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 1eqz_1_F DATA FIRST_RESID 19 DATA SEQUENCE TKTQKKGDKK RKKSRKESYS IYVYKVLKQV HPDTGISSKA MGIMNSFVND DATA SEQUENCE IFERIAGEAS RLAHYNKRST ITSREIQTAV RLLLPGELAK HAVSEGTKAV DATA SEQUENCE TKYTSSK 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.697 174.700 -0.005 0.000 1.109 19 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 19 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 20 K N 2.082 122.479 120.400 -0.005 0.000 2.656 20 K HA 0.534 4.854 4.320 0.000 0.000 0.241 20 K C -0.356 176.241 176.600 -0.005 0.000 0.967 20 K CA -0.388 55.896 56.287 -0.005 0.000 0.946 20 K CB 1.403 33.899 32.500 -0.005 0.000 1.164 20 K HN 0.964 nan 8.250 nan 0.000 0.459 21 T N 0.722 115.273 114.554 -0.005 0.000 2.738 21 T HA -0.022 4.328 4.350 0.000 0.000 0.277 21 T C 0.328 175.025 174.700 -0.005 0.000 0.981 21 T CA -0.131 61.966 62.100 -0.005 0.000 1.211 21 T CB 0.144 69.009 68.868 -0.005 0.000 0.932 21 T HN 0.557 nan 8.240 nan 0.000 0.522 22 Q N 1.252 121.049 119.800 -0.004 0.000 2.302 22 Q HA 0.365 4.705 4.340 0.000 0.000 0.332 22 Q C -0.333 175.665 176.000 -0.004 0.000 0.913 22 Q CA -0.643 55.158 55.803 -0.004 0.000 1.098 22 Q CB 0.572 29.308 28.738 -0.004 0.000 1.236 22 Q HN 0.345 nan 8.270 nan 0.000 0.436 23 K N 1.127 121.525 120.400 -0.004 0.000 2.268 23 K HA 0.201 4.521 4.320 0.000 0.000 0.276 23 K C -0.050 176.548 176.600 -0.004 0.000 1.080 23 K CA -0.439 55.845 56.287 -0.004 0.000 0.910 23 K CB 1.314 33.812 32.500 -0.004 0.000 1.163 23 K HN 0.050 nan 8.250 nan 0.000 0.465 24 K N 0.592 120.990 120.400 -0.004 0.000 2.515 24 K HA -0.034 4.286 4.320 0.000 0.000 0.196 24 K C 1.541 178.139 176.600 -0.004 0.000 1.038 24 K CA 0.683 56.968 56.287 -0.004 0.000 0.967 24 K CB 0.008 32.506 32.500 -0.003 0.000 0.780 24 K HN 0.726 nan 8.250 nan 0.000 0.483 25 G N -0.129 108.669 108.800 -0.004 0.000 2.777 25 G HA2 -0.112 3.848 3.960 0.000 0.000 0.211 25 G HA3 -0.112 3.848 3.960 0.000 0.000 0.211 25 G C 0.415 175.313 174.900 -0.004 0.000 1.149 25 G CA -0.040 45.058 45.100 -0.003 0.000 0.785 25 G HN 0.188 nan 8.290 nan 0.000 0.536 26 D N 1.083 121.480 120.400 -0.004 0.000 2.348 26 D HA 0.114 4.754 4.640 0.000 0.000 0.248 26 D C 0.154 176.451 176.300 -0.005 0.000 1.142 26 D CA 0.246 54.243 54.000 -0.005 0.000 0.904 26 D CB -0.218 40.579 40.800 -0.005 0.000 0.901 26 D HN 0.231 nan 8.370 nan 0.000 0.523 27 K N 0.380 120.777 120.400 -0.005 0.000 6.451 27 K HA -0.172 4.148 4.320 0.000 0.000 0.695 27 K C -0.378 176.219 176.600 -0.005 0.000 1.739 27 K CA 0.180 56.464 56.287 -0.005 0.000 1.661 27 K CB -0.763 31.735 32.500 -0.005 0.000 1.886 27 K HN 0.335 nan 8.250 nan 0.000 0.334 28 K N 3.685 124.082 120.400 -0.005 0.000 2.333 28 K HA 0.146 4.466 4.320 0.000 0.000 0.241 28 K C 0.841 177.438 176.600 -0.006 0.000 1.193 28 K CA -0.562 55.721 56.287 -0.006 0.000 1.142 28 K CB 0.820 33.317 32.500 -0.005 0.000 1.731 28 K HN 0.383 nan 8.250 nan 0.000 0.344 29 R N 1.886 122.382 120.500 -0.006 0.000 2.078 29 R HA -0.030 4.310 4.340 0.000 0.000 0.224 29 R C -0.253 176.042 176.300 -0.007 0.000 1.149 29 R CA 0.975 57.071 56.100 -0.006 0.000 0.916 29 R CB 0.091 30.387 30.300 -0.007 0.000 0.821 29 R HN 0.492 nan 8.270 nan 0.000 0.434 30 K N 1.127 121.523 120.400 -0.008 0.000 5.317 30 K HA -0.115 4.205 4.320 0.000 0.000 0.733 30 K C -1.267 175.328 176.600 -0.009 0.000 1.375 30 K CA 0.265 56.546 56.287 -0.009 0.000 1.538 30 K CB -0.629 31.866 32.500 -0.008 0.000 2.164 30 K HN 0.382 nan 8.250 nan 0.000 0.332 31 K N 1.727 122.121 120.400 -0.011 0.000 2.297 31 K HA 0.160 4.480 4.320 0.000 0.000 0.286 31 K C 0.073 176.665 176.600 -0.013 0.000 1.053 31 K CA -0.099 56.181 56.287 -0.011 0.000 0.940 31 K CB 0.937 33.430 32.500 -0.012 0.000 1.019 31 K HN 0.315 nan 8.250 nan 0.000 0.475 32 S N 3.919 119.612 115.700 -0.013 0.000 2.546 32 S HA -0.024 4.446 4.470 0.000 0.000 0.290 32 S C -0.179 174.410 174.600 -0.018 0.000 1.262 32 S CA -0.396 57.795 58.200 -0.015 0.000 1.083 32 S CB 0.034 63.226 63.200 -0.014 0.000 0.859 32 S HN 0.601 nan 8.310 nan 0.000 0.495 33 R N 4.303 124.790 120.500 -0.021 0.000 2.438 33 R HA 0.363 4.703 4.340 0.000 0.000 0.287 33 R C -0.447 175.835 176.300 -0.030 0.000 1.077 33 R CA -0.481 55.604 56.100 -0.025 0.000 1.034 33 R CB 0.479 30.764 30.300 -0.026 0.000 0.993 33 R HN 0.366 nan 8.270 nan 0.000 0.459 34 K N 2.805 123.186 120.400 -0.032 0.000 2.183 34 K HA 0.160 4.480 4.320 0.000 0.000 0.274 34 K C -0.449 176.120 176.600 -0.052 0.000 1.009 34 K CA -0.566 55.698 56.287 -0.039 0.000 0.888 34 K CB 1.836 34.318 32.500 -0.030 0.000 1.078 34 K HN 0.614 nan 8.250 nan 0.000 0.459 35 E N 0.870 121.025 120.200 -0.074 0.000 2.283 35 E HA 0.244 4.594 4.350 0.000 0.000 0.271 35 E C -0.525 176.002 176.600 -0.121 0.000 1.031 35 E CA -0.292 56.047 56.400 -0.101 0.000 0.868 35 E CB 1.607 31.222 29.700 -0.141 0.000 1.094 35 E HN 0.584 nan 8.360 nan 0.000 0.401 36 S N 1.373 116.999 115.700 -0.124 0.000 2.615 36 S HA 0.251 4.721 4.470 0.000 0.000 0.269 36 S C -1.032 173.537 174.600 -0.052 0.000 1.161 36 S CA -0.639 57.509 58.200 -0.087 0.000 0.817 36 S CB 0.379 63.580 63.200 0.001 0.000 1.131 36 S HN 0.520 nan 8.310 nan 0.000 0.467 37 Y N 1.583 121.967 120.300 0.140 0.000 2.493 37 Y HA 0.286 4.836 4.550 0.000 0.000 0.275 37 Y C 2.327 178.362 175.900 0.224 0.000 1.183 37 Y CA 0.126 58.398 58.100 0.288 0.000 1.258 37 Y CB -0.093 38.486 38.460 0.199 0.000 1.108 37 Y HN 0.635 nan 8.280 nan 0.000 0.521 38 S N 1.080 116.905 115.700 0.209 0.000 2.369 38 S HA -0.265 4.205 4.470 0.000 0.000 0.225 38 S C 2.174 176.817 174.600 0.071 0.000 1.043 38 S CA 2.162 60.441 58.200 0.130 0.000 1.074 38 S CB -0.613 62.622 63.200 0.058 0.000 0.962 38 S HN 0.710 nan 8.310 nan 0.000 0.433 39 I N -0.925 119.565 120.570 -0.134 0.000 2.208 39 I HA -0.237 3.933 4.170 0.000 0.000 0.245 39 I C 2.043 178.078 176.117 -0.135 0.000 1.097 39 I CA 1.790 62.945 61.300 -0.242 0.000 1.363 39 I CB -0.877 36.827 38.000 -0.493 0.000 1.051 39 I HN 0.203 nan 8.210 nan 0.000 0.413 40 Y N 1.375 121.766 120.300 0.152 0.000 2.263 40 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 40 Y C 2.743 178.735 175.900 0.153 0.000 1.130 40 Y CA 1.006 59.199 58.100 0.155 0.000 1.179 40 Y CB -1.137 37.433 38.460 0.183 0.000 0.998 40 Y HN -0.045 nan 8.280 nan 0.000 0.532 41 V N -0.826 119.280 119.914 0.321 0.000 2.358 41 V HA -0.312 3.808 4.120 0.000 0.000 0.246 41 V C 2.037 178.234 176.094 0.172 0.000 1.047 41 V CA 1.862 64.293 62.300 0.219 0.000 1.035 41 V CB -0.794 31.150 31.823 0.202 0.000 0.658 41 V HN 0.425 nan 8.190 nan 0.000 0.452 42 Y N 1.028 121.370 120.300 0.070 0.000 2.181 42 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 42 Y C 2.497 178.422 175.900 0.042 0.000 1.146 42 Y CA 1.804 59.928 58.100 0.040 0.000 1.164 42 Y CB -0.141 38.324 38.460 0.008 0.000 0.982 42 Y HN 0.169 nan 8.280 nan 0.000 0.515 43 K N -0.789 119.764 120.400 0.254 0.000 2.032 43 K HA -0.180 4.140 4.320 0.000 0.000 0.209 43 K C 1.973 178.620 176.600 0.077 0.000 1.048 43 K CA 1.835 58.226 56.287 0.173 0.000 0.927 43 K CB -0.552 32.049 32.500 0.169 0.000 0.712 43 K HN 0.162 nan 8.250 nan 0.000 0.441 44 V N 1.781 121.744 119.914 0.081 0.000 2.407 44 V HA -0.241 3.879 4.120 0.000 0.000 0.248 44 V C 2.195 178.273 176.094 -0.027 0.000 1.055 44 V CA 1.452 63.773 62.300 0.034 0.000 1.049 44 V CB -0.445 31.410 31.823 0.054 0.000 0.662 44 V HN 0.288 nan 8.190 nan 0.000 0.455 45 L N 0.387 121.571 121.223 -0.065 0.000 2.012 45 L HA -0.169 4.171 4.340 0.000 0.000 0.210 45 L C 2.370 179.163 176.870 -0.129 0.000 1.073 45 L CA 2.027 56.795 54.840 -0.121 0.000 0.748 45 L CB -0.848 41.065 42.059 -0.244 0.000 0.891 45 L HN 0.128 nan 8.230 nan 0.000 0.431 46 K N -0.172 120.131 120.400 -0.161 0.000 2.209 46 K HA -0.149 4.171 4.320 0.000 0.000 0.204 46 K C 2.129 178.703 176.600 -0.043 0.000 1.048 46 K CA 1.340 57.570 56.287 -0.095 0.000 0.940 46 K CB -0.367 32.109 32.500 -0.040 0.000 0.729 46 K HN 0.618 nan 8.250 nan 0.000 0.451 47 Q N 0.007 119.782 119.800 -0.041 0.000 2.096 47 Q HA -0.062 4.278 4.340 0.000 0.000 0.197 47 Q C 2.038 177.984 176.000 -0.089 0.000 0.964 47 Q CA 1.414 57.192 55.803 -0.041 0.000 0.838 47 Q CB 0.125 28.846 28.738 -0.028 0.000 0.906 47 Q HN 0.278 nan 8.270 nan 0.000 0.444 48 V N -2.646 117.182 119.914 -0.143 0.000 2.878 48 V HA 0.034 4.154 4.120 0.000 0.000 0.250 48 V C 0.380 176.186 176.094 -0.479 0.000 1.075 48 V CA 0.869 62.989 62.300 -0.300 0.000 1.096 48 V CB 0.162 31.780 31.823 -0.342 0.000 0.724 48 V HN 0.251 nan 8.190 nan 0.000 0.467 49 H N -0.008 119.026 119.070 -0.060 0.000 2.596 49 H HA 0.359 4.915 4.556 0.000 0.000 0.240 49 H C -2.449 172.838 175.328 -0.069 0.000 1.406 49 H CA -1.527 54.485 56.048 -0.060 0.000 1.504 49 H CB 1.356 31.078 29.762 -0.067 0.000 1.688 49 H HN 0.250 nan 8.280 nan 0.000 0.546 50 P HA -0.141 nan 4.420 nan 0.000 0.217 50 P C 0.518 177.827 177.300 0.016 0.000 1.148 50 P CA 1.394 64.504 63.100 0.016 0.000 0.834 50 P CB 0.446 32.157 31.700 0.018 0.000 0.783 51 D N -1.548 118.867 120.400 0.025 0.000 2.615 51 D HA 0.108 4.748 4.640 0.000 0.000 0.236 51 D C -0.074 176.219 176.300 -0.012 0.000 1.233 51 D CA 0.358 54.363 54.000 0.009 0.000 0.829 51 D CB 0.079 40.884 40.800 0.009 0.000 1.024 51 D HN 0.118 nan 8.370 nan 0.000 0.490 52 T N -0.110 114.430 114.554 -0.024 0.000 2.829 52 T HA 0.600 4.950 4.350 0.000 0.000 0.280 52 T C 0.552 175.210 174.700 -0.070 0.000 0.999 52 T CA -0.697 61.370 62.100 -0.056 0.000 0.983 52 T CB 2.483 71.300 68.868 -0.085 0.000 0.968 52 T HN 0.064 nan 8.240 nan 0.000 0.446 53 G N 0.868 109.642 108.800 -0.044 0.000 2.642 53 G HA2 0.821 4.781 3.960 0.000 0.000 0.291 53 G HA3 0.821 4.781 3.960 0.000 0.000 0.291 53 G C -1.263 173.624 174.900 -0.021 0.000 1.345 53 G CA -0.687 44.403 45.100 -0.016 0.000 1.043 53 G HN 0.796 nan 8.290 nan 0.000 0.528 54 I N -0.205 120.382 120.570 0.028 0.000 2.680 54 I HA 0.355 4.525 4.170 0.000 0.000 0.291 54 I C 0.256 176.409 176.117 0.060 0.000 1.244 54 I CA -0.648 60.672 61.300 0.033 0.000 1.042 54 I CB 2.022 40.043 38.000 0.036 0.000 1.277 54 I HN 0.721 nan 8.210 nan 0.000 0.423 55 S N 3.750 119.474 115.700 0.040 0.000 2.608 55 S HA 0.195 4.665 4.470 0.000 0.000 0.261 55 S C 1.270 175.899 174.600 0.048 0.000 1.314 55 S CA 0.137 58.361 58.200 0.040 0.000 0.992 55 S CB 1.493 64.708 63.200 0.024 0.000 0.935 55 S HN 0.813 nan 8.310 nan 0.000 0.564 56 S N 1.222 116.947 115.700 0.042 0.000 2.368 56 S HA -0.127 4.343 4.470 0.000 0.000 0.224 56 S C 1.635 176.259 174.600 0.041 0.000 1.029 56 S CA 0.849 59.075 58.200 0.043 0.000 0.988 56 S CB -0.695 62.523 63.200 0.030 0.000 0.838 56 S HN 0.754 nan 8.310 nan 0.000 0.462 57 K N 1.638 122.058 120.400 0.033 0.000 2.063 57 K HA -0.018 4.302 4.320 0.000 0.000 0.208 57 K C 2.525 179.147 176.600 0.036 0.000 1.048 57 K CA 1.349 57.654 56.287 0.031 0.000 0.928 57 K CB -0.601 31.913 32.500 0.023 0.000 0.713 57 K HN 0.524 nan 8.250 nan 0.000 0.442 58 A N 0.923 123.763 122.820 0.034 0.000 1.969 58 A HA -0.174 4.146 4.320 0.000 0.000 0.218 58 A C 2.045 179.659 177.584 0.051 0.000 1.169 58 A CA 1.396 53.453 52.037 0.033 0.000 0.635 58 A CB -0.342 18.671 19.000 0.022 0.000 0.810 58 A HN 0.256 nan 8.150 nan 0.000 0.445 59 M N 0.386 120.024 119.600 0.063 0.000 2.296 59 M HA 0.038 4.518 4.480 0.000 0.000 0.265 59 M C 1.858 178.213 176.300 0.091 0.000 1.064 59 M CA 1.494 56.845 55.300 0.086 0.000 1.109 59 M CB -0.825 31.831 32.600 0.094 0.000 1.396 59 M HN 0.287 nan 8.290 nan 0.000 0.430 60 G N -0.037 108.807 108.800 0.073 0.000 2.402 60 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 60 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 60 G C 1.550 176.501 174.900 0.086 0.000 1.162 60 G CA 1.007 46.151 45.100 0.073 0.000 0.777 60 G HN 0.518 nan 8.290 nan 0.000 0.539 61 I N 0.696 121.312 120.570 0.077 0.000 2.179 61 I HA -0.171 3.999 4.170 0.000 0.000 0.242 61 I C 2.808 179.004 176.117 0.131 0.000 1.088 61 I CA 0.902 62.254 61.300 0.086 0.000 1.357 61 I CB -0.110 37.923 38.000 0.054 0.000 1.051 61 I HN 0.084 nan 8.210 nan 0.000 0.409 62 M N -0.121 119.554 119.600 0.125 0.000 2.202 62 M HA -0.214 4.266 4.480 0.000 0.000 0.262 62 M C 1.979 178.411 176.300 0.221 0.000 1.063 62 M CA 1.517 56.926 55.300 0.181 0.000 1.097 62 M CB -1.612 31.068 32.600 0.134 0.000 1.382 62 M HN 0.351 nan 8.290 nan 0.000 0.413 63 N N 0.139 118.946 118.700 0.179 0.000 2.062 63 N HA -0.095 4.645 4.740 0.000 0.000 0.191 63 N C 1.763 177.366 175.510 0.155 0.000 1.042 63 N CA 1.553 54.718 53.050 0.192 0.000 0.845 63 N CB 0.020 38.608 38.487 0.167 0.000 1.024 63 N HN 0.250 nan 8.380 nan 0.000 0.424 64 S N 0.896 116.679 115.700 0.138 0.000 2.372 64 S HA -0.187 4.283 4.470 0.000 0.000 0.227 64 S C 1.715 176.382 174.600 0.110 0.000 1.044 64 S CA 1.133 59.401 58.200 0.113 0.000 1.050 64 S CB -0.550 62.717 63.200 0.113 0.000 0.901 64 S HN 0.366 nan 8.310 nan 0.000 0.447 65 F N 2.299 122.264 119.950 0.026 0.000 2.069 65 F HA -0.161 4.366 4.527 0.000 0.000 0.298 65 F C 2.210 178.002 175.800 -0.014 0.000 1.113 65 F CA 1.284 59.289 58.000 0.007 0.000 1.214 65 F CB -0.834 38.165 39.000 -0.001 0.000 0.978 65 F HN -0.009 nan 8.300 nan 0.000 0.474 66 V N 0.961 120.719 119.914 -0.259 0.000 2.343 66 V HA -0.321 3.799 4.120 0.000 0.000 0.247 66 V C 2.323 178.233 176.094 -0.307 0.000 1.051 66 V CA 2.122 64.149 62.300 -0.456 0.000 1.036 66 V CB -0.850 30.626 31.823 -0.578 0.000 0.654 66 V HN 0.385 nan 8.190 nan 0.000 0.451 67 N N 0.174 118.813 118.700 -0.102 0.000 2.120 67 N HA -0.184 4.556 4.740 0.000 0.000 0.188 67 N C 1.704 177.219 175.510 0.007 0.000 1.024 67 N CA 1.819 54.880 53.050 0.017 0.000 0.852 67 N CB -0.409 38.115 38.487 0.062 0.000 1.003 67 N HN 0.559 nan 8.380 nan 0.000 0.424 68 D N 0.931 121.288 120.400 -0.072 0.000 2.084 68 D HA -0.079 4.561 4.640 0.000 0.000 0.194 68 D C 1.918 178.145 176.300 -0.121 0.000 0.990 68 D CA 0.664 54.624 54.000 -0.068 0.000 0.826 68 D CB -0.080 40.688 40.800 -0.053 0.000 0.971 68 D HN 0.005 nan 8.370 nan 0.000 0.453 69 I N 0.509 120.892 120.570 -0.311 0.000 2.286 69 I HA -0.186 3.984 4.170 0.000 0.000 0.248 69 I C 2.330 178.362 176.117 -0.141 0.000 1.115 69 I CA 0.705 61.839 61.300 -0.277 0.000 1.392 69 I CB -1.473 36.249 38.000 -0.464 0.000 1.065 69 I HN 0.078 nan 8.210 nan 0.000 0.418 70 F N 2.287 122.102 119.950 -0.225 0.000 2.069 70 F HA -0.240 4.287 4.527 0.000 0.000 0.298 70 F C 2.524 178.272 175.800 -0.087 0.000 1.113 70 F CA 1.990 59.908 58.000 -0.137 0.000 1.214 70 F CB -0.369 38.572 39.000 -0.099 0.000 0.978 70 F HN 0.116 nan 8.300 nan 0.000 0.474 71 E N -0.162 120.177 120.200 0.232 0.000 2.077 71 E HA -0.223 4.127 4.350 0.000 0.000 0.193 71 E C 2.292 178.879 176.600 -0.022 0.000 0.989 71 E CA 1.369 57.841 56.400 0.119 0.000 0.800 71 E CB -0.195 29.581 29.700 0.126 0.000 0.746 71 E HN 0.445 nan 8.360 nan 0.000 0.452 72 R N 0.269 120.744 120.500 -0.041 0.000 2.096 72 R HA -0.109 4.231 4.340 0.000 0.000 0.235 72 R C 2.339 178.582 176.300 -0.095 0.000 1.127 72 R CA 1.135 57.202 56.100 -0.055 0.000 0.968 72 R CB -0.260 30.011 30.300 -0.048 0.000 0.861 72 R HN 0.225 nan 8.270 nan 0.000 0.440 73 I N 0.270 120.747 120.570 -0.155 0.000 2.277 73 I HA -0.168 4.002 4.170 0.000 0.000 0.243 73 I C 2.620 178.599 176.117 -0.230 0.000 1.094 73 I CA 0.920 62.107 61.300 -0.188 0.000 1.393 73 I CB -0.384 37.480 38.000 -0.226 0.000 1.078 73 I HN 0.149 nan 8.210 nan 0.000 0.417 74 A N 1.119 123.737 122.820 -0.336 0.000 1.883 74 A HA -0.169 4.151 4.320 0.000 0.000 0.217 74 A C 2.435 179.923 177.584 -0.161 0.000 1.186 74 A CA 2.078 53.933 52.037 -0.302 0.000 0.624 74 A CB -1.566 17.213 19.000 -0.369 0.000 0.822 74 A HN 0.458 nan 8.150 nan 0.000 0.444 75 G N -0.528 108.205 108.800 -0.110 0.000 2.476 75 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 75 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 75 G C 1.485 176.339 174.900 -0.077 0.000 1.164 75 G CA 1.507 46.570 45.100 -0.062 0.000 0.768 75 G HN 0.591 nan 8.290 nan 0.000 0.560 76 E N 0.803 120.952 120.200 -0.085 0.000 2.106 76 E HA 0.106 4.456 4.350 0.000 0.000 0.192 76 E C 2.657 179.189 176.600 -0.114 0.000 0.984 76 E CA 1.332 57.684 56.400 -0.080 0.000 0.806 76 E CB -0.504 29.162 29.700 -0.057 0.000 0.750 76 E HN 0.295 nan 8.360 nan 0.000 0.458 77 A N -0.040 122.703 122.820 -0.129 0.000 1.898 77 A HA -0.165 4.155 4.320 0.000 0.000 0.216 77 A C 2.411 179.893 177.584 -0.170 0.000 1.181 77 A CA 1.839 53.791 52.037 -0.141 0.000 0.620 77 A CB -1.061 17.849 19.000 -0.150 0.000 0.819 77 A HN 0.331 nan 8.150 nan 0.000 0.442 78 S N -0.614 114.991 115.700 -0.159 0.000 2.353 78 S HA -0.231 4.239 4.470 0.000 0.000 0.222 78 S C 2.221 176.707 174.600 -0.191 0.000 1.035 78 S CA 1.720 59.819 58.200 -0.168 0.000 1.025 78 S CB -0.348 62.812 63.200 -0.065 0.000 0.902 78 S HN 0.603 nan 8.310 nan 0.000 0.440 79 R N 0.190 120.569 120.500 -0.203 0.000 2.083 79 R HA -0.022 4.318 4.340 0.000 0.000 0.237 79 R C 2.467 178.288 176.300 -0.798 0.000 1.137 79 R CA 1.721 57.534 56.100 -0.477 0.000 0.951 79 R CB -0.604 29.442 30.300 -0.422 0.000 0.851 79 R HN 0.423 nan 8.270 nan 0.000 0.434 80 L N -0.134 120.822 121.223 -0.446 0.000 2.013 80 L HA -0.253 4.087 4.340 0.000 0.000 0.212 80 L C 2.545 179.301 176.870 -0.191 0.000 1.073 80 L CA 1.564 56.253 54.840 -0.253 0.000 0.753 80 L CB -0.481 41.513 42.059 -0.109 0.000 0.890 80 L HN 0.327 nan 8.230 nan 0.000 0.432 81 A N -1.286 121.400 122.820 -0.224 0.000 1.929 81 A HA -0.221 4.099 4.320 0.000 0.000 0.216 81 A C 1.879 179.362 177.584 -0.169 0.000 1.176 81 A CA 1.376 53.296 52.037 -0.195 0.000 0.628 81 A CB -0.771 18.076 19.000 -0.255 0.000 0.816 81 A HN 0.492 nan 8.150 nan 0.000 0.444 82 H N -2.231 116.740 119.070 -0.166 0.000 2.326 82 H HA -0.144 4.412 4.556 0.000 0.000 0.301 82 H C 1.847 177.185 175.328 0.017 0.000 1.081 82 H CA 1.907 57.895 56.048 -0.100 0.000 1.334 82 H CB -0.171 29.507 29.762 -0.139 0.000 1.385 82 H HN 0.560 nan 8.280 nan 0.000 0.504 83 Y N 0.586 120.952 120.300 0.110 0.000 2.256 83 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 83 Y C 1.646 177.568 175.900 0.036 0.000 1.155 83 Y CA 0.816 58.950 58.100 0.056 0.000 1.203 83 Y CB -0.368 38.112 38.460 0.032 0.000 0.980 83 Y HN 0.323 nan 8.280 nan 0.000 0.530 84 N N 0.377 119.178 118.700 0.169 0.000 2.276 84 N HA 0.001 4.741 4.740 0.000 0.000 0.212 84 N C -0.075 175.470 175.510 0.058 0.000 1.127 84 N CA 0.099 53.204 53.050 0.092 0.000 0.834 84 N CB 0.079 38.599 38.487 0.056 0.000 1.014 84 N HN 0.277 nan 8.380 nan 0.000 0.491 85 K N 0.380 120.826 120.400 0.076 0.000 3.012 85 K HA -0.209 4.111 4.320 0.000 0.000 0.259 85 K C -0.349 176.265 176.600 0.024 0.000 0.989 85 K CA 0.690 57.013 56.287 0.061 0.000 0.728 85 K CB -0.732 31.799 32.500 0.052 0.000 1.260 85 K HN 0.111 nan 8.250 nan 0.000 0.480 86 R N -0.498 119.996 120.500 -0.010 0.000 2.540 86 R HA 0.300 4.640 4.340 0.000 0.000 0.287 86 R C 0.963 177.218 176.300 -0.075 0.000 0.980 86 R CA -0.525 55.552 56.100 -0.038 0.000 0.966 86 R CB 1.290 31.561 30.300 -0.049 0.000 1.106 86 R HN 0.032 nan 8.270 nan 0.000 0.480 87 S N -0.931 114.734 115.700 -0.059 0.000 2.492 87 S HA 0.011 4.481 4.470 0.000 0.000 0.218 87 S C 0.705 175.253 174.600 -0.086 0.000 1.016 87 S CA 0.335 58.495 58.200 -0.066 0.000 0.916 87 S CB 0.322 63.505 63.200 -0.028 0.000 0.791 87 S HN 0.703 nan 8.310 nan 0.000 0.513 88 T N 0.922 115.429 114.554 -0.079 0.000 2.885 88 T HA 0.637 4.987 4.350 0.000 0.000 0.285 88 T C -0.669 173.975 174.700 -0.094 0.000 1.019 88 T CA -0.821 61.232 62.100 -0.077 0.000 1.010 88 T CB 0.712 69.551 68.868 -0.048 0.000 1.022 88 T HN 0.083 nan 8.240 nan 0.000 0.466 89 I N 4.803 125.316 120.570 -0.096 0.000 2.312 89 I HA 0.289 4.459 4.170 0.000 0.000 0.291 89 I C 1.110 177.181 176.117 -0.078 0.000 1.031 89 I CA -0.486 60.753 61.300 -0.102 0.000 1.293 89 I CB 1.276 39.208 38.000 -0.114 0.000 1.403 89 I HN 0.879 nan 8.210 nan 0.000 0.484 90 T N 0.902 115.414 114.554 -0.070 0.000 2.937 90 T HA 0.213 4.563 4.350 0.000 0.000 0.283 90 T C 1.224 175.888 174.700 -0.060 0.000 1.012 90 T CA -0.273 61.794 62.100 -0.055 0.000 0.997 90 T CB 1.571 70.415 68.868 -0.039 0.000 1.136 90 T HN 0.561 nan 8.240 nan 0.000 0.551 91 S N -0.260 115.410 115.700 -0.051 0.000 2.442 91 S HA -0.144 4.326 4.470 0.000 0.000 0.236 91 S C 1.997 176.568 174.600 -0.049 0.000 1.007 91 S CA 0.667 58.834 58.200 -0.055 0.000 0.965 91 S CB -0.668 62.505 63.200 -0.043 0.000 0.773 91 S HN 0.759 nan 8.310 nan 0.000 0.504 92 R N 1.275 121.750 120.500 -0.040 0.000 2.070 92 R HA -0.106 4.234 4.340 0.000 0.000 0.233 92 R C 2.200 178.473 176.300 -0.044 0.000 1.137 92 R CA 1.810 57.889 56.100 -0.035 0.000 0.945 92 R CB -0.255 30.028 30.300 -0.028 0.000 0.845 92 R HN 0.383 nan 8.270 nan 0.000 0.430 93 E N 0.291 120.457 120.200 -0.057 0.000 2.077 93 E HA -0.168 4.182 4.350 0.000 0.000 0.193 93 E C 1.818 178.371 176.600 -0.078 0.000 0.989 93 E CA 1.046 57.405 56.400 -0.069 0.000 0.800 93 E CB -0.125 29.520 29.700 -0.091 0.000 0.746 93 E HN 0.288 nan 8.360 nan 0.000 0.452 94 I N 0.845 121.363 120.570 -0.087 0.000 2.264 94 I HA -0.280 3.890 4.170 0.000 0.000 0.248 94 I C 2.415 178.487 176.117 -0.076 0.000 1.111 94 I CA 1.433 62.673 61.300 -0.100 0.000 1.382 94 I CB -1.029 36.906 38.000 -0.108 0.000 1.060 94 I HN 0.266 nan 8.210 nan 0.000 0.418 95 Q N 0.627 120.392 119.800 -0.058 0.000 2.016 95 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 95 Q C 2.160 178.139 176.000 -0.036 0.000 0.978 95 Q CA 2.544 58.322 55.803 -0.042 0.000 0.833 95 Q CB -0.026 28.692 28.738 -0.033 0.000 0.895 95 Q HN 0.386 nan 8.270 nan 0.000 0.427 96 T N 0.786 115.320 114.554 -0.033 0.000 2.746 96 T HA -0.154 4.196 4.350 0.000 0.000 0.267 96 T C 1.783 176.468 174.700 -0.025 0.000 1.039 96 T CA 1.189 63.276 62.100 -0.022 0.000 1.142 96 T CB -0.513 68.347 68.868 -0.014 0.000 0.866 96 T HN 0.495 nan 8.240 nan 0.000 0.444 97 A N 1.086 123.881 122.820 -0.043 0.000 1.883 97 A HA -0.101 4.219 4.320 0.000 0.000 0.217 97 A C 2.597 180.156 177.584 -0.042 0.000 1.186 97 A CA 1.649 53.656 52.037 -0.050 0.000 0.624 97 A CB -1.181 17.769 19.000 -0.083 0.000 0.822 97 A HN 0.351 nan 8.150 nan 0.000 0.444 98 V N 0.195 120.081 119.914 -0.046 0.000 2.332 98 V HA -0.306 3.814 4.120 0.000 0.000 0.248 98 V C 2.676 178.759 176.094 -0.018 0.000 1.055 98 V CA 2.359 64.638 62.300 -0.034 0.000 1.038 98 V CB -0.840 30.963 31.823 -0.033 0.000 0.651 98 V HN 0.541 nan 8.190 nan 0.000 0.450 99 R N -0.505 119.985 120.500 -0.016 0.000 2.092 99 R HA -0.056 4.284 4.340 0.000 0.000 0.231 99 R C 2.252 178.550 176.300 -0.004 0.000 1.119 99 R CA 1.214 57.309 56.100 -0.009 0.000 0.970 99 R CB -0.376 29.918 30.300 -0.010 0.000 0.864 99 R HN 0.430 nan 8.270 nan 0.000 0.440 100 L N 0.428 121.649 121.223 -0.004 0.000 2.109 100 L HA -0.131 4.209 4.340 0.000 0.000 0.207 100 L C 2.266 179.138 176.870 0.004 0.000 1.086 100 L CA 1.075 55.917 54.840 0.004 0.000 0.760 100 L CB -0.258 41.806 42.059 0.009 0.000 0.910 100 L HN 0.173 nan 8.230 nan 0.000 0.437 101 L N -0.785 120.436 121.223 -0.003 0.000 2.127 101 L HA 0.028 4.368 4.340 0.000 0.000 0.203 101 L C 0.908 177.784 176.870 0.010 0.000 1.080 101 L CA 0.297 55.136 54.840 -0.001 0.000 0.768 101 L CB -0.043 42.007 42.059 -0.016 0.000 0.924 101 L HN 0.114 nan 8.230 nan 0.000 0.444 102 L N -0.146 121.084 121.223 0.012 0.000 2.379 102 L HA 0.343 4.683 4.340 0.000 0.000 0.269 102 L C -2.148 174.736 176.870 0.024 0.000 1.084 102 L CA -2.044 52.812 54.840 0.025 0.000 0.802 102 L CB 0.058 42.136 42.059 0.031 0.000 1.175 102 L HN -0.210 nan 8.230 nan 0.000 0.448 103 P HA 0.076 nan 4.420 nan 0.000 0.272 103 P C 0.780 178.095 177.300 0.025 0.000 1.223 103 P CA -0.044 63.072 63.100 0.026 0.000 0.784 103 P CB 0.904 32.623 31.700 0.031 0.000 0.923 104 G N 2.204 111.014 108.800 0.017 0.000 2.853 104 G HA2 -0.358 3.602 3.960 0.000 0.000 0.234 104 G HA3 -0.358 3.602 3.960 0.000 0.000 0.234 104 G C 1.241 176.147 174.900 0.010 0.000 1.198 104 G CA 1.012 46.118 45.100 0.009 0.000 0.767 104 G HN 0.520 nan 8.290 nan 0.000 0.657 105 E N -0.010 120.210 120.200 0.033 0.000 2.106 105 E HA -0.014 4.336 4.350 0.000 0.000 0.192 105 E C 2.704 179.382 176.600 0.130 0.000 0.984 105 E CA 0.328 56.766 56.400 0.062 0.000 0.806 105 E CB -0.420 29.354 29.700 0.124 0.000 0.750 105 E HN 0.304 nan 8.360 nan 0.000 0.458 106 L N 1.046 122.334 121.223 0.108 0.000 2.042 106 L HA -0.156 4.184 4.340 0.000 0.000 0.210 106 L C 2.265 179.188 176.870 0.088 0.000 1.076 106 L CA 1.777 56.685 54.840 0.113 0.000 0.749 106 L CB -1.235 40.870 42.059 0.077 0.000 0.893 106 L HN 0.038 nan 8.230 nan 0.000 0.432 107 A N -0.979 121.867 122.820 0.043 0.000 1.855 107 A HA -0.262 4.058 4.320 0.000 0.000 0.215 107 A C 2.436 180.015 177.584 -0.008 0.000 1.191 107 A CA 1.882 53.928 52.037 0.015 0.000 0.613 107 A CB -0.522 18.478 19.000 0.001 0.000 0.829 107 A HN 0.391 nan 8.150 nan 0.000 0.442 108 K N -1.023 119.344 120.400 -0.055 0.000 2.020 108 K HA -0.278 4.042 4.320 0.000 0.000 0.212 108 K C 1.923 178.437 176.600 -0.143 0.000 1.050 108 K CA 2.196 58.400 56.287 -0.140 0.000 0.929 108 K CB -0.369 31.979 32.500 -0.253 0.000 0.714 108 K HN 0.709 nan 8.250 nan 0.000 0.443 109 H N -0.730 118.340 119.070 0.000 0.000 2.353 109 H HA -0.050 4.506 4.556 0.000 0.000 0.300 109 H C 1.976 177.303 175.328 -0.001 0.000 1.090 109 H CA 1.469 57.517 56.048 -0.000 0.000 1.327 109 H CB -0.060 29.703 29.762 0.001 0.000 1.383 109 H HN 0.408 nan 8.280 nan 0.000 0.508 110 A N 0.415 123.306 122.820 0.118 0.000 1.933 110 A HA -0.140 4.180 4.320 0.000 0.000 0.218 110 A C 2.551 180.152 177.584 0.028 0.000 1.175 110 A CA 1.535 53.609 52.037 0.062 0.000 0.628 110 A CB -0.803 18.223 19.000 0.043 0.000 0.814 110 A HN 0.245 nan 8.150 nan 0.000 0.444 111 V N -0.443 119.478 119.914 0.011 0.000 2.295 111 V HA -0.219 3.901 4.120 0.000 0.000 0.246 111 V C 2.866 178.960 176.094 -0.001 0.000 1.049 111 V CA 2.368 64.664 62.300 -0.006 0.000 1.024 111 V CB -0.653 31.158 31.823 -0.020 0.000 0.648 111 V HN 0.696 nan 8.190 nan 0.000 0.447 112 S N -0.707 114.996 115.700 0.005 0.000 2.356 112 S HA -0.218 4.252 4.470 0.000 0.000 0.223 112 S C 2.027 176.645 174.600 0.029 0.000 1.032 112 S CA 1.603 59.812 58.200 0.014 0.000 1.005 112 S CB -0.292 62.921 63.200 0.021 0.000 0.867 112 S HN 0.614 nan 8.310 nan 0.000 0.449 113 E N 0.655 120.881 120.200 0.044 0.000 2.085 113 E HA -0.085 4.265 4.350 0.000 0.000 0.194 113 E C 2.228 178.838 176.600 0.017 0.000 0.994 113 E CA 1.259 57.679 56.400 0.034 0.000 0.801 113 E CB -1.150 28.573 29.700 0.037 0.000 0.743 113 E HN 0.647 nan 8.360 nan 0.000 0.453 114 G N 0.569 109.374 108.800 0.008 0.000 2.402 114 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 114 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 114 G C 1.732 176.630 174.900 -0.004 0.000 1.162 114 G CA 1.625 46.721 45.100 -0.007 0.000 0.777 114 G HN 0.444 nan 8.290 nan 0.000 0.539 115 T N -0.459 114.096 114.554 0.002 0.000 2.951 115 T HA -0.037 4.313 4.350 0.000 0.000 0.268 115 T C 2.173 176.883 174.700 0.017 0.000 1.073 115 T CA 1.861 63.964 62.100 0.006 0.000 1.134 115 T CB -0.214 68.656 68.868 0.003 0.000 0.884 115 T HN 0.418 nan 8.240 nan 0.000 0.479 116 K N 0.687 121.099 120.400 0.019 0.000 2.026 116 K HA 0.062 4.382 4.320 0.000 0.000 0.208 116 K C 2.526 179.148 176.600 0.037 0.000 1.048 116 K CA 1.268 57.571 56.287 0.027 0.000 0.929 116 K CB -0.679 31.837 32.500 0.027 0.000 0.713 116 K HN 0.392 nan 8.250 nan 0.000 0.439 117 A N 0.697 123.535 122.820 0.030 0.000 1.969 117 A HA -0.062 4.258 4.320 0.000 0.000 0.218 117 A C 2.201 179.824 177.584 0.065 0.000 1.169 117 A CA 1.382 53.442 52.037 0.039 0.000 0.635 117 A CB -0.442 18.564 19.000 0.010 0.000 0.810 117 A HN 0.194 nan 8.150 nan 0.000 0.445 118 V N -0.605 119.335 119.914 0.044 0.000 2.427 118 V HA -0.180 3.940 4.120 0.000 0.000 0.248 118 V C 2.718 178.890 176.094 0.130 0.000 1.051 118 V CA 2.374 64.718 62.300 0.074 0.000 1.048 118 V CB -0.937 30.904 31.823 0.029 0.000 0.666 118 V HN 0.593 nan 8.190 nan 0.000 0.456 119 T N -0.396 114.206 114.554 0.081 0.000 2.668 119 T HA -0.224 4.126 4.350 0.000 0.000 0.262 119 T C 1.962 176.707 174.700 0.075 0.000 1.045 119 T CA 1.903 64.043 62.100 0.067 0.000 1.152 119 T CB -0.193 68.699 68.868 0.040 0.000 0.864 119 T HN 0.429 nan 8.240 nan 0.000 0.419 120 K N -0.131 120.314 120.400 0.076 0.000 2.034 120 K HA -0.241 4.079 4.320 0.000 0.000 0.214 120 K C 2.166 178.820 176.600 0.090 0.000 1.051 120 K CA 1.780 58.108 56.287 0.069 0.000 0.931 120 K CB -0.472 32.070 32.500 0.070 0.000 0.715 120 K HN 0.379 nan 8.250 nan 0.000 0.446 121 Y N 1.596 121.898 120.300 0.005 0.000 2.081 121 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 121 Y C 2.273 178.175 175.900 0.003 0.000 1.163 121 Y CA 2.589 60.691 58.100 0.004 0.000 1.135 121 Y CB -0.803 37.659 38.460 0.003 0.000 0.970 121 Y HN 0.117 nan 8.280 nan 0.000 0.498 122 T N -0.499 114.064 114.554 0.013 0.000 2.746 122 T HA -0.140 4.210 4.350 0.000 0.000 0.267 122 T C 1.443 176.083 174.700 -0.100 0.000 1.039 122 T CA 1.570 63.622 62.100 -0.080 0.000 1.142 122 T CB -0.433 68.460 68.868 0.041 0.000 0.866 122 T HN 0.266 nan 8.240 nan 0.000 0.444 123 S N 2.012 117.683 115.700 -0.048 0.000 3.033 123 S HA 0.184 4.655 4.470 0.000 0.000 0.258 123 S C 0.568 175.133 174.600 -0.060 0.000 1.207 123 S CA -0.140 58.035 58.200 -0.041 0.000 1.248 123 S CB -0.520 62.673 63.200 -0.012 0.000 0.932 123 S HN 0.567 nan 8.310 nan 0.000 0.472 124 S N -0.327 115.307 115.700 -0.110 0.000 2.640 124 S HA 0.257 4.727 4.470 0.000 0.000 0.163 124 S C -0.492 174.021 174.600 -0.145 0.000 0.936 124 S CA -0.985 57.153 58.200 -0.104 0.000 1.081 124 S CB 0.236 63.390 63.200 -0.077 0.000 1.720 124 S HN 0.017 nan 8.310 nan 0.000 0.488 125 K N 0.000 120.322 120.400 -0.130 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 125 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543