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 2uxb_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 3 I N 0.634 121.188 120.570 -0.026 0.000 2.580 3 I HA 0.324 4.494 4.170 0.000 0.000 0.268 3 I C -0.442 175.665 176.117 -0.016 0.000 1.261 3 I CA -0.668 60.620 61.300 -0.020 0.000 1.115 3 I CB 1.064 39.051 38.000 -0.022 0.000 1.387 3 I HN 0.222 nan 8.210 nan 0.000 0.474 4 T N 0.389 114.935 114.554 -0.013 0.000 2.940 4 T HA 0.230 4.580 4.350 0.000 0.000 0.309 4 T C 1.068 175.764 174.700 -0.008 0.000 1.056 4 T CA -0.297 61.797 62.100 -0.010 0.000 1.137 4 T CB 1.611 70.475 68.868 -0.008 0.000 0.976 4 T HN 0.702 nan 8.240 nan 0.000 0.547 5 K N 1.589 121.985 120.400 -0.007 0.000 2.144 5 K HA -0.233 4.087 4.320 0.000 0.000 0.209 5 K C 2.329 178.927 176.600 -0.002 0.000 1.047 5 K CA 2.101 58.385 56.287 -0.005 0.000 0.927 5 K CB -0.129 32.369 32.500 -0.004 0.000 0.716 5 K HN 0.806 nan 8.250 nan 0.000 0.454 6 E N 1.490 121.689 120.200 -0.001 0.000 2.001 6 E HA -0.227 4.123 4.350 0.000 0.000 0.195 6 E C 1.887 178.489 176.600 0.004 0.000 1.002 6 E CA 1.282 57.683 56.400 0.002 0.000 0.819 6 E CB -0.696 29.005 29.700 0.002 0.000 0.769 6 E HN 0.385 nan 8.360 nan 0.000 0.454 7 E N 1.125 121.326 120.200 0.002 0.000 2.172 7 E HA -0.279 4.071 4.350 0.000 0.000 0.213 7 E C 2.172 178.775 176.600 0.005 0.000 1.051 7 E CA 2.041 58.443 56.400 0.003 0.000 0.860 7 E CB -0.234 29.464 29.700 -0.002 0.000 0.755 7 E HN 0.254 nan 8.360 nan 0.000 0.462 8 K N 0.336 120.735 120.400 -0.001 0.000 2.097 8 K HA -0.212 4.108 4.320 0.000 0.000 0.206 8 K C 2.251 178.853 176.600 0.004 0.000 1.049 8 K CA 1.089 57.373 56.287 -0.005 0.000 0.933 8 K CB 0.134 32.626 32.500 -0.013 0.000 0.717 8 K HN 0.019 nan 8.250 nan 0.000 0.442 9 Q N 1.367 121.172 119.800 0.008 0.000 1.975 9 Q HA -0.232 4.108 4.340 0.000 0.000 0.205 9 Q C 1.977 177.996 176.000 0.032 0.000 0.990 9 Q CA 1.873 57.686 55.803 0.016 0.000 0.845 9 Q CB -0.521 28.225 28.738 0.013 0.000 0.913 9 Q HN 0.205 nan 8.270 nan 0.000 0.420 10 K N 0.520 120.939 120.400 0.032 0.000 2.108 10 K HA -0.223 4.097 4.320 0.000 0.000 0.219 10 K C 1.880 178.532 176.600 0.086 0.000 1.054 10 K CA 2.403 58.717 56.287 0.045 0.000 0.945 10 K CB -0.854 31.669 32.500 0.037 0.000 0.728 10 K HN 0.107 nan 8.250 nan 0.000 0.462 11 V N 0.895 120.863 119.914 0.090 0.000 2.220 11 V HA -0.280 3.840 4.120 0.000 0.000 0.246 11 V C 2.427 178.651 176.094 0.216 0.000 1.049 11 V CA 2.375 64.767 62.300 0.153 0.000 1.003 11 V CB -0.632 31.209 31.823 0.029 0.000 0.634 11 V HN 0.374 nan 8.190 nan 0.000 0.444 12 I N -0.367 120.259 120.570 0.092 0.000 2.068 12 I HA -0.334 3.836 4.170 0.000 0.000 0.238 12 I C 2.859 179.048 176.117 0.119 0.000 1.046 12 I CA 1.843 63.193 61.300 0.083 0.000 1.306 12 I CB -0.815 37.198 38.000 0.022 0.000 1.023 12 I HN 0.345 nan 8.210 nan 0.000 0.399 13 Q N 1.080 120.923 119.800 0.072 0.000 1.954 13 Q HA -0.292 4.048 4.340 0.000 0.000 0.215 13 Q C 1.795 177.824 176.000 0.048 0.000 1.026 13 Q CA 2.496 58.328 55.803 0.048 0.000 0.881 13 Q CB -0.930 27.828 28.738 0.034 0.000 0.977 13 Q HN 0.752 nan 8.270 nan 0.000 0.416 14 E N -0.754 119.479 120.200 0.054 0.000 2.381 14 E HA -0.033 4.317 4.350 0.000 0.000 0.198 14 E C 0.516 177.002 176.600 -0.190 0.000 1.204 14 E CA 0.486 56.856 56.400 -0.049 0.000 0.998 14 E CB -0.356 29.309 29.700 -0.058 0.000 1.080 14 E HN 0.288 nan 8.360 nan 0.000 0.481 15 F N -0.229 119.702 119.950 -0.032 0.000 2.360 15 F HA 0.366 4.893 4.527 0.000 0.000 0.295 15 F C 0.868 176.629 175.800 -0.064 0.000 0.844 15 F CA -0.012 57.963 58.000 -0.040 0.000 1.072 15 F CB -0.152 38.824 39.000 -0.040 0.000 1.005 15 F HN 0.102 nan 8.300 nan 0.000 0.727 16 A N 2.009 124.887 122.820 0.098 0.000 2.592 16 A HA -0.063 4.257 4.320 0.000 0.000 0.250 16 A C 1.313 178.836 177.584 -0.101 0.000 1.017 16 A CA 0.094 52.095 52.037 -0.061 0.000 0.794 16 A CB -0.073 18.864 19.000 -0.105 0.000 0.917 16 A HN 0.419 nan 8.150 nan 0.000 0.515 17 R N 0.914 121.313 120.500 -0.168 0.000 2.355 17 R HA -0.037 4.303 4.340 0.000 0.000 0.219 17 R C -0.381 175.962 176.300 0.073 0.000 1.107 17 R CA 1.279 57.344 56.100 -0.058 0.000 1.021 17 R CB -0.765 29.528 30.300 -0.011 0.000 0.852 17 R HN 0.936 nan 8.270 nan 0.000 0.475 18 F N -4.495 115.474 119.950 0.032 0.000 2.843 18 F HA 0.301 4.828 4.527 0.000 0.000 0.323 18 F C -3.238 172.576 175.800 0.024 0.000 1.142 18 F CA -3.308 54.705 58.000 0.022 0.000 0.925 18 F CB 0.110 39.122 39.000 0.020 0.000 1.277 18 F HN -0.295 nan 8.300 nan 0.000 0.446 19 P HA 0.253 nan 4.420 nan 0.000 0.261 19 P C 0.814 178.286 177.300 0.287 0.000 1.158 19 P CA 2.706 65.952 63.100 0.243 0.000 0.758 19 P CB 0.349 32.164 31.700 0.191 0.000 0.763 20 G N 2.481 111.351 108.800 0.117 0.000 2.189 20 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 20 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 20 G C 0.253 175.149 174.900 -0.006 0.000 0.975 20 G CA 0.245 45.400 45.100 0.091 0.000 0.644 20 G HN 0.669 nan 8.290 nan 0.000 0.537 21 D N 1.819 122.090 120.400 -0.215 0.000 2.498 21 D HA 0.420 5.060 4.640 0.000 0.000 0.229 21 D C 1.016 177.194 176.300 -0.202 0.000 1.188 21 D CA 0.742 54.477 54.000 -0.442 0.000 1.028 21 D CB -0.389 39.875 40.800 -0.894 0.000 1.087 21 D HN 0.358 nan 8.370 nan 0.000 0.510 22 T N 0.814 115.304 114.554 -0.107 0.000 3.154 22 T HA 0.584 4.934 4.350 0.000 0.000 0.381 22 T C 0.771 175.440 174.700 -0.052 0.000 1.368 22 T CA -0.423 61.640 62.100 -0.062 0.000 1.155 22 T CB 0.829 69.679 68.868 -0.030 0.000 1.120 22 T HN 0.311 nan 8.240 nan 0.000 0.570 23 G N 1.438 110.201 108.800 -0.061 0.000 2.363 23 G HA2 0.084 4.044 3.960 0.000 0.000 0.213 23 G HA3 0.084 4.044 3.960 0.000 0.000 0.213 23 G C -0.039 174.841 174.900 -0.033 0.000 1.028 23 G CA -0.194 44.881 45.100 -0.041 0.000 0.822 23 G HN 1.186 nan 8.290 nan 0.000 0.536 24 S N -0.526 115.145 115.700 -0.048 0.000 2.578 24 S HA 0.644 5.114 4.470 0.000 0.000 0.283 24 S C 1.512 176.121 174.600 0.014 0.000 1.195 24 S CA 0.679 58.871 58.200 -0.014 0.000 1.050 24 S CB 1.867 65.037 63.200 -0.050 0.000 1.012 24 S HN 0.273 nan 8.310 nan 0.000 0.511 25 T N 2.274 116.869 114.554 0.067 0.000 2.624 25 T HA -0.240 4.110 4.350 0.000 0.000 0.266 25 T C 1.501 176.233 174.700 0.054 0.000 1.050 25 T CA 2.467 64.622 62.100 0.092 0.000 1.163 25 T CB -0.793 68.192 68.868 0.194 0.000 0.861 25 T HN 0.826 nan 8.240 nan 0.000 0.443 26 E N 0.136 120.377 120.200 0.069 0.000 2.065 26 E HA -0.143 4.207 4.350 0.000 0.000 0.201 26 E C 2.305 178.904 176.600 -0.002 0.000 1.016 26 E CA 1.395 57.845 56.400 0.083 0.000 0.818 26 E CB -0.602 29.182 29.700 0.141 0.000 0.749 26 E HN 0.306 nan 8.360 nan 0.000 0.453 27 V N 0.423 120.329 119.914 -0.014 0.000 2.214 27 V HA -0.357 3.763 4.120 0.000 0.000 0.245 27 V C 2.299 178.294 176.094 -0.165 0.000 1.047 27 V CA 2.270 64.513 62.300 -0.096 0.000 0.998 27 V CB -0.827 30.961 31.823 -0.058 0.000 0.633 27 V HN 0.309 nan 8.190 nan 0.000 0.446 28 Q N -0.451 119.292 119.800 -0.095 0.000 2.065 28 Q HA -0.288 4.052 4.340 0.000 0.000 0.213 28 Q C 2.270 178.198 176.000 -0.120 0.000 1.012 28 Q CA 2.927 58.677 55.803 -0.089 0.000 0.876 28 Q CB -0.643 28.067 28.738 -0.048 0.000 0.954 28 Q HN 0.539 nan 8.270 nan 0.000 0.413 29 V N 0.689 120.540 119.914 -0.105 0.000 2.324 29 V HA -0.372 3.748 4.120 0.000 0.000 0.250 29 V C 2.208 178.171 176.094 -0.217 0.000 1.060 29 V CA 1.864 64.096 62.300 -0.114 0.000 1.042 29 V CB -1.249 30.535 31.823 -0.064 0.000 0.650 29 V HN 0.527 nan 8.190 nan 0.000 0.450 30 A N 0.273 122.849 122.820 -0.406 0.000 1.852 30 A HA -0.254 4.066 4.320 0.000 0.000 0.217 30 A C 2.120 179.489 177.584 -0.359 0.000 1.215 30 A CA 2.519 54.159 52.037 -0.662 0.000 0.641 30 A CB -0.853 17.339 19.000 -1.347 0.000 0.838 30 A HN 0.452 nan 8.150 nan 0.000 0.450 31 L N -0.324 120.733 121.223 -0.275 0.000 2.013 31 L HA -0.242 4.098 4.340 0.000 0.000 0.212 31 L C 2.577 179.377 176.870 -0.117 0.000 1.073 31 L CA 1.631 56.376 54.840 -0.159 0.000 0.753 31 L CB -0.917 41.072 42.059 -0.116 0.000 0.890 31 L HN 0.409 nan 8.230 nan 0.000 0.432 32 L N -0.832 120.325 121.223 -0.110 0.000 1.965 32 L HA -0.353 3.987 4.340 0.000 0.000 0.226 32 L C 2.641 179.467 176.870 -0.073 0.000 1.083 32 L CA 2.362 57.156 54.840 -0.077 0.000 0.790 32 L CB -1.094 40.925 42.059 -0.066 0.000 0.898 32 L HN 0.399 nan 8.230 nan 0.000 0.439 33 T N 0.449 114.950 114.554 -0.088 0.000 2.594 33 T HA -0.328 4.022 4.350 0.000 0.000 0.266 33 T C 1.810 176.475 174.700 -0.058 0.000 1.070 33 T CA 1.844 63.901 62.100 -0.071 0.000 1.166 33 T CB -0.613 68.202 68.868 -0.088 0.000 0.862 33 T HN 0.250 nan 8.240 nan 0.000 0.436 34 L N 1.068 122.246 121.223 -0.074 0.000 1.965 34 L HA -0.296 4.044 4.340 0.000 0.000 0.226 34 L C 2.813 179.661 176.870 -0.036 0.000 1.083 34 L CA 2.118 56.927 54.840 -0.051 0.000 0.790 34 L CB -0.499 41.524 42.059 -0.060 0.000 0.898 34 L HN 0.317 nan 8.230 nan 0.000 0.439 35 R N -0.253 120.222 120.500 -0.041 0.000 2.136 35 R HA -0.262 4.078 4.340 0.000 0.000 0.242 35 R C 2.182 178.469 176.300 -0.021 0.000 1.131 35 R CA 2.226 58.308 56.100 -0.030 0.000 0.937 35 R CB -0.738 29.542 30.300 -0.033 0.000 0.863 35 R HN 0.473 nan 8.270 nan 0.000 0.435 36 I N 1.383 121.937 120.570 -0.028 0.000 2.091 36 I HA -0.398 3.772 4.170 0.000 0.000 0.240 36 I C 2.052 178.162 176.117 -0.012 0.000 1.046 36 I CA 1.529 62.814 61.300 -0.025 0.000 1.306 36 I CB -0.561 37.421 38.000 -0.031 0.000 1.018 36 I HN 0.294 nan 8.210 nan 0.000 0.404 37 N N 0.618 119.311 118.700 -0.011 0.000 2.069 37 N HA -0.177 4.563 4.740 0.000 0.000 0.191 37 N C 1.881 177.398 175.510 0.012 0.000 1.031 37 N CA 1.230 54.281 53.050 0.001 0.000 0.852 37 N CB -0.439 38.047 38.487 -0.001 0.000 1.018 37 N HN 0.321 nan 8.380 nan 0.000 0.423 38 R N 1.467 121.971 120.500 0.006 0.000 2.103 38 R HA -0.081 4.259 4.340 0.000 0.000 0.234 38 R C 2.389 178.715 176.300 0.043 0.000 1.132 38 R CA 0.682 56.789 56.100 0.013 0.000 0.925 38 R CB -1.433 28.864 30.300 -0.005 0.000 0.842 38 R HN 0.312 nan 8.270 nan 0.000 0.430 39 L N 1.047 122.297 121.223 0.045 0.000 2.043 39 L HA -0.228 4.112 4.340 0.000 0.000 0.212 39 L C 2.243 179.167 176.870 0.091 0.000 1.075 39 L CA 1.600 56.495 54.840 0.092 0.000 0.752 39 L CB -0.279 41.808 42.059 0.046 0.000 0.891 39 L HN 0.182 nan 8.230 nan 0.000 0.432 40 S N -0.236 115.490 115.700 0.043 0.000 2.359 40 S HA -0.283 4.187 4.470 0.000 0.000 0.222 40 S C 1.735 176.372 174.600 0.062 0.000 1.038 40 S CA 1.829 60.050 58.200 0.036 0.000 1.051 40 S CB -0.323 62.889 63.200 0.020 0.000 0.944 40 S HN 0.420 nan 8.310 nan 0.000 0.433 41 E N 0.565 120.807 120.200 0.070 0.000 2.204 41 E HA -0.179 4.171 4.350 0.000 0.000 0.195 41 E C 1.787 178.472 176.600 0.143 0.000 0.990 41 E CA 1.033 57.483 56.400 0.083 0.000 0.821 41 E CB -0.282 29.457 29.700 0.064 0.000 0.750 41 E HN 0.604 nan 8.360 nan 0.000 0.477 42 H N 0.034 119.117 119.070 0.022 0.000 2.387 42 H HA -0.007 4.549 4.556 0.000 0.000 0.299 42 H C 1.421 176.791 175.328 0.070 0.000 1.090 42 H CA 1.482 57.536 56.048 0.011 0.000 1.332 42 H CB -0.137 29.593 29.762 -0.053 0.000 1.386 42 H HN 0.203 nan 8.280 nan 0.000 0.516 43 L N 0.030 121.242 121.223 -0.018 0.000 2.591 43 L HA 0.029 4.369 4.340 0.000 0.000 0.228 43 L C 1.897 178.784 176.870 0.029 0.000 1.133 43 L CA 0.186 54.984 54.840 -0.069 0.000 0.880 43 L CB -0.158 41.894 42.059 -0.011 0.000 1.033 43 L HN 0.123 nan 8.230 nan 0.000 0.450 44 K N 0.310 120.750 120.400 0.068 0.000 2.155 44 K HA 0.046 4.366 4.320 0.000 0.000 0.203 44 K C 0.902 177.537 176.600 0.057 0.000 1.052 44 K CA 0.708 57.030 56.287 0.059 0.000 0.948 44 K CB 0.129 32.668 32.500 0.064 0.000 0.728 44 K HN 0.150 nan 8.250 nan 0.000 0.448 45 V N -0.211 119.770 119.914 0.112 0.000 3.284 45 V HA 0.132 4.252 4.120 0.000 0.000 0.309 45 V C -0.004 176.160 176.094 0.118 0.000 1.190 45 V CA -0.844 61.509 62.300 0.087 0.000 1.038 45 V CB 0.860 32.797 31.823 0.191 0.000 1.198 45 V HN 0.399 nan 8.190 nan 0.000 0.465 46 H N -0.968 118.077 119.070 -0.040 0.000 2.636 46 H HA -0.189 4.367 4.556 0.000 0.000 0.312 46 H C 1.183 176.411 175.328 -0.167 0.000 1.106 46 H CA 0.879 56.864 56.048 -0.104 0.000 1.139 46 H CB -1.649 28.039 29.762 -0.124 0.000 1.423 46 H HN 0.621 nan 8.280 nan 0.000 0.407 47 K N 0.440 120.810 120.400 -0.050 0.000 2.362 47 K HA -0.158 4.162 4.320 0.000 0.000 0.202 47 K C 1.049 177.564 176.600 -0.142 0.000 1.045 47 K CA 1.378 57.632 56.287 -0.054 0.000 0.936 47 K CB 0.020 32.502 32.500 -0.030 0.000 0.747 47 K HN 0.487 nan 8.250 nan 0.000 0.467 48 K N 0.766 121.017 120.400 -0.249 0.000 2.493 48 K HA 0.010 4.330 4.320 0.000 0.000 0.207 48 K C 0.110 176.336 176.600 -0.624 0.000 1.033 48 K CA -0.052 55.875 56.287 -0.600 0.000 1.161 48 K CB 0.474 32.747 32.500 -0.379 0.000 0.873 48 K HN -0.031 nan 8.250 nan 0.000 0.491 49 D N 0.958 121.156 120.400 -0.337 0.000 2.690 49 D HA -0.024 4.616 4.640 0.000 0.000 0.236 49 D C 0.945 177.175 176.300 -0.118 0.000 1.218 49 D CA -0.024 53.855 54.000 -0.201 0.000 0.829 49 D CB -0.003 40.704 40.800 -0.155 0.000 1.009 49 D HN 0.190 nan 8.370 nan 0.000 0.482 50 H N -0.045 118.967 119.070 -0.096 0.000 2.414 50 H HA -0.217 4.339 4.556 0.000 0.000 0.290 50 H C 1.338 176.722 175.328 0.093 0.000 1.125 50 H CA 1.575 57.593 56.048 -0.050 0.000 1.207 50 H CB -0.610 29.078 29.762 -0.123 0.000 1.356 50 H HN 0.652 nan 8.280 nan 0.000 0.494 51 H N -0.599 118.561 119.070 0.149 0.000 2.421 51 H HA -0.027 4.529 4.556 0.000 0.000 0.298 51 H C 2.285 177.667 175.328 0.090 0.000 1.087 51 H CA 0.750 56.861 56.048 0.105 0.000 1.330 51 H CB 0.340 30.144 29.762 0.070 0.000 1.388 51 H HN 0.179 nan 8.280 nan 0.000 0.526 52 S N -0.730 115.087 115.700 0.195 0.000 2.414 52 S HA -0.148 4.322 4.470 0.000 0.000 0.227 52 S C 1.951 176.620 174.600 0.115 0.000 1.022 52 S CA 0.307 58.583 58.200 0.126 0.000 0.958 52 S CB -0.114 63.139 63.200 0.088 0.000 0.797 52 S HN 0.550 nan 8.310 nan 0.000 0.493 53 H N 2.050 121.154 119.070 0.056 0.000 2.352 53 H HA -0.086 4.470 4.556 0.000 0.000 0.299 53 H C 2.367 177.727 175.328 0.053 0.000 1.097 53 H CA 1.960 58.037 56.048 0.049 0.000 1.311 53 H CB -0.097 29.710 29.762 0.076 0.000 1.377 53 H HN 0.283 nan 8.280 nan 0.000 0.504 54 R N 0.121 120.738 120.500 0.195 0.000 2.103 54 R HA -0.121 4.219 4.340 0.000 0.000 0.234 54 R C 2.783 179.089 176.300 0.009 0.000 1.132 54 R CA 2.036 58.203 56.100 0.112 0.000 0.925 54 R CB -1.051 29.319 30.300 0.116 0.000 0.842 54 R HN 0.381 nan 8.270 nan 0.000 0.430 55 G N 1.253 110.066 108.800 0.020 0.000 2.596 55 G HA2 -0.350 3.610 3.960 0.000 0.000 0.223 55 G HA3 -0.350 3.610 3.960 0.000 0.000 0.223 55 G C 1.281 176.155 174.900 -0.044 0.000 1.120 55 G CA 1.201 46.297 45.100 -0.005 0.000 0.752 55 G HN 0.338 nan 8.290 nan 0.000 0.596 56 L N 0.143 121.309 121.223 -0.096 0.000 1.955 56 L HA -0.052 4.288 4.340 0.000 0.000 0.213 56 L C 2.771 179.565 176.870 -0.126 0.000 1.072 56 L CA 1.732 56.485 54.840 -0.145 0.000 0.755 56 L CB -0.740 41.145 42.059 -0.291 0.000 0.888 56 L HN 0.198 nan 8.230 nan 0.000 0.432 57 L N -0.946 120.186 121.223 -0.152 0.000 2.051 57 L HA -0.300 4.040 4.340 0.000 0.000 0.214 57 L C 2.540 179.386 176.870 -0.041 0.000 1.076 57 L CA 2.110 56.902 54.840 -0.080 0.000 0.758 57 L CB -1.103 40.934 42.059 -0.037 0.000 0.890 57 L HN 0.312 nan 8.230 nan 0.000 0.433 58 M N -1.737 117.843 119.600 -0.034 0.000 2.108 58 M HA -0.233 4.247 4.480 0.000 0.000 0.261 58 M C 2.371 178.656 176.300 -0.025 0.000 1.066 58 M CA 1.807 57.094 55.300 -0.021 0.000 1.107 58 M CB -0.666 31.925 32.600 -0.016 0.000 1.356 58 M HN 0.328 nan 8.290 nan 0.000 0.406 59 M N -0.224 119.356 119.600 -0.033 0.000 2.064 59 M HA -0.152 4.328 4.480 0.000 0.000 0.260 59 M C 2.359 178.642 176.300 -0.029 0.000 1.073 59 M CA 1.344 56.624 55.300 -0.032 0.000 1.124 59 M CB -0.806 31.771 32.600 -0.038 0.000 1.326 59 M HN 0.072 nan 8.290 nan 0.000 0.410 60 V N 0.968 120.861 119.914 -0.035 0.000 2.250 60 V HA -0.293 3.827 4.120 0.000 0.000 0.253 60 V C 2.610 178.698 176.094 -0.011 0.000 1.065 60 V CA 2.444 64.729 62.300 -0.025 0.000 1.039 60 V CB -1.734 30.070 31.823 -0.031 0.000 0.647 60 V HN 0.701 nan 8.190 nan 0.000 0.446 61 G N -1.384 107.409 108.800 -0.012 0.000 2.421 61 G HA2 -0.353 3.607 3.960 0.000 0.000 0.216 61 G HA3 -0.353 3.607 3.960 0.000 0.000 0.216 61 G C 1.470 176.368 174.900 -0.002 0.000 1.171 61 G CA 0.998 46.096 45.100 -0.003 0.000 0.775 61 G HN 0.501 nan 8.290 nan 0.000 0.543 62 Q N 0.523 120.317 119.800 -0.010 0.000 2.197 62 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 62 Q C 2.388 178.385 176.000 -0.006 0.000 0.984 62 Q CA 1.875 57.671 55.803 -0.012 0.000 0.869 62 Q CB -0.350 28.376 28.738 -0.020 0.000 0.906 62 Q HN 0.589 nan 8.270 nan 0.000 0.426 63 R N -0.710 119.788 120.500 -0.004 0.000 2.055 63 R HA 0.004 4.344 4.340 0.000 0.000 0.228 63 R C 2.308 178.626 176.300 0.029 0.000 1.143 63 R CA 1.209 57.312 56.100 0.006 0.000 0.945 63 R CB -0.106 30.192 30.300 -0.003 0.000 0.841 63 R HN 0.177 nan 8.270 nan 0.000 0.429 64 R N 0.229 120.747 120.500 0.030 0.000 2.103 64 R HA -0.180 4.160 4.340 0.000 0.000 0.242 64 R C 2.371 178.702 176.300 0.051 0.000 1.142 64 R CA 1.985 58.113 56.100 0.046 0.000 0.960 64 R CB -0.387 29.934 30.300 0.035 0.000 0.858 64 R HN 0.259 nan 8.270 nan 0.000 0.439 65 R N 0.415 120.935 120.500 0.033 0.000 2.170 65 R HA -0.108 4.232 4.340 0.000 0.000 0.242 65 R C 2.235 178.572 176.300 0.060 0.000 1.145 65 R CA 1.165 57.285 56.100 0.032 0.000 0.984 65 R CB -0.227 30.076 30.300 0.006 0.000 0.869 65 R HN 0.250 nan 8.270 nan 0.000 0.455 66 L N -0.521 120.743 121.223 0.069 0.000 2.062 66 L HA -0.098 4.242 4.340 0.000 0.000 0.202 66 L C 2.116 179.094 176.870 0.180 0.000 1.079 66 L CA 0.521 55.432 54.840 0.119 0.000 0.755 66 L CB -0.545 41.562 42.059 0.079 0.000 0.913 66 L HN 0.142 nan 8.230 nan 0.000 0.445 67 L N 0.367 121.682 121.223 0.153 0.000 2.011 67 L HA -0.339 4.001 4.340 0.000 0.000 0.225 67 L C 2.741 179.702 176.870 0.151 0.000 1.084 67 L CA 2.038 57.012 54.840 0.223 0.000 0.791 67 L CB -1.292 40.905 42.059 0.231 0.000 0.898 67 L HN 0.418 nan 8.230 nan 0.000 0.440 68 R N -1.145 119.410 120.500 0.092 0.000 2.112 68 R HA -0.285 4.055 4.340 0.000 0.000 0.242 68 R C 2.447 178.767 176.300 0.034 0.000 1.137 68 R CA 2.331 58.443 56.100 0.021 0.000 0.944 68 R CB -0.668 29.656 30.300 0.040 0.000 0.857 68 R HN 0.312 nan 8.270 nan 0.000 0.435 69 Y N 1.178 121.464 120.300 -0.023 0.000 2.014 69 Y HA -0.330 4.220 4.550 0.000 0.000 0.270 69 Y C 2.087 177.973 175.900 -0.024 0.000 1.145 69 Y CA 2.051 60.140 58.100 -0.019 0.000 1.106 69 Y CB -1.072 37.389 38.460 0.002 0.000 0.968 69 Y HN 0.199 nan 8.280 nan 0.000 0.484 70 L N 1.053 122.237 121.223 -0.066 0.000 1.980 70 L HA -0.364 3.976 4.340 0.000 0.000 0.232 70 L C 2.598 179.346 176.870 -0.203 0.000 1.092 70 L CA 2.811 57.560 54.840 -0.151 0.000 0.808 70 L CB -1.542 40.602 42.059 0.141 0.000 0.908 70 L HN 0.571 nan 8.230 nan 0.000 0.442 71 Q N -0.489 119.134 119.800 -0.295 0.000 2.242 71 Q HA -0.314 4.026 4.340 0.000 0.000 0.211 71 Q C 2.442 178.210 176.000 -0.387 0.000 0.992 71 Q CA 2.503 57.870 55.803 -0.726 0.000 0.889 71 Q CB -0.238 27.562 28.738 -1.564 0.000 0.913 71 Q HN 0.645 nan 8.270 nan 0.000 0.422 72 R N -0.639 119.687 120.500 -0.290 0.000 2.127 72 R HA -0.069 4.271 4.340 0.000 0.000 0.217 72 R C 1.750 177.929 176.300 -0.203 0.000 1.074 72 R CA 0.986 56.964 56.100 -0.203 0.000 0.991 72 R CB 0.231 30.452 30.300 -0.131 0.000 0.895 72 R HN 0.121 nan 8.270 nan 0.000 0.450 73 E N 0.250 120.266 120.200 -0.307 0.000 2.045 73 E HA -0.042 4.308 4.350 0.000 0.000 0.190 73 E C -0.057 176.438 176.600 -0.175 0.000 0.968 73 E CA 0.822 57.047 56.400 -0.292 0.000 0.813 73 E CB 0.149 29.516 29.700 -0.555 0.000 0.780 73 E HN 0.218 nan 8.360 nan 0.000 0.455 74 D N 0.655 120.962 120.400 -0.155 0.000 2.441 74 D HA 0.104 4.744 4.640 0.000 0.000 0.287 74 D C -1.936 174.362 176.300 -0.003 0.000 1.198 74 D CA -1.984 51.981 54.000 -0.059 0.000 0.894 74 D CB 1.103 41.884 40.800 -0.032 0.000 1.070 74 D HN -0.150 nan 8.370 nan 0.000 0.499 75 P HA -0.195 nan 4.420 nan 0.000 0.223 75 P C 0.921 178.296 177.300 0.125 0.000 1.140 75 P CA 0.940 64.063 63.100 0.038 0.000 0.783 75 P CB 0.781 32.477 31.700 -0.006 0.000 0.759 76 E N 0.634 120.882 120.200 0.079 0.000 2.045 76 E HA -0.025 4.325 4.350 0.000 0.000 0.190 76 E C 2.301 178.950 176.600 0.081 0.000 0.968 76 E CA 0.745 57.188 56.400 0.072 0.000 0.813 76 E CB -0.722 29.002 29.700 0.039 0.000 0.780 76 E HN -0.050 nan 8.360 nan 0.000 0.455 77 R N -0.521 120.023 120.500 0.073 0.000 2.153 77 R HA -0.231 4.109 4.340 0.000 0.000 0.252 77 R C 2.211 178.568 176.300 0.095 0.000 1.158 77 R CA 1.683 57.826 56.100 0.072 0.000 0.975 77 R CB -0.705 29.637 30.300 0.068 0.000 0.871 77 R HN 0.278 nan 8.270 nan 0.000 0.450 78 Y N 1.442 121.741 120.300 -0.001 0.000 2.073 78 Y HA -0.309 4.241 4.550 0.000 0.000 0.257 78 Y C 2.384 178.293 175.900 0.016 0.000 1.093 78 Y CA 1.690 59.793 58.100 0.004 0.000 1.076 78 Y CB -0.594 37.858 38.460 -0.012 0.000 0.984 78 Y HN -0.135 nan 8.280 nan 0.000 0.478 79 R N 0.298 120.748 120.500 -0.083 0.000 2.227 79 R HA -0.367 3.973 4.340 0.000 0.000 0.259 79 R C 2.341 178.554 176.300 -0.145 0.000 1.139 79 R CA 1.846 57.857 56.100 -0.147 0.000 0.969 79 R CB -1.180 29.124 30.300 0.007 0.000 0.903 79 R HN 0.576 nan 8.270 nan 0.000 0.452 80 A N 1.325 124.106 122.820 -0.065 0.000 1.849 80 A HA -0.260 4.060 4.320 0.000 0.000 0.216 80 A C 2.060 179.613 177.584 -0.052 0.000 1.225 80 A CA 1.794 53.807 52.037 -0.041 0.000 0.653 80 A CB -1.041 17.955 19.000 -0.005 0.000 0.844 80 A HN 0.292 nan 8.150 nan 0.000 0.453 81 L N -0.135 121.070 121.223 -0.031 0.000 2.011 81 L HA -0.264 4.076 4.340 0.000 0.000 0.225 81 L C 2.315 179.164 176.870 -0.036 0.000 1.084 81 L CA 2.623 57.476 54.840 0.021 0.000 0.791 81 L CB -0.928 41.146 42.059 0.025 0.000 0.898 81 L HN 0.488 nan 8.230 nan 0.000 0.440 82 I N -0.270 120.185 120.570 -0.191 0.000 2.127 82 I HA -0.310 3.860 4.170 0.000 0.000 0.241 82 I C 2.532 178.592 176.117 -0.096 0.000 1.075 82 I CA 1.896 63.087 61.300 -0.183 0.000 1.334 82 I CB -0.864 36.933 38.000 -0.338 0.000 1.040 82 I HN 0.434 nan 8.210 nan 0.000 0.405 83 E N 0.965 121.104 120.200 -0.102 0.000 2.333 83 E HA -0.262 4.088 4.350 0.000 0.000 0.200 83 E C 1.942 178.527 176.600 -0.025 0.000 1.010 83 E CA 1.176 57.542 56.400 -0.056 0.000 0.841 83 E CB 0.084 29.752 29.700 -0.054 0.000 0.757 83 E HN 0.493 nan 8.360 nan 0.000 0.508 84 K N -0.457 119.941 120.400 -0.003 0.000 2.128 84 K HA 0.045 4.365 4.320 0.000 0.000 0.202 84 K C 2.108 178.752 176.600 0.073 0.000 1.050 84 K CA 0.512 56.818 56.287 0.031 0.000 0.966 84 K CB 0.168 32.702 32.500 0.056 0.000 0.759 84 K HN 0.155 nan 8.250 nan 0.000 0.454 85 L N -0.398 120.875 121.223 0.083 0.000 2.179 85 L HA 0.070 4.410 4.340 0.000 0.000 0.208 85 L C 1.222 178.110 176.870 0.029 0.000 1.096 85 L CA 0.852 55.734 54.840 0.071 0.000 0.779 85 L CB -0.154 41.931 42.059 0.044 0.000 0.922 85 L HN 0.484 nan 8.230 nan 0.000 0.443 86 G N 0.953 109.759 108.800 0.009 0.000 2.131 86 G HA2 -0.278 3.682 3.960 0.000 0.000 0.223 86 G HA3 -0.278 3.682 3.960 0.000 0.000 0.223 86 G C 0.153 175.051 174.900 -0.002 0.000 0.990 86 G CA 0.063 45.164 45.100 0.002 0.000 0.671 86 G HN 0.317 nan 8.290 nan 0.000 0.521 87 I N 0.741 121.306 120.570 -0.010 0.000 2.441 87 I HA 0.623 4.793 4.170 0.000 0.000 0.287 87 I C 0.536 176.647 176.117 -0.009 0.000 1.049 87 I CA -0.499 60.795 61.300 -0.010 0.000 1.381 87 I CB 0.204 38.195 38.000 -0.016 0.000 1.409 87 I HN 0.444 nan 8.210 nan 0.000 0.523 88 R N 3.980 124.482 120.500 0.004 0.000 1.181 88 R HA -0.036 4.304 4.340 0.000 0.000 0.422 88 R C -0.583 175.723 176.300 0.010 0.000 1.335 88 R CA 0.435 56.543 56.100 0.013 0.000 1.047 88 R CB -1.680 28.634 30.300 0.023 0.000 3.189 88 R HN 1.072 nan 8.270 nan 0.000 0.504 89 G N 0.000 108.809 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925