 A CB -0.681 17.409 19.000 -1.515 0.000 0.813 66 A HN 0.306 nan 8.150 nan 0.000 0.454 67 F N -0.838 118.959 119.950 -0.256 0.000 2.881 67 F HA 0.457 4.984 4.527 0.000 0.000 0.343 67 F C 1.411 177.113 175.800 -0.163 0.000 1.233 67 F CA -0.079 57.806 58.000 -0.191 0.000 1.262 67 F CB 0.015 38.883 39.000 -0.220 0.000 0.980 67 F HN 0.214 nan 8.300 nan 0.000 0.506 68 G N 1.288 110.068 108.800 -0.033 0.000 2.422 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.301 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.301 68 G C -0.239 174.640 174.900 -0.035 0.000 0.981 68 G CA 0.185 45.273 45.100 -0.020 0.000 0.994 68 G HN 0.271 nan 8.290 nan 0.000 0.514 69 V N 0.257 120.122 119.914 -0.081 0.000 2.350 69 V HA 0.566 4.686 4.120 0.000 0.000 0.276 69 V C 0.346 176.376 176.094 -0.107 0.000 1.028 69 V CA -0.175 62.065 62.300 -0.100 0.000 0.860 69 V CB 1.767 33.477 31.823 -0.188 0.000 0.990 69 V HN 0.521 nan 8.190 nan 0.000 0.453 70 Q N 3.869 123.616 119.800 -0.088 0.000 2.878 70 Q HA 0.348 4.688 4.340 0.000 0.000 0.232 70 Q C -1.142 174.804 176.000 -0.089 0.000 0.893 70 Q CA -0.408 55.311 55.803 -0.140 0.000 0.742 70 Q CB 1.318 29.977 28.738 -0.132 0.000 1.354 70 Q HN 0.734 nan 8.270 nan 0.000 0.466 71 E N 1.429 121.592 120.200 -0.062 0.000 2.235 71 E HA 0.542 4.892 4.350 0.000 0.000 0.265 71 E C -0.905 175.668 176.600 -0.046 0.000 0.940 71 E CA -0.877 55.505 56.400 -0.030 0.000 0.819 71 E CB 2.586 32.291 29.700 0.008 0.000 1.206 71 E HN 0.285 nan 8.360 nan 0.000 0.409 72 V N 2.970 122.861 119.914 -0.039 0.000 2.447 72 V HA 0.287 4.407 4.120 0.000 0.000 0.292 72 V C -0.460 175.624 176.094 -0.017 0.000 1.021 72 V CA -0.767 61.510 62.300 -0.038 0.000 0.850 72 V CB 1.266 33.061 31.823 -0.046 0.000 1.005 72 V HN 0.478 nan 8.190 nan 0.000 0.426 73 I N 3.957 124.526 120.570 -0.001 0.000 2.336 73 I HA 0.449 4.619 4.170 0.000 0.000 0.292 73 I C 0.579 176.705 176.117 0.015 0.000 0.991 73 I CA -0.692 60.609 61.300 0.002 0.000 1.227 73 I CB 1.281 39.283 38.000 0.003 0.000 1.366 73 I HN 0.557 nan 8.210 nan 0.000 0.466 74 K N 3.378 123.784 120.400 0.009 0.000 2.230 74 K HA 0.402 4.722 4.320 0.000 0.000 0.253 74 K C 0.343 176.956 176.600 0.020 0.000 1.008 74 K CA -0.444 55.853 56.287 0.016 0.000 0.910 74 K CB 0.647 33.153 32.500 0.009 0.000 0.994 74 K HN 0.762 nan 8.250 nan 0.000 0.495 75 A N 0.879 123.714 122.820 0.025 0.000 2.520 75 A HA 0.334 4.655 4.320 0.000 0.000 0.245 75 A C 1.261 178.851 177.584 0.010 0.000 1.072 75 A CA 0.733 52.784 52.037 0.022 0.000 0.761 75 A CB -0.782 18.232 19.000 0.024 0.000 1.004 75 A HN 0.907 nan 8.150 nan 0.000 0.499 76 G N 1.183 109.986 108.800 0.005 0.000 2.212 76 G HA2 -0.218 3.742 3.960 0.000 0.000 0.266 76 G HA3 -0.218 3.742 3.960 0.000 0.000 0.266 76 G C 0.258 175.157 174.900 -0.002 0.000 0.978 76 G CA 0.623 45.722 45.100 -0.001 0.000 0.632 76 G HN 0.804 nan 8.290 nan 0.000 0.537 77 E N 0.439 120.638 120.200 -0.001 0.000 2.342 77 E HA 0.617 4.967 4.350 0.000 0.000 0.257 77 E C 0.030 176.623 176.600 -0.011 0.000 1.150 77 E CA 0.250 56.647 56.400 -0.005 0.000 0.926 77 E CB 1.001 30.698 29.700 -0.004 0.000 1.074 77 E HN 0.187 nan 8.360 nan 0.000 0.449 78 T N 1.309 115.853 114.554 -0.017 0.000 2.912 78 T HA 0.482 4.832 4.350 0.000 0.000 0.299 78 T C -0.529 174.151 174.700 -0.035 0.000 1.052 78 T CA -0.727 61.357 62.100 -0.027 0.000 0.996 78 T CB 1.948 70.803 68.868 -0.022 0.000 1.070 78 T HN 0.261 nan 8.240 nan 0.000 0.465 79 K N 1.415 121.782 120.400 -0.055 0.000 2.498 79 K HA 0.568 4.888 4.320 0.000 0.000 0.254 79 K C -1.290 175.262 176.600 -0.080 0.000 0.933 79 K CA -0.562 55.689 56.287 -0.060 0.000 0.806 79 K CB 1.865 34.327 32.500 -0.064 0.000 1.301 79 K HN 0.547 nan 8.250 nan 0.000 0.432 80 T N 4.462 118.983 114.554 -0.055 0.000 2.743 80 T HA 0.366 4.717 4.350 0.000 0.000 0.292 80 T C -0.077 174.602 174.700 -0.035 0.000 0.972 80 T CA -0.623 61.448 62.100 -0.047 0.000 0.967 80 T CB 0.192 69.046 68.868 -0.024 0.000 0.926 80 T HN 0.306 nan 8.240 nan 0.000 0.459 81 I N 4.280 124.823 120.570 -0.045 0.000 2.342 81 I HA 0.344 4.514 4.170 0.000 0.000 0.291 81 I C 0.733 176.938 176.117 0.146 0.000 1.010 81 I CA -0.473 60.843 61.300 0.026 0.000 1.308 81 I CB 0.607 38.590 38.000 -0.027 0.000 1.400 81 I HN 0.651 nan 8.210 nan 0.000 0.488 82 S N 6.999 122.807 115.700 0.180 0.000 2.521 82 S HA 0.910 5.380 4.470 0.000 0.000 0.295 82 S C -0.758 174.026 174.600 0.307 0.000 1.098 82 S CA -0.597 57.708 58.200 0.175 0.000 0.999 82 S CB 2.254 65.491 63.200 0.062 0.000 1.034 82 S HN 0.535 nan 8.310 nan 0.000 0.483 83 F N -1.728 118.201 119.950 -0.034 0.000 2.858 83 F HA 0.771 5.298 4.527 0.000 0.000 0.319 83 F C -1.411 174.320 175.800 -0.116 0.000 1.166 83 F CA -0.929 57.037 58.000 -0.057 0.000 0.899 83 F CB 0.750 39.718 39.000 -0.055 0.000 1.332 83 F HN 0.476 nan 8.300 nan 0.000 0.461 84 T N 1.272 115.739 114.554 -0.145 0.000 2.829 84 T HA 0.711 5.061 4.350 0.000 0.000 0.280 84 T C -0.299 174.200 174.700 -0.334 0.000 0.999 84 T CA -0.156 61.776 62.100 -0.281 0.000 0.983 84 T CB 1.561 70.383 68.868 -0.078 0.000 0.968 84 T HN 0.957 nan 8.240 nan 0.000 0.446 85 A N 2.389 124.939 122.820 -0.450 0.000 3.015 85 A HA 0.342 4.663 4.320 0.000 0.000 0.293 85 A C 1.029 178.648 177.584 0.059 0.000 1.572 85 A CA -0.673 51.108 52.037 -0.427 0.000 1.274 85 A CB -0.789 18.024 19.000 -0.312 0.000 1.156 85 A HN 0.906 nan 8.150 nan 0.000 0.562 86 D N 0.360 120.926 120.400 0.275 0.000 2.363 86 D HA 0.010 4.650 4.640 0.000 0.000 0.226 86 D C 0.279 176.738 176.300 0.265 0.000 1.020 86 D CA 0.882 55.024 54.000 0.237 0.000 0.892 86 D CB 0.053 40.973 40.800 0.201 0.000 0.900 86 D HN 0.420 nan 8.370 nan 0.000 0.531 87 K N 0.099 120.741 120.400 0.403 0.000 2.471 87 K HA 0.663 4.983 4.320 0.000 0.000 0.252 87 K C -1.008 175.879 176.600 0.479 0.000 0.938 87 K CA -0.941 55.540 56.287 0.324 0.000 0.796 87 K CB 2.502 35.109 32.500 0.178 0.000 1.161 87 K HN 0.061 nan 8.250 nan 0.000 0.425 88 A N 1.786 124.817 122.820 0.351 0.000 2.304 88 A HA 0.853 5.173 4.320 0.000 0.000 0.271 88 A C 0.457 178.212 177.584 0.285 0.000 1.091 88 A CA 0.624 52.853 52.037 0.319 0.000 0.812 88 A CB 0.495 19.598 19.000 0.172 0.000 1.056 88 A HN 0.878 nan 8.150 nan 0.000 0.489 89 G N -1.334 107.538 108.800 0.119 0.000 2.325 89 G HA2 0.564 4.524 3.960 0.000 0.000 0.285 89 G HA3 0.564 4.524 3.960 0.000 0.000 0.285 89 G C -0.579 174.034 174.900 -0.478 0.000 1.303 89 G CA -0.077 44.872 45.100 -0.252 0.000 0.970 89 G HN 2.118 nan 8.290 nan 0.000 0.490 90 A N -0.490 121.890 122.820 -0.734 0.000 2.318 90 A HA 0.893 5.213 4.320 0.000 0.000 0.317 90 A C -1.109 176.025 177.584 -0.750 0.000 1.159 90 A CA -0.465 51.272 52.037 -0.500 0.000 0.799 90 A CB 0.533 19.391 19.000 -0.237 0.000 1.194 90 A HN 1.193 nan 8.150 nan 0.000 0.479 91 F N 0.727 120.720 119.950 0.072 0.000 2.540 91 F HA 0.437 4.964 4.527 0.000 0.000 0.317 91 F C 0.709 176.535 175.800 0.043 0.000 1.104 91 F CA -0.510 57.523 58.000 0.057 0.000 0.913 91 F CB 2.333 41.404 39.000 0.118 0.000 1.170 91 F HN 0.425 nan 8.300 nan 0.000 0.450 92 T N 4.609 119.263 114.554 0.166 0.000 2.870 92 T HA 0.296 4.646 4.350 0.000 0.000 0.300 92 T C 0.091 174.896 174.700 0.175 0.000 0.989 92 T CA -0.122 62.039 62.100 0.102 0.000 1.139 92 T CB 0.153 69.011 68.868 -0.016 0.000 0.920 92 T HN 0.178 nan 8.240 nan 0.000 0.537 93 I N 5.789 126.407 120.570 0.080 0.000 2.304 93 I HA 0.404 4.574 4.170 0.000 0.000 0.291 93 I C -0.036 176.079 176.117 -0.005 0.000 1.018 93 I CA -0.941 60.302 61.300 -0.095 0.000 1.260 93 I CB 0.403 38.254 38.000 -0.249 0.000 1.390 93 I HN 0.744 nan 8.210 nan 0.000 0.475 94 W N 6.209 127.309 121.300 -0.333 0.000 3.032 94 W HA 0.508 5.168 4.660 0.000 0.000 0.341 94 W C -1.490 174.824 176.519 -0.342 0.000 1.202 94 W CA -1.687 55.486 57.345 -0.286 0.000 1.132 94 W CB 1.007 30.357 29.460 -0.183 0.000 1.465 94 W HN 0.485 nan 8.180 nan 0.000 0.576 95 C N 2.972 122.067 119.300 -0.340 0.000 2.295 95 C HA 0.368 4.828 4.460 0.000 0.000 0.331 95 C C 0.853 175.613 174.990 -0.384 0.000 1.280 95 C CA -0.199 58.500 59.018 -0.531 0.000 1.746 95 C CB 0.064 27.373 27.740 -0.718 0.000 2.328 95 C HN 0.623 nan 8.230 nan 0.000 0.521 96 Q N 4.329 123.752 119.800 -0.628 0.000 2.320 96 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 96 Q C 0.587 176.479 176.000 -0.180 0.000 0.910 96 Q CA 0.401 55.947 55.803 -0.430 0.000 0.946 96 Q CB -0.172 28.189 28.738 -0.628 0.000 1.062 96 Q HN 0.714 nan 8.270 nan 0.000 0.503 97 L N -1.113 119.945 121.223 -0.275 0.000 2.537 97 L HA 0.247 4.587 4.340 0.000 0.000 0.224 97 L C 0.098 176.883 176.870 -0.143 0.000 1.065 97 L CA 0.669 55.333 54.840 -0.293 0.000 0.860 97 L CB -0.005 41.720 42.059 -0.557 0.000 1.086 97 L HN 0.210 nan 8.230 nan 0.000 0.482 98 H N -1.906 117.207 119.070 0.073 0.000 2.834 98 H HA 0.449 5.005 4.556 0.000 0.000 0.369 98 H C -2.217 173.182 175.328 0.118 0.000 1.174 98 H CA -2.458 53.654 56.048 0.107 0.000 1.165 98 H CB 0.717 30.578 29.762 0.164 0.000 1.820 98 H HN -0.237 nan 8.280 nan 0.000 0.558 99 P HA -0.010 nan 4.420 nan 0.000 0.265 99 P C 0.046 177.456 177.300 0.184 0.000 1.193 99 P CA 0.077 63.279 63.100 0.170 0.000 0.765 99 P CB 0.776 32.554 31.700 0.130 0.000 0.823 100 K N 1.802 122.287 120.400 0.141 0.000 2.442 100 K HA -0.150 4.170 4.320 0.000 0.000 0.198 100 K C 1.308 177.983 176.600 0.126 0.000 1.044 100 K CA 0.825 57.191 56.287 0.132 0.000 0.948 100 K CB -0.156 32.389 32.500 0.075 0.000 0.762 100 K HN 0.348 nan 8.250 nan 0.000 0.472 101 N N 0.471 119.241 118.700 0.117 0.000 2.416 101 N HA -0.017 4.724 4.740 0.000 0.000 0.177 101 N C 1.171 176.762 175.510 0.135 0.000 1.036 101 N CA 0.647 53.758 53.050 0.103 0.000 0.901 101 N CB 0.331 38.865 38.487 0.079 0.000 0.976 101 N HN 0.040 nan 8.380 nan 0.000 0.444 102 I N -1.008 119.671 120.570 0.181 0.000 2.681 102 I HA 0.007 4.177 4.170 0.000 0.000 0.247 102 I C 0.563 176.841 176.117 0.268 0.000 1.091 102 I CA 0.543 61.978 61.300 0.224 0.000 1.442 102 I CB -1.082 37.061 38.000 0.238 0.000 1.219 102 I HN 0.151 nan 8.210 nan 0.000 0.451 103 H N 3.142 122.327 119.070 0.192 0.000 2.818 103 H HA 0.398 4.954 4.556 0.000 0.000 0.269 103 H C -0.174 175.241 175.328 0.145 0.000 1.277 103 H CA -0.531 55.629 56.048 0.187 0.000 1.290 103 H CB 0.108 30.020 29.762 0.250 0.000 1.479 103 H HN 0.051 nan 8.280 nan 0.000 0.507 104 L N 6.692 128.116 121.223 0.334 0.000 2.525 104 L HA 0.100 4.440 4.340 0.000 0.000 0.278 104 L C -1.922 175.085 176.870 0.227 0.000 1.218 104 L CA -1.722 53.250 54.840 0.220 0.000 0.878 104 L CB 0.140 42.281 42.059 0.137 0.000 1.127 104 L HN 0.588 nan 8.230 nan 0.000 0.492 105 P HA 0.361 nan 4.420 nan 0.000 0.278 105 P C -0.217 177.129 177.300 0.076 0.000 1.266 105 P CA -0.363 62.796 63.100 0.099 0.000 0.807 105 P CB 1.093 32.840 31.700 0.078 0.000 1.094 106 G N -1.025 107.805 108.800 0.050 0.000 3.222 106 G HA2 0.712 4.672 3.960 0.000 0.000 0.263 106 G HA3 0.712 4.672 3.960 0.000 0.000 0.263 106 G C -1.498 173.419 174.900 0.029 0.000 1.312 106 G CA -0.558 44.564 45.100 0.038 0.000 0.934 106 G HN 0.438 nan 8.290 nan 0.000 0.577 107 T N 0.094 114.666 114.554 0.030 0.000 2.923 107 T HA 0.509 4.859 4.350 0.000 0.000 0.311 107 T C -1.252 173.492 174.700 0.075 0.000 1.183 107 T CA -0.414 61.717 62.100 0.051 0.000 1.020 107 T CB 1.842 70.728 68.868 0.032 0.000 1.165 107 T HN 0.473 nan 8.240 nan 0.000 0.482 108 L N 3.315 124.634 121.223 0.160 0.000 2.298 108 L HA 0.542 4.882 4.340 0.000 0.000 0.284 108 L C -0.957 176.087 176.870 0.291 0.000 1.013 108 L CA -0.663 54.315 54.840 0.230 0.000 0.824 108 L CB 0.667 42.939 42.059 0.354 0.000 1.221 108 L HN 0.612 nan 8.230 nan 0.000 0.418 109 N N 4.427 123.244 118.700 0.195 0.000 2.372 109 N HA 0.403 5.143 4.740 0.000 0.000 0.291 109 N C -1.106 174.533 175.510 0.215 0.000 1.024 109 N CA -0.391 52.759 53.050 0.166 0.000 0.873 109 N CB 2.799 41.333 38.487 0.078 0.000 1.206 109 N HN 0.281 nan 8.380 nan 0.000 0.486 110 V N 2.571 122.643 119.914 0.263 0.000 2.349 110 V HA 0.233 4.354 4.120 0.000 0.000 0.284 110 V C 0.804 177.002 176.094 0.174 0.000 1.014 110 V CA -0.817 61.636 62.300 0.255 0.000 0.826 110 V CB 1.101 33.166 31.823 0.403 0.000 1.009 110 V HN 0.458 nan 8.190 nan 0.000 0.431 111 V N 1.617 121.603 119.914 0.119 0.000 3.613 111 V HA 0.778 4.898 4.120 0.000 0.000 0.283 111 V C 0.291 176.433 176.094 0.080 0.000 1.052 111 V CA -0.431 61.920 62.300 0.085 0.000 0.937 111 V CB 0.949 32.810 31.823 0.064 0.000 1.241 111 V HN 0.822 nan 8.190 nan 0.000 0.429 112 E N 0.000 120.235 120.200 0.059 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.431 56.400 0.051 0.000 0.976 112 E CB 0.000 29.729 29.700 0.048 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440