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 3izs_1_j DATA FIRST_RESID 1 DATA SEQUENCE MAESHRLYVK GKHLSYQRSK RVNNPNVSLI KIEGVATPQD AQFYLGKRIA DATA SEQUENCE YVYRASKEVR GSKIRVMWGK VTRTHGNSGV VRATFRNNLP AKTFGASVRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N -0.635 122.169 122.820 -0.027 0.000 3.347 2 A HA 0.659 4.979 4.320 0.000 0.000 0.100 2 A C -1.255 176.259 177.584 -0.117 0.000 1.449 2 A CA 0.778 52.700 52.037 -0.191 0.000 2.562 2 A CB 0.775 19.502 19.000 -0.455 0.000 2.850 2 A HN 0.396 nan 8.150 nan 0.000 1.227 3 E N -2.024 118.154 120.200 -0.035 0.000 6.034 3 E HA 0.183 4.533 4.350 0.000 0.000 0.553 3 E C 0.144 176.650 176.600 -0.157 0.000 1.578 3 E CA 0.741 57.189 56.400 0.079 0.000 3.050 3 E CB -1.287 28.486 29.700 0.121 0.000 0.781 3 E HN 1.535 nan 8.360 nan 0.000 0.262 4 S N -0.532 114.986 115.700 -0.304 0.000 2.695 4 S HA 0.272 4.742 4.470 0.000 0.000 0.250 4 S C 0.485 174.955 174.600 -0.216 0.000 1.355 4 S CA 1.051 59.116 58.200 -0.226 0.000 0.965 4 S CB 0.382 63.496 63.200 -0.143 0.000 0.987 4 S HN 0.608 nan 8.310 nan 0.000 0.576 5 H N -0.951 118.121 119.070 0.003 0.000 2.963 5 H HA 0.251 4.807 4.556 0.000 0.000 0.119 5 H C -0.215 175.113 175.328 -0.001 0.000 1.241 5 H CA 0.183 56.237 56.048 0.010 0.000 1.137 5 H CB -0.643 29.122 29.762 0.005 0.000 0.727 5 H HN 0.563 nan 8.280 nan 0.000 0.218 6 R N 1.892 122.446 120.500 0.091 0.000 2.771 6 R HA -0.139 4.201 4.340 0.000 0.000 0.234 6 R C -0.234 176.014 176.300 -0.086 0.000 0.896 6 R CA 0.710 56.747 56.100 -0.105 0.000 0.973 6 R CB -0.176 29.885 30.300 -0.398 0.000 0.913 6 R HN 0.183 nan 8.270 nan 0.000 0.395 7 L N 2.364 123.508 121.223 -0.131 0.000 2.344 7 L HA 0.475 4.815 4.340 0.000 0.000 0.272 7 L C 0.159 176.975 176.870 -0.089 0.000 1.035 7 L CA -0.734 54.095 54.840 -0.019 0.000 0.807 7 L CB 0.660 42.727 42.059 0.014 0.000 1.237 7 L HN 0.532 nan 8.230 nan 0.000 0.442 8 Y N 0.624 120.935 120.300 0.019 0.000 3.171 8 Y HA 0.715 5.265 4.550 0.000 0.000 0.271 8 Y C -0.371 175.536 175.900 0.012 0.000 1.865 8 Y CA -0.691 57.416 58.100 0.012 0.000 0.855 8 Y CB 1.112 39.577 38.460 0.007 0.000 1.298 8 Y HN 0.153 nan 8.280 nan 0.000 0.635 9 V N 1.324 121.352 119.914 0.191 0.000 2.830 9 V HA 0.022 4.142 4.120 0.000 0.000 0.262 9 V C -1.235 174.903 176.094 0.073 0.000 1.866 9 V CA -1.365 61.023 62.300 0.146 0.000 0.916 9 V CB 0.701 32.623 31.823 0.164 0.000 1.346 9 V HN 0.547 nan 8.190 nan 0.000 0.563 10 K N 1.919 122.336 120.400 0.029 0.000 2.395 10 K HA 0.950 5.270 4.320 0.000 0.000 0.245 10 K C 0.097 176.683 176.600 -0.023 0.000 1.017 10 K CA -0.242 56.044 56.287 -0.000 0.000 0.852 10 K CB 2.652 35.144 32.500 -0.014 0.000 1.311 10 K HN 0.983 nan 8.250 nan 0.000 0.452 11 G N 0.634 109.396 108.800 -0.062 0.000 2.606 11 G HA2 0.431 4.391 3.960 0.000 0.000 0.300 11 G HA3 0.431 4.391 3.960 0.000 0.000 0.300 11 G C -1.710 173.085 174.900 -0.175 0.000 1.360 11 G CA -0.635 44.406 45.100 -0.097 0.000 0.783 11 G HN 0.349 nan 8.290 nan 0.000 0.484 12 K N 0.032 120.317 120.400 -0.192 0.000 2.328 12 K HA 0.468 4.788 4.320 0.000 0.000 0.246 12 K C -1.117 175.301 176.600 -0.303 0.000 0.955 12 K CA -0.996 55.174 56.287 -0.195 0.000 0.817 12 K CB 1.902 34.362 32.500 -0.067 0.000 1.208 12 K HN 0.525 nan 8.250 nan 0.000 0.432 13 H N 2.503 121.569 119.070 -0.007 0.000 2.562 13 H HA 0.129 4.685 4.556 0.000 0.000 0.314 13 H C 1.003 176.397 175.328 0.109 0.000 1.079 13 H CA -0.136 55.971 56.048 0.098 0.000 1.349 13 H CB 1.356 31.201 29.762 0.138 0.000 1.432 13 H HN 0.433 nan 8.280 nan 0.000 0.479 14 L N 2.073 123.411 121.223 0.191 0.000 2.044 14 L HA -0.089 4.251 4.340 0.000 0.000 0.205 14 L C 0.225 177.183 176.870 0.146 0.000 1.075 14 L CA 1.002 55.919 54.840 0.129 0.000 0.747 14 L CB 0.175 42.277 42.059 0.071 0.000 0.903 14 L HN 0.676 nan 8.230 nan 0.000 0.435 15 S N -3.293 112.527 115.700 0.199 0.000 2.756 15 S HA 0.265 4.735 4.470 0.000 0.000 0.295 15 S C -1.345 173.381 174.600 0.210 0.000 0.945 15 S CA -0.946 57.312 58.200 0.097 0.000 0.838 15 S CB 0.053 63.192 63.200 -0.102 0.000 1.042 15 S HN 0.038 nan 8.310 nan 0.000 0.467 16 Y N 1.026 121.254 120.300 -0.120 0.000 2.341 16 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 16 Y C 0.250 176.093 175.900 -0.095 0.000 0.965 16 Y CA -0.640 57.440 58.100 -0.033 0.000 1.108 16 Y CB 2.009 40.497 38.460 0.047 0.000 1.180 16 Y HN 0.633 nan 8.280 nan 0.000 0.458 17 Q N 4.418 124.253 119.800 0.059 0.000 2.368 17 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 17 Q C -0.921 175.106 176.000 0.045 0.000 1.009 17 Q CA -0.869 54.941 55.803 0.011 0.000 0.818 17 Q CB 1.579 30.310 28.738 -0.012 0.000 1.239 17 Q HN 0.563 nan 8.270 nan 0.000 0.464 18 R N 1.498 122.028 120.500 0.050 0.000 2.369 18 R HA 0.286 4.626 4.340 0.000 0.000 0.310 18 R C -0.517 175.805 176.300 0.037 0.000 1.141 18 R CA -0.234 55.903 56.100 0.062 0.000 1.116 18 R CB 0.993 31.340 30.300 0.077 0.000 1.135 18 R HN 0.436 nan 8.270 nan 0.000 0.529 19 S N 1.725 117.443 115.700 0.030 0.000 2.526 19 S HA 0.657 5.127 4.470 0.000 0.000 0.293 19 S C -0.633 173.978 174.600 0.019 0.000 1.092 19 S CA -0.768 57.443 58.200 0.018 0.000 0.980 19 S CB 1.739 64.944 63.200 0.009 0.000 1.048 19 S HN 0.466 nan 8.310 nan 0.000 0.483 20 K N 0.861 121.270 120.400 0.014 0.000 2.250 20 K HA 0.472 4.792 4.320 0.000 0.000 0.261 20 K C -0.207 176.399 176.600 0.009 0.000 1.047 20 K CA -1.180 55.115 56.287 0.013 0.000 0.884 20 K CB 1.377 33.887 32.500 0.016 0.000 1.476 20 K HN 0.727 nan 8.250 nan 0.000 0.445 21 R N 0.190 120.693 120.500 0.007 0.000 2.835 21 R HA -0.102 4.238 4.340 0.000 0.000 0.279 21 R C -0.394 175.910 176.300 0.008 0.000 0.968 21 R CA 0.208 56.311 56.100 0.006 0.000 1.134 21 R CB 0.110 30.412 30.300 0.004 0.000 1.036 21 R HN 0.216 nan 8.270 nan 0.000 0.459 22 V N 3.678 123.597 119.914 0.008 0.000 2.377 22 V HA 0.013 4.133 4.120 0.000 0.000 0.254 22 V C 0.784 176.883 176.094 0.008 0.000 1.060 22 V CA 0.710 63.016 62.300 0.009 0.000 1.068 22 V CB -0.246 31.583 31.823 0.010 0.000 1.113 22 V HN 0.766 nan 8.190 nan 0.000 0.484 23 N N 2.441 121.146 118.700 0.008 0.000 2.676 23 N HA 0.074 4.815 4.740 0.000 0.000 0.301 23 N C 0.177 175.692 175.510 0.009 0.000 0.746 23 N CA -0.346 52.709 53.050 0.007 0.000 1.211 23 N CB 0.484 38.974 38.487 0.005 0.000 1.549 23 N HN 0.477 nan 8.380 nan 0.000 1.309 24 N N 2.021 120.727 118.700 0.009 0.000 2.408 24 N HA 0.235 4.975 4.740 0.000 0.000 0.260 24 N C -1.747 173.772 175.510 0.015 0.000 1.242 24 N CA -0.518 52.538 53.050 0.010 0.000 0.959 24 N CB 1.534 40.026 38.487 0.009 0.000 1.201 24 N HN 0.165 nan 8.380 nan 0.000 0.511 25 P HA 0.234 nan 4.420 nan 0.000 0.184 25 P C -0.687 176.634 177.300 0.036 0.000 1.005 25 P CA 0.451 63.567 63.100 0.026 0.000 0.923 25 P CB 1.372 33.086 31.700 0.023 0.000 0.748 26 N N -1.791 116.932 118.700 0.038 0.000 3.134 26 N HA 0.274 5.014 4.740 0.000 0.000 0.235 26 N C -1.824 173.709 175.510 0.039 0.000 1.092 26 N CA -0.196 52.886 53.050 0.053 0.000 1.038 26 N CB 2.195 40.737 38.487 0.093 0.000 1.684 26 N HN -0.178 nan 8.380 nan 0.000 0.551 27 V N 0.779 120.705 119.914 0.020 0.000 2.962 27 V HA 0.764 4.884 4.120 0.000 0.000 0.313 27 V C -0.570 175.462 176.094 -0.103 0.000 1.099 27 V CA -0.556 61.733 62.300 -0.020 0.000 0.971 27 V CB 2.188 34.000 31.823 -0.018 0.000 1.028 27 V HN 0.872 nan 8.190 nan 0.000 0.430 28 S N 3.549 119.135 115.700 -0.189 0.000 2.575 28 S HA 0.793 5.263 4.470 0.000 0.000 0.278 28 S C -1.283 173.180 174.600 -0.229 0.000 1.139 28 S CA -0.767 57.132 58.200 -0.502 0.000 0.954 28 S CB 1.397 63.894 63.200 -1.172 0.000 1.054 28 S HN 0.503 nan 8.310 nan 0.000 0.483 29 L N 3.191 124.336 121.223 -0.131 0.000 2.307 29 L HA 0.663 5.003 4.340 0.000 0.000 0.284 29 L C -0.621 176.293 176.870 0.073 0.000 1.023 29 L CA -0.828 54.011 54.840 -0.001 0.000 0.810 29 L CB 1.186 43.254 42.059 0.015 0.000 1.231 29 L HN 0.624 nan 8.230 nan 0.000 0.423 30 I N 2.861 123.475 120.570 0.074 0.000 2.608 30 I HA 0.436 4.606 4.170 0.000 0.000 0.295 30 I C -0.488 175.653 176.117 0.040 0.000 1.049 30 I CA -0.732 60.619 61.300 0.085 0.000 1.063 30 I CB 2.364 40.440 38.000 0.127 0.000 1.248 30 I HN 0.561 nan 8.210 nan 0.000 0.424 31 K N 7.629 128.033 120.400 0.008 0.000 2.559 31 K HA 0.499 4.819 4.320 0.000 0.000 0.249 31 K C -0.827 175.758 176.600 -0.025 0.000 0.958 31 K CA -0.542 55.742 56.287 -0.004 0.000 0.901 31 K CB 1.297 33.794 32.500 -0.005 0.000 1.124 31 K HN 0.699 nan 8.250 nan 0.000 0.437 32 I N 0.843 121.402 120.570 -0.018 0.000 2.575 32 I HA 0.179 4.349 4.170 0.000 0.000 0.285 32 I C 1.140 177.235 176.117 -0.037 0.000 1.085 32 I CA -0.437 60.846 61.300 -0.027 0.000 1.403 32 I CB 1.422 39.413 38.000 -0.014 0.000 1.409 32 I HN 0.774 nan 8.210 nan 0.000 0.557 33 E N 4.023 124.197 120.200 -0.044 0.000 2.023 33 E HA -0.146 4.204 4.350 0.000 0.000 0.196 33 E C 1.700 178.273 176.600 -0.044 0.000 1.003 33 E CA 1.968 58.343 56.400 -0.041 0.000 0.809 33 E CB -0.060 29.616 29.700 -0.039 0.000 0.755 33 E HN 1.046 nan 8.360 nan 0.000 0.449 34 G N -0.586 108.176 108.800 -0.062 0.000 2.884 34 G HA2 0.088 4.048 3.960 0.000 0.000 0.198 34 G HA3 0.088 4.048 3.960 0.000 0.000 0.198 34 G C 1.037 175.882 174.900 -0.092 0.000 1.083 34 G CA 0.419 45.477 45.100 -0.069 0.000 0.740 34 G HN 0.221 nan 8.290 nan 0.000 0.690 35 V N 1.964 121.792 119.914 -0.142 0.000 2.369 35 V HA -0.349 3.771 4.120 0.000 0.000 0.178 35 V C 2.153 178.150 176.094 -0.161 0.000 0.828 35 V CA 1.672 63.846 62.300 -0.210 0.000 1.084 35 V CB -1.573 30.104 31.823 -0.244 0.000 0.769 35 V HN 0.932 nan 8.190 nan 0.000 0.542 36 A N 1.326 124.071 122.820 -0.124 0.000 3.076 36 A HA 0.409 4.729 4.320 0.000 0.000 0.269 36 A C 1.273 178.822 177.584 -0.059 0.000 1.916 36 A CA 1.248 53.222 52.037 -0.105 0.000 1.492 36 A CB -1.617 17.337 19.000 -0.077 0.000 1.000 36 A HN 2.460 nan 8.150 nan 0.000 0.615 37 T N -0.965 113.553 114.554 -0.059 0.000 4.146 37 T HA -0.175 4.175 4.350 0.000 0.000 0.336 37 T C -0.633 174.074 174.700 0.012 0.000 0.762 37 T CA 0.792 62.880 62.100 -0.020 0.000 1.914 37 T CB -2.447 66.421 68.868 -0.001 0.000 1.897 37 T HN 0.562 nan 8.240 nan 0.000 0.862 38 P HA -0.356 nan 4.420 nan 0.000 0.238 38 P C 1.628 178.953 177.300 0.041 0.000 1.099 38 P CA 2.606 65.716 63.100 0.016 0.000 0.982 38 P CB -0.335 31.371 31.700 0.010 0.000 0.727 39 Q N -1.608 118.269 119.800 0.127 0.000 2.061 39 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 39 Q C 1.857 178.084 176.000 0.378 0.000 0.984 39 Q CA 1.752 57.735 55.803 0.299 0.000 0.846 39 Q CB -0.669 28.307 28.738 0.396 0.000 0.902 39 Q HN 0.379 nan 8.270 nan 0.000 0.421 40 D N 0.543 121.051 120.400 0.181 0.000 2.123 40 D HA -0.134 4.506 4.640 0.000 0.000 0.196 40 D C 1.810 178.088 176.300 -0.037 0.000 0.992 40 D CA 1.382 55.349 54.000 -0.055 0.000 0.833 40 D CB -0.295 40.408 40.800 -0.161 0.000 0.954 40 D HN 0.277 nan 8.370 nan 0.000 0.455 41 A N 0.911 123.755 122.820 0.040 0.000 1.851 41 A HA -0.267 4.053 4.320 0.000 0.000 0.216 41 A C 2.122 179.792 177.584 0.144 0.000 1.195 41 A CA 1.774 53.858 52.037 0.078 0.000 0.622 41 A CB -0.727 18.282 19.000 0.015 0.000 0.831 41 A HN 0.243 nan 8.150 nan 0.000 0.444 42 Q N -1.370 118.430 119.800 0.000 0.000 2.050 42 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 42 Q C 1.712 177.464 176.000 -0.413 0.000 0.980 42 Q CA 1.549 57.197 55.803 -0.260 0.000 0.840 42 Q CB -0.364 28.039 28.738 -0.560 0.000 0.898 42 Q HN 0.740 nan 8.270 nan 0.000 0.424 43 F N -1.271 118.684 119.950 0.007 0.000 2.722 43 F HA -0.110 4.417 4.527 0.000 0.000 0.298 43 F C 1.015 176.434 175.800 -0.636 0.000 1.175 43 F CA 0.740 58.469 58.000 -0.452 0.000 1.462 43 F CB -0.082 38.564 39.000 -0.591 0.000 1.111 43 F HN 0.092 nan 8.300 nan 0.000 0.592 44 Y N -1.054 119.279 120.300 0.056 0.000 2.652 44 Y HA 0.237 4.787 4.550 0.000 0.000 0.275 44 Y C 0.658 176.578 175.900 0.032 0.000 1.133 44 Y CA -1.108 57.030 58.100 0.063 0.000 1.246 44 Y CB -0.317 38.183 38.460 0.067 0.000 1.334 44 Y HN -0.226 nan 8.280 nan 0.000 0.493 45 L N 0.221 121.514 121.223 0.117 0.000 2.462 45 L HA 0.657 4.997 4.340 0.000 0.000 0.272 45 L C 0.560 177.477 176.870 0.077 0.000 1.166 45 L CA 0.424 55.331 54.840 0.111 0.000 0.880 45 L CB 0.075 42.184 42.059 0.082 0.000 1.142 45 L HN 0.283 nan 8.230 nan 0.000 0.473 46 G N 2.083 110.937 108.800 0.091 0.000 2.596 46 G HA2 0.008 3.968 3.960 0.000 0.000 0.233 46 G HA3 0.008 3.968 3.960 0.000 0.000 0.233 46 G C -0.463 174.496 174.900 0.099 0.000 2.234 46 G CA -0.968 44.177 45.100 0.075 0.000 0.878 46 G HN 0.650 nan 8.290 nan 0.000 0.491 47 K N 0.673 121.130 120.400 0.096 0.000 2.182 47 K HA 0.641 4.961 4.320 0.000 0.000 0.262 47 K C 0.348 177.002 176.600 0.089 0.000 0.957 47 K CA -0.678 55.667 56.287 0.096 0.000 0.842 47 K CB 1.845 34.392 32.500 0.078 0.000 1.099 47 K HN 0.230 nan 8.250 nan 0.000 0.438 48 R N 2.351 122.914 120.500 0.105 0.000 2.229 48 R HA 0.347 4.687 4.340 0.000 0.000 0.328 48 R C -0.528 175.846 176.300 0.123 0.000 1.009 48 R CA -0.481 55.690 56.100 0.117 0.000 0.864 48 R CB 0.681 31.092 30.300 0.186 0.000 1.085 48 R HN 0.513 nan 8.270 nan 0.000 0.453 49 I N 2.553 123.166 120.570 0.072 0.000 2.328 49 I HA 0.318 4.488 4.170 0.000 0.000 0.287 49 I C -0.670 175.298 176.117 -0.247 0.000 1.012 49 I CA -0.210 61.105 61.300 0.025 0.000 1.195 49 I CB 1.054 39.149 38.000 0.159 0.000 1.350 49 I HN 0.669 nan 8.210 nan 0.000 0.464 50 A N 7.466 130.148 122.820 -0.229 0.000 2.271 50 A HA 0.671 4.991 4.320 0.000 0.000 0.317 50 A C -1.495 175.896 177.584 -0.321 0.000 1.245 50 A CA -0.283 51.445 52.037 -0.514 0.000 0.857 50 A CB 0.269 18.848 19.000 -0.701 0.000 1.175 50 A HN 0.653 nan 8.150 nan 0.000 0.512 51 Y N 0.932 121.161 120.300 -0.117 0.000 2.393 51 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 51 Y C 0.436 176.260 175.900 -0.126 0.000 0.988 51 Y CA -1.391 56.667 58.100 -0.071 0.000 1.078 51 Y CB 0.812 39.291 38.460 0.032 0.000 1.203 51 Y HN 0.610 nan 8.280 nan 0.000 0.453 52 V N 1.248 121.192 119.914 0.049 0.000 2.607 52 V HA 0.663 4.783 4.120 0.000 0.000 0.289 52 V C -0.650 175.455 176.094 0.019 0.000 1.053 52 V CA -0.586 61.706 62.300 -0.013 0.000 0.996 52 V CB 0.014 nan 31.823 nan 0.000 0.995 52 V HN 0.943 nan 8.190 nan 0.000 0.476 53 Y N 3.108 123.408 120.300 0.000 0.000 2.464 53 Y HA 0.891 5.441 4.550 0.000 0.000 0.326 53 Y C 0.134 176.028 175.900 -0.010 0.000 0.969 53 Y CA -0.337 57.761 58.100 -0.003 0.000 1.270 53 Y CB 0.259 nan 38.460 nan 0.000 1.103 53 Y HN 1.522 nan 8.280 nan 0.000 0.491 54 R N 1.378 121.868 120.500 -0.016 0.000 2.905 54 R HA 0.914 5.254 4.340 0.000 0.000 0.260 54 R C 0.058 176.345 176.300 -0.022 0.000 1.086 54 R CA -0.587 55.504 56.100 -0.015 0.000 0.978 54 R CB 0.518 nan 30.300 nan 0.000 1.215 54 R HN 2.378 nan 8.270 nan 0.000 0.480 55 A N 0.516 123.325 122.820 -0.019 0.000 2.476 55 A HA 0.565 4.885 4.320 0.000 0.000 0.275 55 A C 0.537 178.106 177.584 -0.026 0.000 1.133 55 A CA 0.727 52.750 52.037 -0.023 0.000 0.797 55 A CB -0.976 nan 19.000 nan 0.000 1.081 55 A HN 2.018 nan 8.150 nan 0.000 0.510 56 S N 1.222 116.901 115.700 -0.034 0.000 2.594 56 S HA 0.835 5.305 4.470 0.000 0.000 0.296 56 S C -0.006 174.570 174.600 -0.041 0.000 1.124 56 S CA 0.009 58.188 58.200 -0.036 0.000 1.011 56 S CB 1.084 nan 63.200 nan 0.000 1.016 56 S HN 1.868 nan 8.310 nan 0.000 0.485 57 K N 0.346 120.725 120.400 -0.036 0.000 2.839 57 K HA 0.628 4.948 4.320 0.000 0.000 0.182 57 K C -0.235 176.350 176.600 -0.026 0.000 1.579 57 K CA 0.704 56.974 56.287 -0.028 0.000 0.669 57 K CB -1.359 nan 32.500 nan 0.000 1.276 57 K HN 1.605 nan 8.250 nan 0.000 0.410 58 E N -0.436 119.749 120.200 -0.026 0.000 3.388 58 E HA 0.886 5.236 4.350 0.000 0.000 0.271 58 E C 0.919 177.503 176.600 -0.026 0.000 0.808 58 E CA 0.180 56.566 56.400 -0.023 0.000 1.710 58 E CB -0.346 nan 29.700 nan 0.000 1.831 58 E HN 1.803 nan 8.360 nan 0.000 0.541 59 V N 0.190 120.089 119.914 -0.024 0.000 2.446 59 V HA 0.628 4.748 4.120 0.000 0.000 0.276 59 V C 0.684 176.761 176.094 -0.029 0.000 1.030 59 V CA 0.554 62.841 62.300 -0.023 0.000 1.033 59 V CB -0.712 nan 31.823 nan 0.000 0.993 59 V HN 1.040 nan 8.190 nan 0.000 0.477 60 R N 3.915 124.397 120.500 -0.031 0.000 2.758 60 R HA 0.803 5.143 4.340 0.000 0.000 0.265 60 R C 0.635 176.916 176.300 -0.032 0.000 1.016 60 R CA -0.317 55.760 56.100 -0.039 0.000 1.040 60 R CB 1.149 nan 30.300 nan 0.000 1.152 60 R HN 2.030 nan 8.270 nan 0.000 0.503 61 G N 0.360 109.140 108.800 -0.034 0.000 2.588 61 G HA2 0.449 4.409 3.960 0.000 0.000 0.297 61 G HA3 0.449 4.409 3.960 0.000 0.000 0.297 61 G C 0.454 175.342 174.900 -0.019 0.000 0.874 61 G CA 0.625 45.711 45.100 -0.024 0.000 1.607 61 G HN 1.274 nan 8.290 nan 0.000 0.486 62 S N 0.970 116.662 115.700 -0.014 0.000 2.494 62 S HA 0.654 5.124 4.470 0.000 0.000 0.312 62 S C 0.670 175.268 174.600 -0.003 0.000 1.121 62 S CA 0.105 58.299 58.200 -0.010 0.000 1.068 62 S CB 0.041 nan 63.200 nan 0.000 1.141 62 S HN 1.092 nan 8.310 nan 0.000 0.527 63 K N 1.825 122.226 120.400 0.001 0.000 2.400 63 K HA 0.811 5.131 4.320 0.000 0.000 0.246 63 K C -0.316 176.293 176.600 0.016 0.000 0.995 63 K CA -0.675 55.617 56.287 0.009 0.000 0.840 63 K CB 0.563 nan 32.500 nan 0.000 1.293 63 K HN 0.630 nan 8.250 nan 0.000 0.445 64 I N 2.652 123.237 120.570 0.025 0.000 3.184 64 I HA 0.174 4.344 4.170 0.000 0.000 0.311 64 I C 0.537 176.684 176.117 0.050 0.000 1.243 64 I CA -0.329 60.992 61.300 0.035 0.000 1.393 64 I CB -0.524 37.499 38.000 0.038 0.000 1.471 64 I HN 0.592 nan 8.210 nan 0.000 0.540 65 R N 1.651 122.178 120.500 0.045 0.000 2.358 65 R HA 0.576 4.916 4.340 0.000 0.000 0.309 65 R C -1.377 174.950 176.300 0.045 0.000 1.026 65 R CA -0.549 55.588 56.100 0.063 0.000 0.909 65 R CB 1.145 31.480 30.300 0.059 0.000 1.153 65 R HN 0.000 nan 8.270 nan 0.000 0.515 66 V N 4.955 124.904 119.914 0.058 0.000 2.465 66 V HA 0.347 4.468 4.120 0.000 0.000 0.279 66 V C 0.335 176.355 176.094 -0.122 0.000 1.045 66 V CA -0.544 61.721 62.300 -0.059 0.000 0.938 66 V CB 1.431 33.220 31.823 -0.057 0.000 0.986 66 V HN 0.723 nan 8.190 nan 0.000 0.467 67 M N 4.129 123.574 119.600 -0.259 0.000 2.436 67 M HA 0.498 4.978 4.480 0.000 0.000 0.331 67 M C -1.264 174.720 176.300 -0.527 0.000 1.135 67 M CA -0.464 54.753 55.300 -0.138 0.000 0.987 67 M CB 1.827 34.500 32.600 0.122 0.000 1.687 67 M HN 0.673 nan 8.290 nan 0.000 0.445 68 W N 0.566 121.857 121.300 -0.014 0.000 2.781 68 W HA 0.663 5.323 4.660 0.000 0.000 0.333 68 W C 0.315 176.685 176.519 -0.249 0.000 1.047 68 W CA -0.584 56.681 57.345 -0.133 0.000 1.236 68 W CB 1.655 31.054 29.460 -0.102 0.000 1.394 68 W HN 0.785 nan 8.180 nan 0.000 0.466 69 G N 1.619 110.349 108.800 -0.117 0.000 2.702 69 G HA2 0.815 4.775 3.960 0.000 0.000 0.254 69 G HA3 0.815 4.775 3.960 0.000 0.000 0.254 69 G C -1.000 173.823 174.900 -0.128 0.000 1.380 69 G CA -0.709 44.205 45.100 -0.310 0.000 1.042 69 G HN 0.219 nan 8.290 nan 0.000 0.557 70 K N -1.037 119.300 120.400 -0.105 0.000 2.562 70 K HA 0.371 4.691 4.320 0.000 0.000 0.267 70 K C -1.468 175.139 176.600 0.012 0.000 0.938 70 K CA -0.573 55.698 56.287 -0.025 0.000 0.840 70 K CB 2.689 35.160 32.500 -0.047 0.000 1.390 70 K HN 0.250 nan 8.250 nan 0.000 0.428 71 V N 2.976 122.916 119.914 0.043 0.000 2.432 71 V HA 0.052 4.172 4.120 0.000 0.000 0.271 71 V C 1.624 177.734 176.094 0.026 0.000 1.046 71 V CA 0.025 62.355 62.300 0.048 0.000 0.945 71 V CB 0.816 32.674 31.823 0.057 0.000 0.992 71 V HN 1.016 nan 8.190 nan 0.000 0.471 72 T N 3.332 117.896 114.554 0.017 0.000 2.735 72 T HA 0.138 4.488 4.350 0.000 0.000 0.256 72 T C 0.762 175.466 174.700 0.007 0.000 1.042 72 T CA 0.493 62.596 62.100 0.005 0.000 1.147 72 T CB 0.167 69.037 68.868 0.002 0.000 0.865 72 T HN 0.556 nan 8.240 nan 0.000 0.421 73 R N 0.611 121.116 120.500 0.009 0.000 2.663 73 R HA 0.442 4.782 4.340 0.000 0.000 0.267 73 R C -1.073 175.231 176.300 0.007 0.000 1.038 73 R CA -0.522 55.580 56.100 0.003 0.000 0.886 73 R CB 1.571 31.870 30.300 -0.003 0.000 1.249 73 R HN 0.424 nan 8.270 nan 0.000 0.463 74 T N -2.081 112.473 114.554 0.001 0.000 2.913 74 T HA 0.448 4.798 4.350 0.000 0.000 0.297 74 T C 0.039 174.738 174.700 -0.002 0.000 1.029 74 T CA -0.240 61.860 62.100 0.001 0.000 1.104 74 T CB 0.838 69.703 68.868 -0.005 0.000 0.964 74 T HN 0.752 nan 8.240 nan 0.000 0.532 75 H N -1.092 117.978 119.070 0.000 0.000 2.924 75 H HA 0.681 5.237 4.556 0.000 0.000 0.333 75 H C 1.043 176.370 175.328 -0.001 0.000 0.979 75 H CA -0.839 55.207 56.048 -0.002 0.000 1.326 75 H CB 0.996 nan 29.762 nan 0.000 1.600 75 H HN 1.686 nan 8.280 nan 0.000 0.520 76 G N 0.339 109.136 108.800 -0.004 0.000 2.307 76 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 76 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 76 G C 1.673 176.567 174.900 -0.009 0.000 1.005 76 G CA 2.023 47.120 45.100 -0.005 0.000 0.634 76 G HN 2.385 nan 8.290 nan 0.000 0.496 77 N N -1.388 117.305 118.700 -0.011 0.000 2.886 77 N HA 0.143 4.883 4.740 0.000 0.000 0.223 77 N C 1.642 177.142 175.510 -0.018 0.000 0.828 77 N CA 3.208 56.247 53.050 -0.017 0.000 1.180 77 N CB -1.662 nan 38.487 nan 0.000 0.972 77 N HN 2.716 nan 8.380 nan 0.000 0.616 78 S N -1.487 114.204 115.700 -0.014 0.000 2.216 78 S HA 0.804 5.274 4.470 0.000 0.000 0.156 78 S C 1.383 175.974 174.600 -0.015 0.000 1.665 78 S CA 0.907 59.099 58.200 -0.015 0.000 1.262 78 S CB -0.036 nan 63.200 nan 0.000 1.207 78 S HN 2.490 nan 8.310 nan 0.000 0.427 79 G N 0.370 109.161 108.800 -0.016 0.000 1.930 79 G HA2 0.198 4.158 3.960 0.000 0.000 0.054 79 G HA3 0.198 4.158 3.960 0.000 0.000 0.054 79 G C -0.391 174.504 174.900 -0.008 0.000 0.902 79 G CA 0.185 45.276 45.100 -0.015 0.000 1.168 79 G HN 1.189 nan 8.290 nan 0.000 0.383 80 V N 1.845 121.757 119.914 -0.003 0.000 2.901 80 V HA 0.436 4.556 4.120 0.000 0.000 0.307 80 V C 1.089 177.188 176.094 0.009 0.000 1.084 80 V CA 0.457 62.759 62.300 0.004 0.000 1.184 80 V CB 0.677 32.502 31.823 0.004 0.000 0.941 80 V HN 1.727 nan 8.190 nan 0.000 0.493 81 V N 1.480 121.406 119.914 0.020 0.000 3.049 81 V HA 0.675 4.795 4.120 0.000 0.000 0.309 81 V C -0.511 175.601 176.094 0.029 0.000 1.148 81 V CA -1.287 61.028 62.300 0.025 0.000 0.990 81 V CB 2.124 33.970 31.823 0.038 0.000 1.039 81 V HN 0.803 nan 8.190 nan 0.000 0.430 82 R N 1.451 121.965 120.500 0.023 0.000 2.457 82 R HA 0.896 5.236 4.340 0.000 0.000 0.284 82 R C -0.210 176.112 176.300 0.035 0.000 1.024 82 R CA 0.069 56.181 56.100 0.020 0.000 1.025 82 R CB 1.831 32.134 30.300 0.006 0.000 1.063 82 R HN 1.221 nan 8.270 nan 0.000 0.493 83 A N 0.678 123.522 122.820 0.040 0.000 2.593 83 A HA 0.697 5.017 4.320 0.000 0.000 0.290 83 A C -0.998 176.616 177.584 0.049 0.000 1.126 83 A CA -0.709 51.372 52.037 0.074 0.000 0.695 83 A CB 2.049 21.167 19.000 0.197 0.000 1.290 83 A HN 0.693 nan 8.150 nan 0.000 0.414 84 T N -1.895 112.698 114.554 0.065 0.000 2.900 84 T HA 0.774 5.124 4.350 0.000 0.000 0.303 84 T C -1.064 173.730 174.700 0.157 0.000 1.142 84 T CA -0.421 61.722 62.100 0.071 0.000 1.007 84 T CB 1.209 70.085 68.868 0.013 0.000 1.156 84 T HN 0.512 nan 8.240 nan 0.000 0.490 85 F N 0.559 120.520 119.950 0.018 0.000 2.556 85 F HA 0.531 5.058 4.527 0.000 0.000 0.314 85 F C 1.007 176.864 175.800 0.095 0.000 1.106 85 F CA -1.152 56.907 58.000 0.098 0.000 0.911 85 F CB 2.538 41.668 39.000 0.217 0.000 1.190 85 F HN 0.519 nan 8.300 nan 0.000 0.448 86 R N 0.552 121.151 120.500 0.166 0.000 2.123 86 R HA 0.160 4.500 4.340 0.000 0.000 0.209 86 R C 0.874 177.243 176.300 0.115 0.000 1.078 86 R CA 0.218 56.367 56.100 0.083 0.000 1.028 86 R CB -0.501 29.777 30.300 -0.038 0.000 0.939 86 R HN 0.411 nan 8.270 nan 0.000 0.463 87 N N 0.633 119.438 118.700 0.174 0.000 2.199 87 N HA 0.094 4.834 4.740 0.000 0.000 0.254 87 N C -0.682 174.938 175.510 0.183 0.000 1.299 87 N CA 0.457 53.618 53.050 0.186 0.000 0.940 87 N CB 0.210 38.834 38.487 0.228 0.000 1.051 87 N HN 0.043 nan 8.380 nan 0.000 0.426 88 N N 0.058 118.873 118.700 0.192 0.000 2.500 88 N HA 0.277 5.018 4.740 0.000 0.000 0.291 88 N C -1.411 174.183 175.510 0.140 0.000 1.092 88 N CA -0.338 52.797 53.050 0.143 0.000 0.890 88 N CB 1.432 39.978 38.487 0.098 0.000 1.466 88 N HN 0.265 nan 8.380 nan 0.000 0.507 89 L N 1.992 123.270 121.223 0.091 0.000 2.375 89 L HA 0.518 4.858 4.340 0.000 0.000 0.271 89 L C -1.612 175.218 176.870 -0.067 0.000 1.107 89 L CA -1.432 53.405 54.840 -0.005 0.000 0.806 89 L CB -0.026 41.936 42.059 -0.161 0.000 1.146 89 L HN 0.154 nan 8.230 nan 0.000 0.447 90 P HA 0.069 nan 4.420 nan 0.000 0.285 90 P C -0.826 176.372 177.300 -0.170 0.000 1.282 90 P CA -0.390 62.647 63.100 -0.105 0.000 0.778 90 P CB 0.407 32.050 31.700 -0.096 0.000 1.222 91 A N 0.510 123.237 122.820 -0.155 0.000 2.347 91 A HA 0.195 4.515 4.320 0.000 0.000 0.287 91 A C -0.046 177.391 177.584 -0.244 0.000 1.199 91 A CA -0.285 51.661 52.037 -0.152 0.000 0.851 91 A CB -0.734 18.202 19.000 -0.106 0.000 1.118 91 A HN 0.544 nan 8.150 nan 0.000 0.525 92 K N 1.839 122.080 120.400 -0.265 0.000 3.730 92 K HA -0.154 4.166 4.320 0.000 0.000 0.276 92 K C 0.489 176.539 176.600 -0.917 0.000 0.904 92 K CA 1.074 57.083 56.287 -0.464 0.000 0.741 92 K CB -1.687 30.639 32.500 -0.289 0.000 1.542 92 K HN 0.988 nan 8.250 nan 0.000 0.446 93 T N -1.774 112.328 114.554 -0.754 0.000 3.244 93 T HA 0.193 4.543 4.350 0.000 0.000 0.254 93 T C 0.561 174.738 174.700 -0.872 0.000 1.024 93 T CA -0.659 61.013 62.100 -0.713 0.000 0.920 93 T CB -0.595 67.961 68.868 -0.521 0.000 1.042 93 T HN 0.308 nan 8.240 nan 0.000 0.572 94 F N 0.671 120.258 119.950 -0.605 0.000 2.518 94 F HA 0.641 5.168 4.527 0.000 0.000 0.359 94 F C 1.367 177.084 175.800 -0.139 0.000 1.118 94 F CA -0.066 57.683 58.000 -0.420 0.000 1.287 94 F CB -0.119 38.765 39.000 -0.193 0.000 1.132 94 F HN 0.294 nan 8.300 nan 0.000 0.587 95 G N 1.062 109.956 108.800 0.156 0.000 3.141 95 G HA2 0.087 4.047 3.960 0.000 0.000 0.205 95 G HA3 0.087 4.047 3.960 0.000 0.000 0.205 95 G C 0.509 175.461 174.900 0.086 0.000 1.924 95 G CA 0.018 45.169 45.100 0.085 0.000 1.573 95 G HN 1.833 nan 8.290 nan 0.000 0.591 96 A N 0.331 123.168 122.820 0.029 0.000 2.550 96 A HA 0.328 4.648 4.320 0.000 0.000 0.242 96 A C 1.105 178.634 177.584 -0.091 0.000 1.541 96 A CA 1.740 53.778 52.037 0.001 0.000 1.562 96 A CB -0.452 18.514 19.000 -0.056 0.000 1.065 96 A HN 2.359 nan 8.150 nan 0.000 0.475 97 S N 1.114 116.737 115.700 -0.128 0.000 2.528 97 S HA 0.520 4.990 4.470 0.000 0.000 0.277 97 S C 0.061 174.502 174.600 -0.265 0.000 1.297 97 S CA -0.558 57.533 58.200 -0.181 0.000 1.052 97 S CB 1.150 64.298 63.200 -0.087 0.000 0.917 97 S HN 1.029 nan 8.310 nan 0.000 0.492 98 V N 3.551 123.268 119.914 -0.329 0.000 2.973 98 V HA 0.758 4.878 4.120 0.000 0.000 0.314 98 V C 0.504 176.615 176.094 0.029 0.000 1.066 98 V CA -0.706 61.465 62.300 -0.215 0.000 1.021 98 V CB 1.336 32.967 31.823 -0.319 0.000 1.076 98 V HN 1.042 nan 8.190 nan 0.000 0.462 99 R N 0.879 121.489 120.500 0.184 0.000 3.892 99 R HA 0.315 4.655 4.340 0.000 0.000 0.268 99 R C -1.897 174.492 176.300 0.149 0.000 0.957 99 R CA -0.618 55.567 56.100 0.141 0.000 0.927 99 R CB 0.638 31.003 30.300 0.110 0.000 1.324 99 R HN 0.598 nan 8.270 nan 0.000 0.561 100 I N 0.000 120.622 120.570 0.086 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.319 61.300 0.033 0.000 1.566 100 I CB 0.000 38.028 38.000 0.046 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494