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 1qac_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcLQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.603 122.208 120.570 0.058 0.000 2.496 2 I HA 0.258 3.709 4.170 -1.199 0.000 0.285 2 I C 0.119 176.267 176.117 0.051 0.000 1.080 2 I CA -0.523 60.810 61.300 0.056 0.000 1.404 2 I CB 0.880 38.922 38.000 0.069 0.000 1.403 2 I HN 0.050 nan 8.210 nan 0.000 0.539 3 V N 7.447 127.389 119.914 0.046 0.000 2.427 3 V HA 0.369 3.769 4.120 -1.199 0.000 0.286 3 V C 0.260 176.385 176.094 0.051 0.000 1.034 3 V CA -0.644 61.686 62.300 0.051 0.000 0.893 3 V CB 1.540 33.391 31.823 0.047 0.000 0.982 3 V HN 0.560 nan 8.190 nan 0.000 0.452 4 M N 3.694 123.329 119.600 0.059 0.000 2.268 4 M HA 0.458 4.219 4.480 -1.199 0.000 0.344 4 M C -0.248 176.099 176.300 0.077 0.000 1.106 4 M CA -0.212 55.122 55.300 0.057 0.000 1.010 4 M CB 1.243 33.866 32.600 0.038 0.000 1.649 4 M HN 0.539 nan 8.290 nan 0.000 0.443 5 T N 3.774 118.375 114.554 0.079 0.000 2.815 5 T HA 0.510 4.141 4.350 -1.199 0.000 0.289 5 T C -0.040 174.723 174.700 0.105 0.000 1.000 5 T CA -0.680 61.472 62.100 0.087 0.000 0.958 5 T CB 1.525 70.438 68.868 0.074 0.000 0.944 5 T HN 0.502 nan 8.240 nan 0.000 0.442 6 Q N 1.604 121.474 119.800 0.116 0.000 2.204 6 Q HA 0.804 4.425 4.340 -1.199 0.000 0.254 6 Q C -0.452 175.620 176.000 0.120 0.000 0.981 6 Q CA -1.029 54.862 55.803 0.147 0.000 0.897 6 Q CB 1.901 30.741 28.738 0.170 0.000 1.273 6 Q HN 0.795 nan 8.270 nan 0.000 0.464 7 S N -0.314 115.464 115.700 0.130 0.000 2.556 7 S HA 0.510 4.261 4.470 -1.199 0.000 0.280 7 S C -2.975 171.677 174.600 0.086 0.000 1.141 7 S CA -1.202 57.053 58.200 0.091 0.000 0.883 7 S CB 1.861 65.106 63.200 0.075 0.000 1.103 7 S HN 0.382 nan 8.310 nan 0.000 0.453 8 P HA 0.382 nan 4.420 nan 0.000 0.276 8 P C -0.325 177.005 177.300 0.051 0.000 1.261 8 P CA -0.189 62.938 63.100 0.047 0.000 0.800 8 P CB 0.715 32.433 31.700 0.030 0.000 1.066 9 D N -1.133 119.292 120.400 0.042 0.000 2.234 9 D HA -0.022 3.899 4.640 -1.199 0.000 0.205 9 D C 0.757 177.075 176.300 0.029 0.000 0.962 9 D CA 1.435 55.457 54.000 0.037 0.000 0.855 9 D CB 0.166 40.987 40.800 0.034 0.000 0.951 9 D HN 0.263 nan 8.370 nan 0.000 0.500 10 S N -0.317 115.400 115.700 0.029 0.000 2.538 10 S HA 0.555 4.306 4.470 -1.199 0.000 0.288 10 S C -1.678 172.937 174.600 0.024 0.000 1.108 10 S CA -0.775 57.441 58.200 0.027 0.000 0.971 10 S CB 1.244 64.457 63.200 0.023 0.000 1.041 10 S HN 0.003 nan 8.310 nan 0.000 0.483 11 L N 4.109 125.347 121.223 0.025 0.000 2.438 11 L HA 0.880 4.501 4.340 -1.199 0.000 0.270 11 L C -0.801 176.076 176.870 0.012 0.000 0.972 11 L CA -0.207 54.640 54.840 0.012 0.000 0.831 11 L CB 1.623 43.682 42.059 -0.000 0.000 1.273 11 L HN 0.808 nan 8.230 nan 0.000 0.405 12 A N 5.117 127.939 122.820 0.003 0.000 2.273 12 A HA 0.815 4.416 4.320 -1.199 0.000 0.315 12 A C -1.308 176.270 177.584 -0.009 0.000 1.256 12 A CA -0.456 51.583 52.037 0.003 0.000 0.851 12 A CB 1.008 20.011 19.000 0.005 0.000 1.172 12 A HN 0.517 nan 8.150 nan 0.000 0.508 13 V N 1.806 121.712 119.914 -0.013 0.000 2.823 13 V HA 0.475 3.876 4.120 -1.199 0.000 0.312 13 V C 0.424 176.505 176.094 -0.022 0.000 1.072 13 V CA -0.639 61.645 62.300 -0.026 0.000 0.937 13 V CB 2.221 34.016 31.823 -0.048 0.000 1.013 13 V HN 0.877 nan 8.190 nan 0.000 0.430 14 S N 3.321 119.006 115.700 -0.025 0.000 2.584 14 S HA 0.553 4.304 4.470 -1.199 0.000 0.273 14 S C -0.052 174.532 174.600 -0.027 0.000 1.311 14 S CA -0.517 57.671 58.200 -0.021 0.000 1.034 14 S CB 0.660 63.848 63.200 -0.020 0.000 0.939 14 S HN 0.501 nan 8.310 nan 0.000 0.513 15 L N 2.138 123.349 121.223 -0.020 0.000 2.559 15 L HA 0.186 3.807 4.340 -1.199 0.000 0.282 15 L C 1.624 178.476 176.870 -0.030 0.000 1.232 15 L CA 0.689 55.516 54.840 -0.022 0.000 0.885 15 L CB -0.399 41.653 42.059 -0.012 0.000 1.131 15 L HN 1.068 nan 8.230 nan 0.000 0.498 16 G N 1.564 110.340 108.800 -0.040 0.000 2.205 16 G HA2 -0.227 3.014 3.960 -1.199 0.000 0.261 16 G HA3 -0.227 3.014 3.960 -1.199 0.000 0.261 16 G C 0.240 175.107 174.900 -0.055 0.000 0.980 16 G CA 0.123 45.196 45.100 -0.045 0.000 0.632 16 G HN 0.643 nan 8.290 nan 0.000 0.533 17 E N -0.351 119.814 120.200 -0.059 0.000 2.254 17 E HA 0.552 4.183 4.350 -1.199 0.000 0.258 17 E C 0.311 176.857 176.600 -0.089 0.000 1.033 17 E CA -1.047 55.315 56.400 -0.064 0.000 0.893 17 E CB 1.254 30.924 29.700 -0.051 0.000 1.204 17 E HN 0.233 nan 8.360 nan 0.000 0.425 18 R N 0.287 120.733 120.500 -0.090 0.000 2.357 18 R HA 0.451 4.072 4.340 -1.199 0.000 0.296 18 R C -1.233 174.995 176.300 -0.121 0.000 1.052 18 R CA -0.110 55.921 56.100 -0.115 0.000 0.988 18 R CB 0.819 31.060 30.300 -0.098 0.000 1.025 18 R HN 0.507 nan 8.270 nan 0.000 0.469 19 A N 2.898 125.620 122.820 -0.164 0.000 2.342 19 A HA 0.513 4.114 4.320 -1.199 0.000 0.323 19 A C -0.955 176.517 177.584 -0.187 0.000 1.125 19 A CA -0.540 51.397 52.037 -0.167 0.000 0.785 19 A CB 1.884 20.762 19.000 -0.204 0.000 1.221 19 A HN 0.681 nan 8.150 nan 0.000 0.463 20 T N 2.626 117.093 114.554 -0.145 0.000 2.812 20 T HA 0.605 4.236 4.350 -1.199 0.000 0.282 20 T C -0.600 174.029 174.700 -0.118 0.000 0.990 20 T CA 0.007 62.024 62.100 -0.137 0.000 0.960 20 T CB 0.576 69.394 68.868 -0.084 0.000 0.948 20 T HN 0.463 nan 8.240 nan 0.000 0.438 21 I N 3.427 123.905 120.570 -0.152 0.000 2.466 21 I HA 0.401 3.852 4.170 -1.199 0.000 0.289 21 I C -0.531 175.636 176.117 0.083 0.000 1.026 21 I CA -0.954 60.308 61.300 -0.063 0.000 1.078 21 I CB 2.059 39.970 38.000 -0.148 0.000 1.249 21 I HN 0.551 nan 8.210 nan 0.000 0.429 22 N N 4.626 123.446 118.700 0.199 0.000 2.417 22 N HA 0.663 4.684 4.740 -1.199 0.000 0.300 22 N C -1.285 174.460 175.510 0.391 0.000 1.102 22 N CA -0.522 52.701 53.050 0.287 0.000 0.886 22 N CB 2.214 40.797 38.487 0.161 0.000 1.203 22 N HN 0.494 nan 8.380 nan 0.000 0.496 23 c N 1.391 120.233 118.600 0.403 0.000 2.608 23 c HA 0.555 4.406 4.570 -1.199 0.000 0.325 23 c C -1.301 172.935 174.090 0.244 0.000 1.147 23 c CA -0.830 55.657 56.329 0.263 0.000 1.359 23 c CB 0.124 42.670 42.510 0.060 0.000 1.912 23 c HN 0.835 nan 8.230 nan 0.000 0.466 24 K N 3.810 124.309 120.400 0.164 0.000 2.345 24 K HA 0.706 4.307 4.320 -1.199 0.000 0.255 24 K C -0.326 176.348 176.600 0.123 0.000 0.934 24 K CA -0.037 56.336 56.287 0.142 0.000 0.801 24 K CB 1.673 34.225 32.500 0.087 0.000 1.137 24 K HN 0.881 nan 8.250 nan 0.000 0.424 25 S N 1.446 117.232 115.700 0.142 0.000 2.525 25 S HA 0.116 3.867 4.470 -1.199 0.000 0.290 25 S C 0.835 175.470 174.600 0.058 0.000 1.152 25 S CA -0.522 57.735 58.200 0.094 0.000 1.072 25 S CB 1.565 64.832 63.200 0.112 0.000 1.027 25 S HN 0.673 nan 8.310 nan 0.000 0.500 26 S N 1.844 117.570 115.700 0.042 0.000 2.595 26 S HA -0.054 3.696 4.470 -1.199 0.000 0.235 26 S C 1.434 176.046 174.600 0.019 0.000 0.974 26 S CA 0.627 58.845 58.200 0.031 0.000 0.942 26 S CB -1.250 61.970 63.200 0.033 0.000 0.766 26 S HN 2.066 nan 8.310 nan 0.000 0.536 27 S N 1.828 117.561 115.700 0.055 0.000 1.799 27 S HA -0.386 3.365 4.470 -1.199 0.000 0.230 27 S C 0.822 175.438 174.600 0.027 0.000 0.932 27 S CA 1.684 59.907 58.200 0.038 0.000 1.516 27 S CB -2.537 60.686 63.200 0.039 0.000 1.962 27 S HN 0.939 nan 8.310 nan 0.000 0.542 28 N N 0.789 119.510 118.700 0.035 0.000 2.171 28 N HA 0.471 4.492 4.740 -1.199 0.000 0.212 28 N C 0.258 175.748 175.510 -0.033 0.000 1.184 28 N CA 0.543 53.585 53.050 -0.013 0.000 0.888 28 N CB 0.519 38.980 38.487 -0.045 0.000 1.038 28 N HN 0.888 nan 8.380 nan 0.000 0.517 29 S N -0.527 115.181 115.700 0.015 0.000 3.641 29 S HA -0.196 3.555 4.470 -1.199 0.000 0.346 29 S C -0.566 174.026 174.600 -0.012 0.000 1.074 29 S CA 0.637 58.844 58.200 0.013 0.000 1.026 29 S CB -1.558 61.639 63.200 -0.006 0.000 0.908 29 S HN 0.560 nan 8.310 nan 0.000 0.479 30 K N 1.200 121.598 120.400 -0.003 0.000 2.207 30 K HA 0.369 3.970 4.320 -1.199 0.000 0.255 30 K C -0.292 176.397 176.600 0.147 0.000 0.941 30 K CA -0.823 55.401 56.287 -0.105 0.000 0.825 30 K CB 0.781 32.922 32.500 -0.597 0.000 1.119 30 K HN 0.101 nan 8.250 nan 0.000 0.430 31 N N 2.431 121.240 118.700 0.182 0.000 2.414 31 N HA 0.104 4.125 4.740 -1.199 0.000 0.256 31 N C -0.878 174.759 175.510 0.212 0.000 1.029 31 N CA -0.190 53.012 53.050 0.254 0.000 0.948 31 N CB 0.606 39.274 38.487 0.302 0.000 1.102 31 N HN 0.422 nan 8.380 nan 0.000 0.496 32 Y N 2.317 122.591 120.300 -0.043 0.000 2.851 32 Y HA 0.161 3.984 4.550 -1.212 0.000 0.369 32 Y C 0.305 175.629 175.900 -0.960 0.000 1.226 32 Y CA -0.119 57.623 58.100 -0.597 0.000 1.949 32 Y CB -0.080 38.109 38.460 -0.453 0.000 2.059 32 Y HN 0.284 nan 8.280 nan 0.000 0.420 33 L N 1.406 122.325 121.223 -0.505 0.000 2.385 33 L HA 0.897 4.518 4.340 -1.199 0.000 0.273 33 L C -0.881 175.883 176.870 -0.177 0.000 0.990 33 L CA -0.587 53.947 54.840 -0.509 0.000 0.821 33 L CB 1.480 42.913 42.059 -1.043 0.000 1.279 33 L HN 0.255 nan 8.230 nan 0.000 0.412 34 A N 4.150 126.904 122.820 -0.110 0.000 2.469 34 A HA 0.809 4.410 4.320 -1.199 0.000 0.299 34 A C -2.198 175.319 177.584 -0.113 0.000 1.098 34 A CA -0.526 51.513 52.037 0.004 0.000 0.737 34 A CB 1.190 20.254 19.000 0.106 0.000 1.312 34 A HN 0.734 nan 8.150 nan 0.000 0.414 35 W N -0.063 121.256 121.300 0.031 0.000 2.632 35 W HA 0.673 5.345 4.660 0.019 0.000 0.328 35 W C -1.208 175.311 176.519 0.001 0.000 1.044 35 W CA 0.060 57.489 57.345 0.141 0.000 1.225 35 W CB 1.576 31.121 29.460 0.142 0.000 1.396 35 W HN 0.604 nan 8.180 nan 0.000 0.499 36 Y N 1.265 121.853 120.300 0.479 0.000 2.485 36 Y HA 0.389 4.195 4.550 -1.241 0.000 0.345 36 Y C -0.099 175.979 175.900 0.296 0.000 0.998 36 Y CA -1.360 56.938 58.100 0.331 0.000 1.059 36 Y CB 2.195 40.837 38.460 0.303 0.000 1.234 36 Y HN 0.292 nan 8.280 nan 0.000 0.461 37 Q N 2.603 122.528 119.800 0.209 0.000 2.325 37 Q HA 0.336 3.957 4.340 -1.199 0.000 0.270 37 Q C -1.502 174.470 176.000 -0.047 0.000 1.020 37 Q CA -0.789 54.940 55.803 -0.123 0.000 0.785 37 Q CB 1.542 30.165 28.738 -0.192 0.000 1.259 37 Q HN 0.782 nan 8.270 nan 0.000 0.452 38 Q N 4.183 123.935 119.800 -0.080 0.000 2.456 38 Q HA 0.298 3.918 4.340 -1.199 0.000 0.252 38 Q C -1.114 174.852 176.000 -0.057 0.000 1.042 38 Q CA -0.359 55.443 55.803 -0.002 0.000 0.766 38 Q CB 0.990 29.795 28.738 0.111 0.000 1.196 38 Q HN 0.492 nan 8.270 nan 0.000 0.504 39 K N 2.927 123.293 120.400 -0.056 0.000 2.138 39 K HA 0.313 3.914 4.320 -1.199 0.000 0.251 39 K C -2.405 174.187 176.600 -0.013 0.000 1.015 39 K CA -1.701 54.564 56.287 -0.037 0.000 0.917 39 K CB 0.315 32.803 32.500 -0.021 0.000 1.021 39 K HN 0.379 nan 8.250 nan 0.000 0.485 40 P HA -0.077 nan 4.420 nan 0.000 0.262 40 P C 0.277 177.577 177.300 -0.000 0.000 1.182 40 P CA 0.966 64.067 63.100 0.003 0.000 0.761 40 P CB 0.359 32.064 31.700 0.008 0.000 0.795 41 G N 1.685 110.484 108.800 -0.002 0.000 2.166 41 G HA2 -0.266 2.975 3.960 -1.199 0.000 0.260 41 G HA3 -0.266 2.975 3.960 -1.199 0.000 0.260 41 G C -0.055 174.840 174.900 -0.009 0.000 0.986 41 G CA -0.059 45.038 45.100 -0.005 0.000 0.683 41 G HN 0.593 nan 8.290 nan 0.000 0.527 42 Q N -0.168 119.625 119.800 -0.011 0.000 2.433 42 Q HA 0.570 4.191 4.340 -1.199 0.000 0.279 42 Q C -2.506 173.483 176.000 -0.019 0.000 1.105 42 Q CA -2.008 53.787 55.803 -0.013 0.000 0.815 42 Q CB 2.900 31.632 28.738 -0.011 0.000 1.403 42 Q HN 0.250 nan 8.270 nan 0.000 0.435 43 P HA 0.201 nan 4.420 nan 0.000 0.276 43 P C -2.636 174.657 177.300 -0.011 0.000 1.252 43 P CA -1.465 61.616 63.100 -0.032 0.000 0.802 43 P CB 0.222 31.905 31.700 -0.027 0.000 1.035 44 P HA 0.113 nan 4.420 nan 0.000 0.268 44 P C -0.547 176.857 177.300 0.174 0.000 1.204 44 P CA 0.326 63.464 63.100 0.062 0.000 0.768 44 P CB 0.521 32.184 31.700 -0.062 0.000 0.842 45 K N 2.517 123.037 120.400 0.200 0.000 2.324 45 K HA 0.364 3.965 4.320 -1.199 0.000 0.253 45 K C -0.275 176.342 176.600 0.028 0.000 0.932 45 K CA -1.299 55.061 56.287 0.122 0.000 0.799 45 K CB 1.759 34.265 32.500 0.009 0.000 1.154 45 K HN 0.372 nan 8.250 nan 0.000 0.425 46 L N 3.857 124.984 121.223 -0.160 0.000 2.477 46 L HA 0.068 3.689 4.340 -1.199 0.000 0.272 46 L C 0.611 177.310 176.870 -0.284 0.000 1.157 46 L CA 0.599 55.106 54.840 -0.555 0.000 0.889 46 L CB -0.068 41.719 42.059 -0.453 0.000 1.158 46 L HN 0.701 nan 8.230 nan 0.000 0.473 47 L N 5.265 126.341 121.223 -0.245 0.000 2.262 47 L HA 0.320 3.941 4.340 -1.199 0.000 0.197 47 L C 0.251 177.105 176.870 -0.027 0.000 1.073 47 L CA 0.325 55.093 54.840 -0.120 0.000 0.800 47 L CB 0.127 42.150 42.059 -0.060 0.000 0.987 47 L HN 0.482 nan 8.230 nan 0.000 0.470 48 I N -1.152 119.445 120.570 0.045 0.000 2.722 48 I HA 0.277 3.728 4.170 -1.199 0.000 0.295 48 I C -1.386 174.797 176.117 0.111 0.000 1.161 48 I CA -0.889 60.456 61.300 0.076 0.000 1.032 48 I CB 2.443 40.540 38.000 0.162 0.000 1.244 48 I HN -0.056 nan 8.210 nan 0.000 0.421 49 Y N 0.563 120.824 120.300 -0.065 0.000 2.638 49 Y HA 0.572 4.395 4.550 -1.211 0.000 0.339 49 Y C -0.529 175.373 175.900 0.004 0.000 1.084 49 Y CA -2.312 55.683 58.100 -0.175 0.000 1.068 49 Y CB 0.410 38.557 38.460 -0.521 0.000 1.294 49 Y HN 0.715 nan 8.280 nan 0.000 0.480 50 W N 0.926 122.332 121.300 0.178 0.000 4.849 50 W HA -0.186 3.753 4.660 -1.201 0.000 0.358 50 W C 1.204 177.717 176.519 -0.010 0.000 1.331 50 W CA 1.033 58.384 57.345 0.010 0.000 0.844 50 W CB -1.534 27.906 29.460 -0.034 0.000 2.434 50 W HN 1.335 nan 8.180 nan 0.000 1.458 51 A N -2.222 120.713 122.820 0.191 0.000 3.275 51 A HA -0.457 3.144 4.320 -1.199 0.000 0.241 51 A C 1.489 179.224 177.584 0.251 0.000 0.607 51 A CA 2.966 55.134 52.037 0.218 0.000 1.181 51 A CB -2.043 17.159 19.000 0.337 0.000 1.304 51 A HN 1.391 nan 8.150 nan 0.000 0.682 52 S N -2.701 113.091 115.700 0.154 0.000 2.817 52 S HA 0.403 4.153 4.470 -1.199 0.000 0.262 52 S C 0.208 174.797 174.600 -0.018 0.000 1.051 52 S CA 0.907 59.160 58.200 0.089 0.000 1.185 52 S CB 0.073 63.329 63.200 0.093 0.000 1.152 52 S HN 0.898 nan 8.310 nan 0.000 0.653 53 T N 4.076 118.544 114.554 -0.144 0.000 2.729 53 T HA 0.371 4.002 4.350 -1.199 0.000 0.296 53 T C 0.002 174.451 174.700 -0.418 0.000 0.928 53 T CA -0.348 61.553 62.100 -0.330 0.000 1.045 53 T CB 0.539 69.056 68.868 -0.584 0.000 0.902 53 T HN 0.297 nan 8.240 nan 0.000 0.500 54 R N 2.360 122.754 120.500 -0.178 0.000 2.491 54 R HA 0.223 3.844 4.340 -1.199 0.000 0.283 54 R C 0.379 176.677 176.300 -0.004 0.000 1.072 54 R CA -0.669 55.387 56.100 -0.074 0.000 1.048 54 R CB 0.591 30.887 30.300 -0.007 0.000 0.983 54 R HN 0.524 nan 8.270 nan 0.000 0.450 55 E N 1.973 122.225 120.200 0.086 0.000 2.373 55 E HA -0.007 3.624 4.350 -1.199 0.000 0.267 55 E C -0.574 176.067 176.600 0.068 0.000 1.032 55 E CA -0.145 56.360 56.400 0.174 0.000 0.889 55 E CB 0.738 30.482 29.700 0.073 0.000 0.984 55 E HN 0.539 nan 8.360 nan 0.000 0.425 56 S N 2.857 118.598 115.700 0.069 0.000 2.552 56 S HA 0.357 4.108 4.470 -1.199 0.000 0.289 56 S C 1.220 175.826 174.600 0.011 0.000 1.304 56 S CA 0.032 58.253 58.200 0.036 0.000 1.063 56 S CB 0.658 63.877 63.200 0.032 0.000 0.848 56 S HN 1.210 nan 8.310 nan 0.000 0.499 57 G N 1.319 110.125 108.800 0.009 0.000 2.284 57 G HA2 -0.247 2.994 3.960 -1.199 0.000 0.230 57 G HA3 -0.247 2.994 3.960 -1.199 0.000 0.230 57 G C 0.062 174.957 174.900 -0.010 0.000 1.021 57 G CA -0.167 44.932 45.100 -0.001 0.000 0.619 57 G HN 1.241 nan 8.290 nan 0.000 0.510 58 V N 3.475 123.375 119.914 -0.024 0.000 2.508 58 V HA 0.404 3.805 4.120 -1.199 0.000 0.281 58 V C -1.136 174.985 176.094 0.044 0.000 1.041 58 V CA -0.885 61.382 62.300 -0.057 0.000 1.016 58 V CB 1.022 32.778 31.823 -0.112 0.000 0.984 58 V HN 0.231 nan 8.190 nan 0.000 0.478 59 P HA 0.076 nan 4.420 nan 0.000 0.267 59 P C 0.273 177.709 177.300 0.226 0.000 1.200 59 P CA -0.195 63.026 63.100 0.202 0.000 0.772 59 P CB 0.425 32.301 31.700 0.294 0.000 0.855 60 D N 1.814 122.287 120.400 0.122 0.000 2.310 60 D HA -0.196 3.725 4.640 -1.199 0.000 0.212 60 D C 1.377 177.710 176.300 0.054 0.000 0.965 60 D CA 0.842 54.890 54.000 0.080 0.000 0.879 60 D CB -0.507 40.316 40.800 0.039 0.000 0.921 60 D HN 0.424 nan 8.370 nan 0.000 0.510 61 R N -0.271 120.246 120.500 0.029 0.000 2.285 61 R HA -0.008 3.613 4.340 -1.199 0.000 0.213 61 R C -0.227 175.924 176.300 -0.249 0.000 1.068 61 R CA 0.325 56.348 56.100 -0.129 0.000 1.004 61 R CB -0.640 29.532 30.300 -0.213 0.000 0.873 61 R HN 0.099 nan 8.270 nan 0.000 0.467 62 F N 1.182 121.098 119.950 -0.057 0.000 2.411 62 F HA 0.357 4.158 4.527 -1.210 0.000 0.355 62 F C 0.275 176.019 175.800 -0.092 0.000 1.117 62 F CA -0.455 57.491 58.000 -0.089 0.000 1.139 62 F CB 1.786 40.754 39.000 -0.054 0.000 1.120 62 F HN -0.089 nan 8.300 nan 0.000 0.493 63 S N 2.103 117.802 115.700 -0.003 0.000 2.547 63 S HA 0.823 4.574 4.470 -1.199 0.000 0.281 63 S C -0.461 174.098 174.600 -0.067 0.000 1.118 63 S CA -0.577 57.611 58.200 -0.020 0.000 0.947 63 S CB 1.359 64.536 63.200 -0.038 0.000 1.053 63 S HN 0.877 nan 8.310 nan 0.000 0.482 64 G N 1.805 110.602 108.800 -0.004 0.000 2.416 64 G HA2 0.668 3.909 3.960 -1.199 0.000 0.329 64 G HA3 0.668 3.909 3.960 -1.199 0.000 0.329 64 G C -0.653 174.320 174.900 0.123 0.000 1.173 64 G CA -0.462 44.670 45.100 0.052 0.000 0.929 64 G HN 1.141 nan 8.290 nan 0.000 0.475 65 S N -0.256 115.554 115.700 0.184 0.000 2.651 65 S HA 0.963 4.714 4.470 -1.199 0.000 0.279 65 S C -0.066 174.684 174.600 0.249 0.000 1.148 65 S CA -0.135 58.164 58.200 0.166 0.000 0.837 65 S CB 1.812 65.056 63.200 0.074 0.000 1.138 65 S HN 2.548 nan 8.310 nan 0.000 0.478 66 G N -0.261 108.616 108.800 0.129 0.000 2.440 66 G HA2 0.416 3.657 3.960 -1.199 0.000 0.684 66 G HA3 0.416 3.657 3.960 -1.199 0.000 0.684 66 G C -0.653 174.183 174.900 -0.106 0.000 1.309 66 G CA -0.173 44.891 45.100 -0.061 0.000 0.931 66 G HN 1.846 nan 8.290 nan 0.000 0.612 67 S N -1.044 114.361 115.700 -0.492 0.000 2.552 67 S HA 0.810 4.561 4.470 -1.199 0.000 0.272 67 S C 1.075 175.435 174.600 -0.400 0.000 1.150 67 S CA 1.338 59.398 58.200 -0.233 0.000 0.849 67 S CB 0.980 64.152 63.200 -0.047 0.000 1.113 67 S HN 3.002 nan 8.310 nan 0.000 0.458 68 G N 2.509 111.263 108.800 -0.077 0.000 3.879 68 G HA2 -0.349 2.892 3.960 -1.199 0.000 0.318 68 G HA3 -0.349 2.892 3.960 -1.199 0.000 0.318 68 G C 0.890 175.767 174.900 -0.038 0.000 1.344 68 G CA 1.570 46.634 45.100 -0.061 0.000 1.024 68 G HN 2.043 nan 8.290 nan 0.000 0.681 69 T N -2.718 111.716 114.554 -0.199 0.000 3.058 69 T HA 0.411 4.042 4.350 -1.199 0.000 0.278 69 T C 0.015 174.606 174.700 -0.181 0.000 0.974 69 T CA 1.149 63.211 62.100 -0.063 0.000 0.893 69 T CB 0.840 69.690 68.868 -0.030 0.000 1.138 69 T HN 0.663 nan 8.240 nan 0.000 0.529 70 D N 0.504 120.582 120.400 -0.535 0.000 2.471 70 D HA 0.460 4.381 4.640 -1.199 0.000 0.245 70 D C -1.442 174.467 176.300 -0.652 0.000 1.116 70 D CA -0.419 53.356 54.000 -0.375 0.000 0.853 70 D CB 0.956 41.630 40.800 -0.210 0.000 1.123 70 D HN 0.162 nan 8.370 nan 0.000 0.540 71 F N 0.818 120.848 119.950 0.133 0.000 2.561 71 F HA 0.486 4.365 4.527 -1.081 0.000 0.321 71 F C 0.569 176.579 175.800 0.350 0.000 1.065 71 F CA -0.597 57.546 58.000 0.238 0.000 0.934 71 F CB 2.464 41.620 39.000 0.260 0.000 1.215 71 F HN -0.029 nan 8.300 nan 0.000 0.471 72 T N 2.750 117.608 114.554 0.506 0.000 2.916 72 T HA 0.535 4.166 4.350 -1.199 0.000 0.298 72 T C -1.755 172.931 174.700 -0.023 0.000 1.031 72 T CA -0.484 61.767 62.100 0.253 0.000 0.993 72 T CB 1.870 70.791 68.868 0.089 0.000 1.045 72 T HN 0.442 nan 8.240 nan 0.000 0.454 73 L N 3.010 123.942 121.223 -0.486 0.000 2.313 73 L HA 0.742 4.363 4.340 -1.199 0.000 0.283 73 L C -0.616 175.966 176.870 -0.481 0.000 1.013 73 L CA 0.162 54.480 54.840 -0.872 0.000 0.816 73 L CB 1.452 42.456 42.059 -1.759 0.000 1.236 73 L HN 0.663 nan 8.230 nan 0.000 0.419 74 T N 6.464 120.813 114.554 -0.342 0.000 2.824 74 T HA 0.618 4.249 4.350 -1.199 0.000 0.282 74 T C -0.305 174.206 174.700 -0.314 0.000 0.993 74 T CA -0.143 61.794 62.100 -0.272 0.000 0.967 74 T CB 1.045 69.807 68.868 -0.177 0.000 0.960 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 3.328 123.675 120.570 -0.371 0.000 2.382 75 I HA 0.326 3.777 4.170 -1.199 0.000 0.285 75 I C 0.644 176.547 176.117 -0.357 0.000 1.007 75 I CA -0.726 60.264 61.300 -0.517 0.000 1.142 75 I CB 1.456 39.068 38.000 -0.646 0.000 1.289 75 I HN 0.643 nan 8.210 nan 0.000 0.453 76 S N 3.093 118.609 115.700 -0.308 0.000 2.632 76 S HA 0.403 4.154 4.470 -1.199 0.000 0.271 76 S C 0.376 174.856 174.600 -0.200 0.000 1.260 76 S CA -0.571 57.506 58.200 -0.204 0.000 1.010 76 S CB 1.409 64.519 63.200 -0.148 0.000 0.965 76 S HN 0.659 nan 8.310 nan 0.000 0.534 77 S N 0.459 116.075 115.700 -0.139 0.000 3.386 77 S HA -0.153 3.598 4.470 -1.199 0.000 0.403 77 S C -0.142 174.381 174.600 -0.128 0.000 0.893 77 S CA 0.063 58.197 58.200 -0.110 0.000 1.336 77 S CB -1.804 61.343 63.200 -0.088 0.000 0.925 77 S HN 0.968 nan 8.310 nan 0.000 0.589 78 L N 2.082 123.230 121.223 -0.126 0.000 2.525 78 L HA 0.186 3.807 4.340 -1.199 0.000 0.278 78 L C 0.588 177.422 176.870 -0.061 0.000 1.218 78 L CA 1.303 56.074 54.840 -0.116 0.000 0.878 78 L CB 0.429 42.432 42.059 -0.093 0.000 1.127 78 L HN 0.575 nan 8.230 nan 0.000 0.492 79 Q N 3.127 122.906 119.800 -0.034 0.000 2.359 79 Q HA 0.528 4.149 4.340 -1.199 0.000 0.275 79 Q C 0.831 176.850 176.000 0.031 0.000 1.082 79 Q CA -0.279 55.526 55.803 0.004 0.000 0.849 79 Q CB 1.636 30.388 28.738 0.023 0.000 1.377 79 Q HN 0.819 nan 8.270 nan 0.000 0.452 80 A N 1.191 124.030 122.820 0.032 0.000 1.908 80 A HA -0.265 3.336 4.320 -1.199 0.000 0.218 80 A C 1.730 179.350 177.584 0.061 0.000 1.181 80 A CA 2.214 54.275 52.037 0.040 0.000 0.627 80 A CB -0.641 18.377 19.000 0.030 0.000 0.818 80 A HN 0.899 nan 8.150 nan 0.000 0.445 81 E N -0.278 119.964 120.200 0.070 0.000 2.409 81 E HA -0.171 3.459 4.350 -1.199 0.000 0.198 81 E C 0.315 176.997 176.600 0.137 0.000 1.024 81 E CA 1.127 57.579 56.400 0.088 0.000 0.861 81 E CB -0.295 29.456 29.700 0.085 0.000 0.788 81 E HN 0.500 nan 8.360 nan 0.000 0.521 82 D N 1.059 121.561 120.400 0.170 0.000 2.349 82 D HA 0.010 3.931 4.640 -1.199 0.000 0.224 82 D C 0.054 176.523 176.300 0.283 0.000 1.029 82 D CA 0.174 54.348 54.000 0.290 0.000 0.879 82 D CB 0.290 41.243 40.800 0.256 0.000 0.906 82 D HN 0.058 nan 8.370 nan 0.000 0.528 83 V N 1.223 121.236 119.914 0.166 0.000 2.493 83 V HA 0.394 3.795 4.120 -1.199 0.000 0.292 83 V C 0.628 176.784 176.094 0.104 0.000 1.016 83 V CA 0.294 62.678 62.300 0.139 0.000 1.097 83 V CB 0.270 32.142 31.823 0.081 0.000 0.947 83 V HN 0.297 nan 8.190 nan 0.000 0.479 84 A N 4.779 127.661 122.820 0.103 0.000 2.410 84 A HA 0.699 4.300 4.320 -1.199 0.000 0.300 84 A C -1.351 176.188 177.584 -0.075 0.000 1.077 84 A CA -0.518 51.485 52.037 -0.056 0.000 0.610 84 A CB 0.939 19.792 19.000 -0.245 0.000 1.371 84 A HN 0.523 nan 8.150 nan 0.000 0.510 85 V N 0.817 120.633 119.914 -0.163 0.000 2.398 85 V HA 0.552 3.953 4.120 -1.199 0.000 0.286 85 V C -1.244 174.683 176.094 -0.279 0.000 1.026 85 V CA -0.246 61.972 62.300 -0.136 0.000 0.868 85 V CB 0.816 32.587 31.823 -0.087 0.000 0.982 85 V HN 0.654 nan 8.190 nan 0.000 0.443 86 Y N 3.974 124.230 120.300 -0.074 0.000 2.360 86 Y HA 0.690 4.510 4.550 -1.218 0.000 0.337 86 Y C -0.466 175.442 175.900 0.012 0.000 1.039 86 Y CA -0.677 57.493 58.100 0.116 0.000 1.109 86 Y CB 1.529 40.110 38.460 0.202 0.000 1.201 86 Y HN 0.533 nan 8.280 nan 0.000 0.458 87 Y N 1.100 121.707 120.300 0.511 0.000 2.462 87 Y HA 0.547 4.361 4.550 -1.226 0.000 0.346 87 Y C -0.123 176.017 175.900 0.399 0.000 0.976 87 Y CA -1.560 56.793 58.100 0.421 0.000 1.044 87 Y CB 1.438 40.094 38.460 0.326 0.000 1.230 87 Y HN 0.745 nan 8.280 nan 0.000 0.455 88 c N 2.296 121.028 118.600 0.220 0.000 2.365 88 c HA 0.912 4.763 4.570 -1.199 0.000 0.349 88 c C -0.681 173.368 174.090 -0.069 0.000 1.191 88 c CA -0.968 55.167 56.329 -0.322 0.000 2.114 88 c CB 0.594 42.542 42.510 -0.936 0.000 2.367 88 c HN 0.821 nan 8.230 nan 0.000 0.530 89 L N 2.508 123.611 121.223 -0.200 0.000 2.431 89 L HA 0.667 4.287 4.340 -1.199 0.000 0.266 89 L C -0.757 175.964 176.870 -0.248 0.000 0.978 89 L CA -0.196 54.451 54.840 -0.322 0.000 0.822 89 L CB 2.132 43.915 42.059 -0.460 0.000 1.310 89 L HN 0.973 nan 8.230 nan 0.000 0.409 90 Q N 3.166 122.829 119.800 -0.228 0.000 2.322 90 Q HA 0.481 4.102 4.340 -1.199 0.000 0.265 90 Q C -1.311 174.624 176.000 -0.110 0.000 0.985 90 Q CA -0.174 55.521 55.803 -0.179 0.000 0.849 90 Q CB 1.249 29.925 28.738 -0.103 0.000 1.274 90 Q HN 0.638 nan 8.270 nan 0.000 0.449 91 Y N 0.946 121.118 120.300 -0.215 0.000 2.698 91 Y HA 0.363 4.183 4.550 -1.217 0.000 0.261 91 Y C -0.105 175.757 175.900 -0.064 0.000 1.104 91 Y CA -1.109 56.621 58.100 -0.616 0.000 1.145 91 Y CB -0.240 37.702 38.460 -0.864 0.000 1.191 91 Y HN 0.704 nan 8.280 nan 0.000 0.564 92 Y N 2.196 122.429 120.300 -0.112 0.000 2.176 92 Y HA 0.202 4.034 4.550 -1.197 0.000 0.291 92 Y C 0.504 176.388 175.900 -0.026 0.000 1.122 92 Y CA 0.801 58.785 58.100 -0.194 0.000 1.128 92 Y CB 0.236 38.588 38.460 -0.180 0.000 1.005 92 Y HN 0.209 nan 8.280 nan 0.000 0.509 93 S N -0.280 115.532 115.700 0.188 0.000 2.548 93 S HA 0.433 4.184 4.470 -1.199 0.000 0.276 93 S C -0.462 174.218 174.600 0.134 0.000 1.129 93 S CA -0.442 57.807 58.200 0.082 0.000 0.931 93 S CB 1.202 64.406 63.200 0.007 0.000 1.068 93 S HN 0.380 nan 8.310 nan 0.000 0.480 94 T N 0.805 115.299 114.554 -0.100 0.000 2.918 94 T HA 0.499 4.130 4.350 -1.199 0.000 0.302 94 T C -2.145 172.471 174.700 -0.139 0.000 1.045 94 T CA -1.083 60.815 62.100 -0.336 0.000 1.114 94 T CB -0.213 68.388 68.868 -0.445 0.000 0.965 94 T HN 0.640 nan 8.240 nan 0.000 0.540 95 P HA 0.186 nan 4.420 nan 0.000 0.276 95 P C -0.827 176.443 177.300 -0.050 0.000 1.235 95 P CA -0.577 62.426 63.100 -0.162 0.000 0.772 95 P CB 0.296 31.953 31.700 -0.072 0.000 0.871 96 Y N 0.892 121.181 120.300 -0.017 0.000 2.480 96 Y HA 0.272 4.108 4.550 -1.189 0.000 0.338 96 Y C 1.470 177.322 175.900 -0.079 0.000 1.220 96 Y CA -0.206 57.861 58.100 -0.054 0.000 1.430 96 Y CB 0.292 38.703 38.460 -0.082 0.000 1.311 96 Y HN 0.405 nan 8.280 nan 0.000 0.575 97 S N 1.471 117.195 115.700 0.040 0.000 2.546 97 S HA 0.794 4.545 4.470 -1.199 0.000 0.274 97 S C -1.254 173.294 174.600 -0.087 0.000 1.121 97 S CA -1.015 57.202 58.200 0.027 0.000 0.887 97 S CB 1.275 64.520 63.200 0.075 0.000 1.094 97 S HN 0.278 nan 8.310 nan 0.000 0.474 98 F N 0.972 120.928 119.950 0.010 0.000 2.457 98 F HA 0.776 4.583 4.527 -1.200 0.000 0.330 98 F C 1.380 177.221 175.800 0.067 0.000 1.069 98 F CA -0.142 57.867 58.000 0.015 0.000 1.009 98 F CB 0.899 39.880 39.000 -0.031 0.000 1.276 98 F HN 0.950 nan 8.300 nan 0.000 0.492 99 G N -0.163 108.841 108.800 0.339 0.000 2.580 99 G HA2 0.310 3.551 3.960 -1.199 0.000 0.278 99 G HA3 0.310 3.551 3.960 -1.199 0.000 0.278 99 G C 0.209 175.299 174.900 0.317 0.000 1.212 99 G CA -0.465 44.780 45.100 0.241 0.000 0.939 99 G HN 0.583 nan 8.290 nan 0.000 0.513 100 Q N -0.232 119.697 119.800 0.214 0.000 2.482 100 Q HA 0.242 3.863 4.340 -1.199 0.000 0.209 100 Q C 0.829 176.925 176.000 0.159 0.000 0.961 100 Q CA 0.759 56.683 55.803 0.201 0.000 0.945 100 Q CB -0.649 28.163 28.738 0.123 0.000 1.012 100 Q HN 1.855 nan 8.270 nan 0.000 0.515 101 G N 0.097 108.922 108.800 0.042 0.000 2.705 101 G HA2 -0.139 3.102 3.960 -1.199 0.000 0.686 101 G HA3 -0.139 3.102 3.960 -1.199 0.000 0.686 101 G C -0.969 173.834 174.900 -0.162 0.000 1.285 101 G CA -0.276 44.578 45.100 -0.410 0.000 0.800 101 G HN 0.232 nan 8.290 nan 0.000 0.611 102 T N 2.433 116.909 114.554 -0.131 0.000 2.847 102 T HA 0.499 4.130 4.350 -1.199 0.000 0.291 102 T C 0.192 174.914 174.700 0.037 0.000 0.998 102 T CA -0.685 61.425 62.100 0.017 0.000 0.967 102 T CB 1.184 70.116 68.868 0.106 0.000 0.954 102 T HN 0.618 nan 8.240 nan 0.000 0.441 103 K N 2.758 123.173 120.400 0.025 0.000 2.316 103 K HA 0.392 3.993 4.320 -1.199 0.000 0.289 103 K C -0.603 176.048 176.600 0.085 0.000 1.070 103 K CA -0.760 55.554 56.287 0.046 0.000 0.928 103 K CB 0.775 33.290 32.500 0.025 0.000 1.039 103 K HN 0.259 nan 8.250 nan 0.000 0.480 104 L N 4.126 125.437 121.223 0.147 0.000 2.282 104 L HA 0.231 3.852 4.340 -1.199 0.000 0.288 104 L C -0.332 176.601 176.870 0.104 0.000 1.033 104 L CA 0.158 55.082 54.840 0.140 0.000 0.807 104 L CB 0.742 42.944 42.059 0.240 0.000 1.209 104 L HN 0.714 nan 8.230 nan 0.000 0.423 105 E N 4.887 125.124 120.200 0.063 0.000 2.369 105 E HA 0.448 4.079 4.350 -1.199 0.000 0.270 105 E C -1.192 175.427 176.600 0.032 0.000 0.909 105 E CA -1.050 55.378 56.400 0.047 0.000 0.775 105 E CB 1.653 31.374 29.700 0.034 0.000 1.270 105 E HN 0.352 nan 8.360 nan 0.000 0.445 106 I N 1.927 122.513 120.570 0.027 0.000 2.496 106 I HA 0.117 3.568 4.170 -1.199 0.000 0.285 106 I C 0.656 176.779 176.117 0.010 0.000 1.080 106 I CA -0.200 61.110 61.300 0.015 0.000 1.404 106 I CB 0.563 38.572 38.000 0.015 0.000 1.403 106 I HN 0.661 nan 8.210 nan 0.000 0.539 107 K N 7.006 127.408 120.400 0.003 0.000 2.412 107 K HA 0.092 3.693 4.320 -1.199 0.000 0.281 107 K C 0.623 177.224 176.600 0.002 0.000 1.027 107 K CA -0.412 55.876 56.287 0.001 0.000 0.989 107 K CB 0.768 33.265 32.500 -0.004 0.000 0.935 107 K HN 0.652 nan 8.250 nan 0.000 0.475 108 R N 0.000 120.502 120.500 0.003 0.000 2.786 108 R HA 0.000 3.621 4.340 -1.199 0.000 0.208 108 R CA 0.000 56.102 56.100 0.003 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535