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 2v47_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.785 176.600 0.309 0.000 0.988 11 K CA 0.000 56.398 56.287 0.185 0.000 0.838 11 K CB 0.000 32.584 32.500 0.140 0.000 1.064 12 F N 0.453 120.388 119.950 -0.025 0.000 3.355 12 F HA 0.477 5.004 4.527 0.000 0.000 0.418 12 F C 0.314 176.093 175.800 -0.036 0.000 1.094 12 F CA -1.012 56.972 58.000 -0.026 0.000 1.327 12 F CB -0.057 38.927 39.000 -0.027 0.000 2.583 12 F HN 0.448 nan 8.300 nan 0.000 0.694 13 R N 0.775 121.179 120.500 -0.160 0.000 2.143 13 R HA -0.119 4.221 4.340 0.000 0.000 0.239 13 R C 1.699 177.791 176.300 -0.348 0.000 1.126 13 R CA 2.022 57.980 56.100 -0.237 0.000 0.927 13 R CB -1.358 28.874 30.300 -0.114 0.000 0.860 13 R HN 0.504 nan 8.270 nan 0.000 0.433 14 V N -2.295 117.487 119.914 -0.220 0.000 0.558 14 V HA -0.454 3.666 4.120 0.000 0.000 0.092 14 V C 0.071 176.064 176.094 -0.168 0.000 2.022 14 V CA 2.289 64.477 62.300 -0.187 0.000 3.478 14 V CB -0.798 30.852 31.823 -0.289 0.000 0.770 14 V HN 0.623 nan 8.190 nan 0.000 0.801 15 R N -0.113 120.254 120.500 -0.222 0.000 3.118 15 R HA -0.256 4.084 4.340 0.000 0.000 0.238 15 R C 0.587 176.809 176.300 -0.131 0.000 0.884 15 R CA 1.122 57.117 56.100 -0.174 0.000 0.601 15 R CB -2.763 27.458 30.300 -0.131 0.000 1.009 15 R HN 0.854 nan 8.270 nan 0.000 0.478 16 N N 0.922 119.532 118.700 -0.150 0.000 2.258 16 N HA -0.177 4.563 4.740 0.000 0.000 0.187 16 N C 1.408 176.875 175.510 -0.072 0.000 1.012 16 N CA 1.730 54.729 53.050 -0.086 0.000 0.870 16 N CB 0.121 38.534 38.487 -0.122 0.000 0.977 16 N HN 0.672 nan 8.380 nan 0.000 0.434 17 R N 0.145 120.573 120.500 -0.120 0.000 2.212 17 R HA 0.028 4.368 4.340 0.000 0.000 0.095 17 R C 0.851 177.111 176.300 -0.067 0.000 0.528 17 R CA 0.317 56.356 56.100 -0.100 0.000 1.881 17 R CB -0.448 29.773 30.300 -0.131 0.000 0.492 17 R HN -0.048 nan 8.270 nan 0.000 0.693 18 I N -1.219 119.312 120.570 -0.066 0.000 4.270 18 I HA -0.388 3.782 4.170 0.000 0.000 0.084 18 I C 1.189 177.287 176.117 -0.031 0.000 0.554 18 I CA 2.390 63.661 61.300 -0.049 0.000 1.128 18 I CB -1.009 36.962 38.000 -0.049 0.000 1.004 18 I HN 0.773 nan 8.210 nan 0.000 0.177 19 K N 1.884 122.271 120.400 -0.023 0.000 3.120 19 K HA -0.043 4.277 4.320 0.000 0.000 0.275 19 K C -0.330 176.267 176.600 -0.004 0.000 0.914 19 K CA 0.034 56.316 56.287 -0.008 0.000 1.125 19 K CB -0.078 32.424 32.500 0.003 0.000 1.053 19 K HN 0.079 nan 8.250 nan 0.000 0.450 20 R N 0.561 121.053 120.500 -0.014 0.000 2.242 20 R HA 0.085 4.425 4.340 0.000 0.000 0.334 20 R C 0.253 176.550 176.300 -0.006 0.000 1.071 20 R CA 0.033 56.126 56.100 -0.012 0.000 0.922 20 R CB 0.907 31.193 30.300 -0.025 0.000 1.023 20 R HN 0.147 nan 8.270 nan 0.000 0.458 21 T N -0.793 113.762 114.554 0.003 0.000 3.154 21 T HA 0.057 4.407 4.350 0.000 0.000 0.258 21 T C 1.280 175.985 174.700 0.009 0.000 0.899 21 T CA 0.348 62.450 62.100 0.004 0.000 0.908 21 T CB 0.529 69.400 68.868 0.005 0.000 1.260 21 T HN 0.608 nan 8.240 nan 0.000 0.521 22 G N 1.756 110.565 108.800 0.016 0.000 3.155 22 G HA2 0.298 4.258 3.960 0.000 0.000 0.213 22 G HA3 0.298 4.258 3.960 0.000 0.000 0.213 22 G C 0.461 175.373 174.900 0.020 0.000 1.196 22 G CA 0.069 45.182 45.100 0.021 0.000 0.846 22 G HN 0.426 nan 8.290 nan 0.000 0.516 23 R N -2.255 118.251 120.500 0.012 0.000 3.819 23 R HA -0.227 4.113 4.340 0.000 0.000 0.488 23 R C -0.187 176.119 176.300 0.010 0.000 0.241 23 R CA 0.170 56.275 56.100 0.008 0.000 1.530 23 R CB -1.139 29.167 30.300 0.009 0.000 1.019 23 R HN 0.264 nan 8.270 nan 0.000 0.557 24 L N 1.325 122.553 121.223 0.009 0.000 4.201 24 L HA -0.248 4.092 4.340 0.000 0.000 0.552 24 L C 0.407 177.279 176.870 0.004 0.000 0.984 24 L CA 1.612 56.457 54.840 0.010 0.000 0.779 24 L CB -1.344 40.729 42.059 0.022 0.000 0.667 24 L HN 0.423 nan 8.230 nan 0.000 0.967 25 R N 3.561 124.049 120.500 -0.021 0.000 2.202 25 R HA 0.297 4.637 4.340 0.000 0.000 0.334 25 R C 0.667 176.919 176.300 -0.080 0.000 1.036 25 R CA -0.600 55.463 56.100 -0.062 0.000 0.878 25 R CB 0.839 31.093 30.300 -0.076 0.000 1.067 25 R HN 0.482 nan 8.270 nan 0.000 0.457 26 L N 3.496 124.645 121.223 -0.124 0.000 2.672 26 L HA 0.103 4.443 4.340 0.000 0.000 0.238 26 L C -0.443 176.292 176.870 -0.224 0.000 1.392 26 L CA 0.034 54.805 54.840 -0.115 0.000 1.238 26 L CB 0.065 42.117 42.059 -0.012 0.000 1.548 26 L HN 0.592 nan 8.230 nan 0.000 0.423 27 S N 0.769 116.380 115.700 -0.148 0.000 2.714 27 S HA 0.050 4.520 4.470 0.000 0.000 0.318 27 S C 0.568 175.138 174.600 -0.049 0.000 1.219 27 S CA -0.374 57.751 58.200 -0.126 0.000 1.175 27 S CB 0.048 63.210 63.200 -0.064 0.000 0.961 27 S HN 0.361 nan 8.310 nan 0.000 0.518 28 V N 3.148 123.023 119.914 -0.064 0.000 3.871 28 V HA 0.692 4.812 4.120 0.000 0.000 0.274 28 V C -0.252 175.946 176.094 0.174 0.000 1.104 28 V CA -0.667 61.680 62.300 0.079 0.000 0.852 28 V CB 0.469 32.362 31.823 0.117 0.000 1.222 28 V HN 0.716 nan 8.190 nan 0.000 0.420 29 F N 0.571 120.546 119.950 0.042 0.000 2.660 29 F HA 0.582 5.109 4.527 0.000 0.000 0.320 29 F C -1.001 174.838 175.800 0.066 0.000 1.099 29 F CA -0.903 57.103 58.000 0.010 0.000 1.061 29 F CB 1.146 40.109 39.000 -0.061 0.000 1.300 29 F HN 0.330 nan 8.300 nan 0.000 0.479 30 R N 3.773 124.192 120.500 -0.134 0.000 2.246 30 R HA 0.607 4.947 4.340 0.000 0.000 0.332 30 R C -0.237 176.185 176.300 0.203 0.000 0.974 30 R CA 0.326 56.484 56.100 0.096 0.000 0.837 30 R CB 1.371 31.673 30.300 0.004 0.000 1.145 30 R HN 0.760 nan 8.270 nan 0.000 0.467 31 S N 3.071 119.056 115.700 0.476 0.000 2.907 31 S HA 0.400 4.870 4.470 0.000 0.000 0.166 31 S C 0.489 175.244 174.600 0.258 0.000 0.956 31 S CA 0.165 58.648 58.200 0.472 0.000 1.531 31 S CB 0.026 63.507 63.200 0.469 0.000 0.573 31 S HN 0.604 nan 8.310 nan 0.000 0.488 32 L N -0.348 121.012 121.223 0.228 0.000 4.743 32 L HA 0.332 4.672 4.340 0.000 0.000 0.479 32 L C -0.364 176.588 176.870 0.136 0.000 0.994 32 L CA 0.149 55.080 54.840 0.151 0.000 1.804 32 L CB 0.433 42.565 42.059 0.121 0.000 1.587 32 L HN 0.512 nan 8.230 nan 0.000 0.582 33 K N -0.052 120.453 120.400 0.175 0.000 2.230 33 K HA 0.156 4.476 4.320 0.000 0.000 0.119 33 K C -0.778 175.948 176.600 0.209 0.000 1.800 33 K CA -0.006 56.364 56.287 0.138 0.000 0.991 33 K CB -0.146 32.405 32.500 0.084 0.000 1.857 33 K HN 0.378 nan 8.250 nan 0.000 0.358 34 H N 0.215 119.360 119.070 0.125 0.000 3.139 34 H HA 0.256 4.812 4.556 0.000 0.000 0.322 34 H C -1.313 174.138 175.328 0.205 0.000 1.345 34 H CA -0.370 55.733 56.048 0.091 0.000 1.637 34 H CB 0.781 30.577 29.762 0.056 0.000 1.959 34 H HN 0.122 nan 8.280 nan 0.000 0.586 35 I N 4.354 125.024 120.570 0.167 0.000 2.529 35 I HA 0.156 4.326 4.170 0.000 0.000 0.284 35 I C -0.909 175.253 176.117 0.074 0.000 1.082 35 I CA -0.033 61.401 61.300 0.223 0.000 1.406 35 I CB 0.192 38.304 38.000 0.187 0.000 1.405 35 I HN 0.419 nan 8.210 nan 0.000 0.548 36 Y N 6.033 126.292 120.300 -0.068 0.000 2.782 36 Y HA 0.900 5.450 4.550 0.000 0.000 0.329 36 Y C 0.358 176.273 175.900 0.024 0.000 1.192 36 Y CA -0.661 57.357 58.100 -0.138 0.000 1.216 36 Y CB 0.874 39.136 38.460 -0.330 0.000 1.447 36 Y HN 0.674 nan 8.280 nan 0.000 0.616 37 A N 0.217 123.160 122.820 0.206 0.000 2.522 37 A HA 0.580 4.900 4.320 0.000 0.000 0.294 37 A C -1.672 175.967 177.584 0.092 0.000 1.001 37 A CA -0.491 51.632 52.037 0.144 0.000 0.642 37 A CB 1.729 20.802 19.000 0.121 0.000 1.326 37 A HN 0.715 nan 8.150 nan 0.000 0.435 38 Q N -0.571 119.266 119.800 0.062 0.000 2.959 38 Q HA 0.524 4.864 4.340 0.000 0.000 0.288 38 Q C -2.321 173.686 176.000 0.013 0.000 0.911 38 Q CA -0.687 55.138 55.803 0.037 0.000 0.800 38 Q CB 0.945 29.704 28.738 0.036 0.000 1.645 38 Q HN 0.950 nan 8.270 nan 0.000 0.454 39 I N 2.053 122.629 120.570 0.011 0.000 2.545 39 I HA 0.547 4.717 4.170 0.000 0.000 0.292 39 I C -0.682 175.433 176.117 -0.003 0.000 1.040 39 I CA -0.276 61.024 61.300 0.000 0.000 1.068 39 I CB 2.007 40.017 38.000 0.016 0.000 1.251 39 I HN 0.506 nan 8.210 nan 0.000 0.424 40 I N 3.815 124.377 120.570 -0.014 0.000 2.545 40 I HA 0.290 4.460 4.170 0.000 0.000 0.292 40 I C -0.869 175.242 176.117 -0.011 0.000 1.040 40 I CA -0.733 60.560 61.300 -0.013 0.000 1.068 40 I CB 2.097 40.085 38.000 -0.020 0.000 1.251 40 I HN 0.480 nan 8.210 nan 0.000 0.424 41 D N 4.973 125.369 120.400 -0.007 0.000 2.441 41 D HA 0.201 4.841 4.640 0.000 0.000 0.221 41 D C -0.099 176.196 176.300 -0.008 0.000 1.156 41 D CA -0.162 53.835 54.000 -0.005 0.000 0.896 41 D CB 0.536 41.336 40.800 -0.001 0.000 1.028 41 D HN 0.341 nan 8.370 nan 0.000 0.509 42 D N 2.545 122.939 120.400 -0.011 0.000 2.111 42 D HA 0.035 4.675 4.640 0.000 0.000 0.247 42 D C 1.259 177.553 176.300 -0.010 0.000 1.266 42 D CA 0.154 54.147 54.000 -0.013 0.000 0.959 42 D CB 0.277 41.068 40.800 -0.015 0.000 1.258 42 D HN 0.565 nan 8.370 nan 0.000 0.534 43 E N -0.953 119.241 120.200 -0.010 0.000 3.979 43 E HA -0.344 4.006 4.350 0.000 0.000 0.208 43 E C 0.080 176.675 176.600 -0.008 0.000 1.230 43 E CA 1.772 58.167 56.400 -0.008 0.000 2.178 43 E CB -0.815 28.881 29.700 -0.006 0.000 1.846 43 E HN 0.327 nan 8.360 nan 0.000 0.311 44 K N 2.097 122.494 120.400 -0.006 0.000 2.758 44 K HA 0.296 4.616 4.320 0.000 0.000 0.250 44 K C -0.000 176.597 176.600 -0.006 0.000 1.268 44 K CA 0.267 56.551 56.287 -0.005 0.000 1.228 44 K CB 0.723 33.221 32.500 -0.003 0.000 1.715 44 K HN 0.346 nan 8.250 nan 0.000 0.334 45 G N 1.117 109.912 108.800 -0.008 0.000 2.138 45 G HA2 0.116 4.076 3.960 0.000 0.000 0.256 45 G HA3 0.116 4.076 3.960 0.000 0.000 0.256 45 G C -0.221 174.675 174.900 -0.007 0.000 1.141 45 G CA 0.028 45.123 45.100 -0.009 0.000 0.967 45 G HN 0.216 nan 8.290 nan 0.000 0.435 46 V N 1.748 121.658 119.914 -0.006 0.000 3.178 46 V HA 0.396 4.516 4.120 0.000 0.000 0.302 46 V C 0.082 176.174 176.094 -0.002 0.000 1.262 46 V CA -0.954 61.344 62.300 -0.003 0.000 1.030 46 V CB 2.498 34.321 31.823 -0.001 0.000 1.074 46 V HN 0.701 nan 8.190 nan 0.000 0.438 47 T N 3.409 117.963 114.554 0.000 0.000 2.723 47 T HA 0.380 4.730 4.350 0.000 0.000 0.297 47 T C 0.551 175.254 174.700 0.004 0.000 0.925 47 T CA -0.013 62.089 62.100 0.003 0.000 1.030 47 T CB 0.766 69.638 68.868 0.005 0.000 0.905 47 T HN 0.371 nan 8.240 nan 0.000 0.502 48 L N 4.378 125.604 121.223 0.005 0.000 2.115 48 L HA 0.252 4.592 4.340 0.000 0.000 0.200 48 L C 0.856 177.731 176.870 0.010 0.000 1.094 48 L CA 1.017 55.861 54.840 0.007 0.000 0.769 48 L CB -0.255 41.808 42.059 0.008 0.000 0.931 48 L HN 0.364 nan 8.230 nan 0.000 0.455 49 V N 0.054 119.976 119.914 0.013 0.000 2.481 49 V HA 0.580 4.700 4.120 0.000 0.000 0.286 49 V C -0.251 175.853 176.094 0.017 0.000 1.042 49 V CA -0.476 61.833 62.300 0.016 0.000 0.928 49 V CB 1.245 33.081 31.823 0.021 0.000 0.986 49 V HN 0.450 nan 8.190 nan 0.000 0.462 50 S N 2.513 118.222 115.700 0.015 0.000 2.575 50 S HA 0.932 5.402 4.470 0.000 0.000 0.278 50 S C -0.784 173.820 174.600 0.008 0.000 1.139 50 S CA -0.236 57.973 58.200 0.015 0.000 0.954 50 S CB 2.030 65.238 63.200 0.012 0.000 1.054 50 S HN 1.861 nan 8.310 nan 0.000 0.483 51 A N 1.745 124.568 122.820 0.005 0.000 2.562 51 A HA 0.721 5.041 4.320 0.000 0.000 0.305 51 A C -0.259 177.307 177.584 -0.030 0.000 1.059 51 A CA -0.240 51.789 52.037 -0.013 0.000 0.835 51 A CB 0.440 19.440 19.000 -0.000 0.000 1.299 51 A HN 1.862 nan 8.150 nan 0.000 0.392 52 S N 0.876 116.516 115.700 -0.099 0.000 2.921 52 S HA 0.875 5.345 4.470 0.000 0.000 0.315 52 S C 0.877 175.358 174.600 -0.199 0.000 1.087 52 S CA 0.205 58.288 58.200 -0.194 0.000 0.877 52 S CB 0.910 63.832 63.200 -0.463 0.000 1.340 52 S HN 1.812 nan 8.310 nan 0.000 0.622 53 S N -0.550 114.954 115.700 -0.326 0.000 2.329 53 S HA 0.205 4.675 4.470 0.000 0.000 0.234 53 S C 1.684 176.312 174.600 0.048 0.000 1.288 53 S CA -0.275 57.862 58.200 -0.104 0.000 0.988 53 S CB -0.869 62.343 63.200 0.021 0.000 0.924 53 S HN 0.591 nan 8.310 nan 0.000 0.479 54 L N 0.945 122.318 121.223 0.250 0.000 2.186 54 L HA -0.211 4.129 4.340 0.000 0.000 0.221 54 L C 1.821 178.763 176.870 0.120 0.000 1.087 54 L CA 2.131 57.050 54.840 0.131 0.000 0.794 54 L CB -2.043 39.953 42.059 -0.105 0.000 0.893 54 L HN 0.736 nan 8.230 nan 0.000 0.442 55 A N -0.610 122.359 122.820 0.248 0.000 3.051 55 A HA 0.294 4.614 4.320 0.000 0.000 0.275 55 A C 1.025 178.571 177.584 -0.063 0.000 1.900 55 A CA 0.393 52.445 52.037 0.025 0.000 1.496 55 A CB -0.877 18.060 19.000 -0.105 0.000 1.013 55 A HN 0.526 nan 8.150 nan 0.000 0.611 56 L N -0.370 120.837 121.223 -0.026 0.000 0.860 56 L HA -0.018 4.322 4.340 0.000 0.000 0.501 56 L C -0.229 176.632 176.870 -0.016 0.000 0.804 56 L CA 0.268 55.091 54.840 -0.029 0.000 1.691 56 L CB -0.901 41.130 42.059 -0.047 0.000 1.357 56 L HN 0.781 nan 8.230 nan 0.000 0.326 57 K N 0.946 121.340 120.400 -0.009 0.000 6.703 57 K HA -0.070 4.250 4.320 0.000 0.000 0.800 57 K C -1.619 174.979 176.600 -0.003 0.000 2.378 57 K CA 1.005 57.287 56.287 -0.008 0.000 1.724 57 K CB -0.247 32.248 32.500 -0.008 0.000 2.267 57 K HN 0.193 nan 8.250 nan 0.000 0.261 58 L N 2.940 124.162 121.223 -0.003 0.000 3.055 58 L HA 0.316 4.656 4.340 0.000 0.000 0.260 58 L C 0.042 176.910 176.870 -0.002 0.000 0.986 58 L CA -0.464 54.377 54.840 0.003 0.000 1.009 58 L CB 1.116 43.183 42.059 0.013 0.000 1.508 58 L HN 0.743 nan 8.230 nan 0.000 0.407 59 K N 1.055 121.456 120.400 0.002 0.000 2.602 59 K HA 0.457 4.777 4.320 0.000 0.000 0.315 59 K C -0.006 176.592 176.600 -0.004 0.000 0.709 59 K CA 0.816 57.103 56.287 -0.000 0.000 0.881 59 K CB -0.383 32.120 32.500 0.005 0.000 0.481 59 K HN 0.863 nan 8.250 nan 0.000 0.994 60 G N 0.772 109.573 108.800 0.003 0.000 3.967 60 G HA2 0.147 4.107 3.960 0.000 0.000 0.275 60 G HA3 0.147 4.107 3.960 0.000 0.000 0.275 60 G C -1.018 173.888 174.900 0.010 0.000 3.717 60 G CA -0.455 44.646 45.100 0.001 0.000 0.565 60 G HN 0.590 nan 8.290 nan 0.000 0.255 61 N N 1.800 120.514 118.700 0.023 0.000 2.537 61 N HA -0.031 4.709 4.740 0.000 0.000 0.239 61 N C 1.648 177.180 175.510 0.038 0.000 1.402 61 N CA 0.011 53.077 53.050 0.026 0.000 1.311 61 N CB -0.034 38.464 38.487 0.018 0.000 1.386 61 N HN 0.368 nan 8.380 nan 0.000 0.561 62 K N -1.356 119.077 120.400 0.054 0.000 6.244 62 K HA -0.390 3.930 4.320 0.000 0.000 0.320 62 K C 1.452 178.087 176.600 0.057 0.000 0.632 62 K CA 3.023 59.353 56.287 0.071 0.000 1.101 62 K CB -2.651 29.896 32.500 0.079 0.000 0.782 62 K HN 0.384 nan 8.250 nan 0.000 0.907 63 T N -0.696 113.886 114.554 0.047 0.000 2.684 63 T HA -0.286 4.064 4.350 0.000 0.000 0.267 63 T C 1.971 176.685 174.700 0.023 0.000 1.032 63 T CA 2.508 64.626 62.100 0.031 0.000 1.155 63 T CB -0.415 68.465 68.868 0.019 0.000 0.857 63 T HN 0.526 nan 8.240 nan 0.000 0.457 64 E N 0.730 120.944 120.200 0.024 0.000 2.077 64 E HA -0.043 4.307 4.350 0.000 0.000 0.193 64 E C 2.252 178.866 176.600 0.023 0.000 0.989 64 E CA 1.037 57.448 56.400 0.018 0.000 0.800 64 E CB -0.616 29.094 29.700 0.016 0.000 0.746 64 E HN 0.436 nan 8.360 nan 0.000 0.452 65 V N 1.337 121.271 119.914 0.034 0.000 2.252 65 V HA -0.279 3.841 4.120 0.000 0.000 0.249 65 V C 1.482 177.599 176.094 0.038 0.000 1.056 65 V CA 1.274 63.597 62.300 0.038 0.000 1.022 65 V CB -1.115 30.740 31.823 0.054 0.000 0.641 65 V HN 0.448 nan 8.190 nan 0.000 0.445 66 A N -1.091 121.756 122.820 0.045 0.000 2.567 66 A HA 0.138 4.458 4.320 0.000 0.000 0.236 66 A C 1.486 179.090 177.584 0.033 0.000 1.088 66 A CA 1.133 53.198 52.037 0.047 0.000 0.776 66 A CB -0.165 18.860 19.000 0.042 0.000 1.033 66 A HN 0.546 nan 8.150 nan 0.000 0.513 67 R N -1.289 119.233 120.500 0.037 0.000 1.247 67 R HA -0.288 4.052 4.340 0.000 0.000 0.031 67 R C 1.948 178.265 176.300 0.027 0.000 0.958 67 R CA 2.378 58.495 56.100 0.028 0.000 1.979 67 R CB -1.548 28.760 30.300 0.014 0.000 0.185 67 R HN 0.926 nan 8.270 nan 0.000 0.728 68 Q N 0.254 120.068 119.800 0.023 0.000 2.020 68 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 68 Q C 2.099 178.112 176.000 0.022 0.000 0.982 68 Q CA 1.997 57.811 55.803 0.019 0.000 0.838 68 Q CB -0.199 28.548 28.738 0.016 0.000 0.899 68 Q HN 0.408 nan 8.270 nan 0.000 0.423 69 V N 0.826 120.755 119.914 0.026 0.000 2.287 69 V HA -0.202 3.918 4.120 0.000 0.000 0.248 69 V C 2.040 178.155 176.094 0.035 0.000 1.053 69 V CA 2.496 64.811 62.300 0.025 0.000 1.027 69 V CB -0.919 30.921 31.823 0.028 0.000 0.646 69 V HN 0.544 nan 8.190 nan 0.000 0.447 70 G N -0.808 108.021 108.800 0.048 0.000 2.448 70 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 70 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 70 G C 1.719 176.647 174.900 0.046 0.000 1.127 70 G CA 0.512 45.648 45.100 0.060 0.000 0.766 70 G HN 0.375 nan 8.290 nan 0.000 0.552 71 R N 0.881 121.402 120.500 0.034 0.000 2.081 71 R HA 0.004 4.344 4.340 0.000 0.000 0.235 71 R C 2.924 179.239 176.300 0.025 0.000 1.131 71 R CA 1.361 57.477 56.100 0.027 0.000 0.960 71 R CB -1.058 29.253 30.300 0.020 0.000 0.856 71 R HN 0.304 nan 8.270 nan 0.000 0.436 72 A N 1.688 124.521 122.820 0.022 0.000 1.848 72 A HA -0.240 4.080 4.320 0.000 0.000 0.217 72 A C 2.324 179.922 177.584 0.023 0.000 1.220 72 A CA 2.127 54.175 52.037 0.018 0.000 0.645 72 A CB -1.126 17.882 19.000 0.014 0.000 0.842 72 A HN 0.321 nan 8.150 nan 0.000 0.451 73 L N -1.065 120.176 121.223 0.030 0.000 2.107 73 L HA -0.413 3.927 4.340 0.000 0.000 0.240 73 L C 2.862 179.751 176.870 0.033 0.000 1.115 73 L CA 2.162 57.023 54.840 0.036 0.000 0.840 73 L CB -1.718 40.373 42.059 0.053 0.000 0.935 73 L HN 0.577 nan 8.230 nan 0.000 0.449 74 A N 0.286 123.127 122.820 0.035 0.000 2.067 74 A HA -0.360 3.960 4.320 0.000 0.000 0.218 74 A C 2.043 179.641 177.584 0.023 0.000 1.395 74 A CA 2.679 54.734 52.037 0.030 0.000 0.821 74 A CB -1.206 17.810 19.000 0.028 0.000 0.822 74 A HN 0.645 nan 8.150 nan 0.000 0.502 75 E N -0.354 119.857 120.200 0.019 0.000 2.132 75 E HA -0.338 4.012 4.350 0.000 0.000 0.218 75 E C 2.005 178.614 176.600 0.014 0.000 1.058 75 E CA 1.758 58.167 56.400 0.015 0.000 0.882 75 E CB -0.421 29.286 29.700 0.012 0.000 0.774 75 E HN 0.525 nan 8.360 nan 0.000 0.467 76 K N 0.674 121.083 120.400 0.015 0.000 2.015 76 K HA -0.204 4.116 4.320 0.000 0.000 0.216 76 K C 2.212 178.821 176.600 0.015 0.000 1.052 76 K CA 1.731 58.026 56.287 0.014 0.000 0.937 76 K CB -0.977 31.532 32.500 0.015 0.000 0.719 76 K HN 0.266 nan 8.250 nan 0.000 0.446 77 A N 1.674 124.506 122.820 0.019 0.000 1.841 77 A HA -0.068 4.252 4.320 0.000 0.000 0.214 77 A C 2.462 180.056 177.584 0.018 0.000 1.195 77 A CA 1.321 53.369 52.037 0.020 0.000 0.611 77 A CB -0.854 18.162 19.000 0.026 0.000 0.835 77 A HN 0.238 nan 8.150 nan 0.000 0.443 78 L N -0.529 120.705 121.223 0.018 0.000 2.230 78 L HA -0.311 4.029 4.340 0.000 0.000 0.217 78 L C 2.667 179.545 176.870 0.013 0.000 1.090 78 L CA 1.073 55.923 54.840 0.016 0.000 0.771 78 L CB -0.579 41.490 42.059 0.015 0.000 0.892 78 L HN 0.464 nan 8.230 nan 0.000 0.438 79 A N -0.838 121.989 122.820 0.012 0.000 2.235 79 A HA 0.143 4.463 4.320 0.000 0.000 0.208 79 A C 1.287 178.876 177.584 0.009 0.000 1.172 79 A CA 0.692 52.735 52.037 0.010 0.000 0.786 79 A CB -0.192 18.813 19.000 0.009 0.000 0.804 79 A HN 0.360 nan 8.150 nan 0.000 0.479 80 L N -1.620 119.610 121.223 0.010 0.000 3.289 80 L HA 0.418 4.758 4.340 0.000 0.000 0.291 80 L C 1.122 177.998 176.870 0.010 0.000 1.279 80 L CA 0.642 55.487 54.840 0.010 0.000 1.025 80 L CB 0.101 42.166 42.059 0.010 0.000 1.413 80 L HN 0.343 nan 8.230 nan 0.000 0.593 81 G N 0.388 109.194 108.800 0.010 0.000 2.246 81 G HA2 -0.227 3.733 3.960 0.000 0.000 0.273 81 G HA3 -0.227 3.733 3.960 0.000 0.000 0.273 81 G C 0.133 175.041 174.900 0.013 0.000 1.055 81 G CA -0.056 45.050 45.100 0.011 0.000 0.851 81 G HN 0.142 nan 8.290 nan 0.000 0.500 82 I N -0.705 119.875 120.570 0.015 0.000 2.566 82 I HA 0.751 4.921 4.170 0.000 0.000 0.303 82 I C 0.686 176.815 176.117 0.021 0.000 0.983 82 I CA -0.254 61.057 61.300 0.019 0.000 1.235 82 I CB 1.554 39.567 38.000 0.022 0.000 1.386 82 I HN 0.453 nan 8.210 nan 0.000 0.494 83 K N 2.189 122.603 120.400 0.025 0.000 2.887 83 K HA 0.056 4.376 4.320 0.000 0.000 0.407 83 K C -0.969 175.648 176.600 0.028 0.000 0.920 83 K CA -0.509 55.794 56.287 0.025 0.000 0.631 83 K CB 0.061 32.573 32.500 0.019 0.000 2.393 83 K HN 0.486 nan 8.250 nan 0.000 0.872 84 Q N 2.387 122.201 119.800 0.023 0.000 2.477 84 Q HA -0.009 4.331 4.340 0.000 0.000 0.276 84 Q C 0.419 176.435 176.000 0.027 0.000 1.317 84 Q CA 0.324 56.141 55.803 0.023 0.000 0.963 84 Q CB -0.226 28.522 28.738 0.017 0.000 1.451 84 Q HN 0.370 nan 8.270 nan 0.000 0.492 85 V N -1.561 118.375 119.914 0.037 0.000 7.022 85 V HA 0.937 5.057 4.120 0.000 0.000 0.242 85 V C -0.549 175.578 176.094 0.055 0.000 1.627 85 V CA -0.234 62.091 62.300 0.041 0.000 0.737 85 V CB 0.863 32.711 31.823 0.043 0.000 1.827 85 V HN 0.443 nan 8.190 nan 0.000 0.336 86 A N -1.071 121.793 122.820 0.073 0.000 2.612 86 A HA 0.804 5.124 4.320 0.000 0.000 0.293 86 A C -1.114 176.567 177.584 0.162 0.000 1.075 86 A CA -0.336 51.763 52.037 0.103 0.000 0.680 86 A CB 1.391 20.432 19.000 0.068 0.000 1.279 86 A HN 1.085 nan 8.150 nan 0.000 0.411 87 F N 1.037 121.003 119.950 0.028 0.000 2.123 87 F HA 0.717 5.244 4.527 -0.000 0.000 0.257 87 F C 0.435 176.260 175.800 0.043 0.000 0.967 87 F CA 0.753 58.780 58.000 0.044 0.000 1.152 87 F CB 0.537 39.570 39.000 0.054 0.000 1.869 87 F HN 0.780 nan 8.300 nan 0.000 0.562 88 D N -0.808 118.866 120.400 -1.210 0.000 2.995 88 D HA 0.201 4.841 4.640 0.000 0.000 0.303 88 D C -1.648 174.067 176.300 -0.975 0.000 1.226 88 D CA -0.486 53.043 54.000 -0.786 0.000 0.727 88 D CB 0.699 41.245 40.800 -0.423 0.000 1.263 88 D HN 0.527 nan 8.370 nan 0.000 0.442 89 R N -1.000 119.216 120.500 -0.473 0.000 1.113 89 R HA 0.170 4.510 4.340 0.000 0.000 0.421 89 R C 0.239 176.242 176.300 -0.493 0.000 1.359 89 R CA 1.296 57.170 56.100 -0.377 0.000 1.299 89 R CB -1.160 28.977 30.300 -0.272 0.000 3.643 89 R HN 0.722 nan 8.270 nan 0.000 0.496 90 G N 2.806 111.166 108.800 -0.733 0.000 4.750 90 G HA2 0.184 4.144 3.960 0.000 0.000 0.266 90 G HA3 0.184 4.144 3.960 0.000 0.000 0.266 90 G C -1.544 172.770 174.900 -0.977 0.000 1.000 90 G CA 0.296 44.391 45.100 -1.674 0.000 0.776 90 G HN 0.505 nan 8.290 nan 0.000 0.357 91 P HA -0.118 nan 4.420 nan 0.000 0.228 91 P C 1.153 178.479 177.300 0.044 0.000 1.151 91 P CA 0.409 63.410 63.100 -0.165 0.000 0.770 91 P CB -0.020 31.598 31.700 -0.136 0.000 0.786 92 Y N 0.328 120.669 120.300 0.068 0.000 2.808 92 Y HA 0.068 4.618 4.550 0.000 0.000 0.451 92 Y C 1.420 177.385 175.900 0.108 0.000 0.776 92 Y CA -0.097 58.065 58.100 0.105 0.000 1.895 92 Y CB -1.495 37.066 38.460 0.168 0.000 1.512 92 Y HN -0.175 nan 8.280 nan 0.000 0.712 93 K N -1.344 119.354 120.400 0.497 0.000 3.181 93 K HA -0.052 4.268 4.320 0.000 0.000 0.093 93 K C -1.330 175.254 176.600 -0.027 0.000 0.990 93 K CA 0.157 56.548 56.287 0.173 0.000 0.961 93 K CB -1.291 31.281 32.500 0.120 0.000 0.962 93 K HN 0.715 nan 8.250 nan 0.000 0.338 94 Y N 1.049 120.997 120.300 -0.586 0.000 2.783 94 Y HA -0.361 4.189 4.550 0.000 0.000 0.114 94 Y C -0.622 175.319 175.900 0.067 0.000 1.818 94 Y CA 2.146 60.020 58.100 -0.376 0.000 1.160 94 Y CB -0.933 37.284 38.460 -0.404 0.000 1.792 94 Y HN 0.630 nan 8.280 nan 0.000 0.304 95 H N 1.140 119.983 119.070 -0.379 0.000 3.720 95 H HA 0.449 5.005 4.556 0.000 0.000 0.324 95 H C 1.359 176.568 175.328 -0.197 0.000 1.542 95 H CA 0.176 56.026 56.048 -0.329 0.000 1.173 95 H CB -0.240 29.433 29.762 -0.147 0.000 1.691 95 H HN 0.385 nan 8.280 nan 0.000 0.825 96 G N 0.996 109.824 108.800 0.045 0.000 2.985 96 G HA2 -0.477 3.483 3.960 0.000 0.000 0.304 96 G HA3 -0.477 3.483 3.960 0.000 0.000 0.304 96 G C 1.375 176.291 174.900 0.028 0.000 1.164 96 G CA 2.788 47.907 45.100 0.032 0.000 0.988 96 G HN 0.739 nan 8.290 nan 0.000 0.737 97 R N 0.246 120.798 120.500 0.087 0.000 2.294 97 R HA -0.002 4.338 4.340 0.000 0.000 0.250 97 R C 0.858 177.215 176.300 0.095 0.000 1.181 97 R CA 0.806 56.986 56.100 0.134 0.000 1.016 97 R CB -1.286 29.153 30.300 0.231 0.000 0.869 97 R HN 0.265 nan 8.270 nan 0.000 0.476 98 V N 3.155 123.057 119.914 -0.019 0.000 2.810 98 V HA -0.147 3.973 4.120 0.000 0.000 0.290 98 V C 0.992 177.095 176.094 0.015 0.000 1.029 98 V CA 1.089 63.349 62.300 -0.066 0.000 1.219 98 V CB 0.102 31.803 31.823 -0.203 0.000 0.829 98 V HN 0.388 nan 8.190 nan 0.000 0.457 99 K N 4.198 124.639 120.400 0.069 0.000 2.379 99 K HA 0.256 4.576 4.320 0.000 0.000 0.194 99 K C 1.505 178.132 176.600 0.045 0.000 1.031 99 K CA 0.701 57.034 56.287 0.077 0.000 1.037 99 K CB -0.178 32.403 32.500 0.135 0.000 0.824 99 K HN 0.926 nan 8.250 nan 0.000 0.516 100 A N 2.108 124.943 122.820 0.025 0.000 2.384 100 A HA -0.182 4.138 4.320 0.000 0.000 0.290 100 A C 0.226 177.821 177.584 0.017 0.000 1.420 100 A CA 0.649 52.692 52.037 0.011 0.000 0.821 100 A CB -1.592 17.404 19.000 -0.006 0.000 1.034 100 A HN 0.306 nan 8.150 nan 0.000 0.384 101 L N -0.455 120.787 121.223 0.031 0.000 2.316 101 L HA 0.661 5.001 4.340 0.000 0.000 0.280 101 L C 0.783 177.673 176.870 0.032 0.000 1.006 101 L CA 0.409 55.269 54.840 0.033 0.000 0.836 101 L CB 0.881 42.968 42.059 0.047 0.000 1.221 101 L HN 0.490 nan 8.230 nan 0.000 0.418 102 A N 4.592 127.425 122.820 0.022 0.000 2.243 102 A HA 0.092 4.412 4.320 0.000 0.000 0.195 102 A C 1.099 178.700 177.584 0.027 0.000 1.405 102 A CA 1.179 53.228 52.037 0.020 0.000 0.651 102 A CB -0.286 18.721 19.000 0.012 0.000 1.010 102 A HN 0.864 nan 8.150 nan 0.000 0.506 103 E N -1.592 118.622 120.200 0.022 0.000 3.498 103 E HA -0.273 4.077 4.350 0.000 0.000 0.442 103 E C 1.013 177.629 176.600 0.027 0.000 1.565 103 E CA 1.792 58.206 56.400 0.023 0.000 1.284 103 E CB -2.097 27.619 29.700 0.026 0.000 1.343 103 E HN 1.067 nan 8.360 nan 0.000 0.403 104 G N 1.360 110.181 108.800 0.034 0.000 2.526 104 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 104 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 104 G C 0.638 175.562 174.900 0.040 0.000 0.882 104 G CA 0.639 45.762 45.100 0.038 0.000 1.656 104 G HN 0.644 nan 8.290 nan 0.000 0.474 105 A N 3.514 126.352 122.820 0.030 0.000 2.465 105 A HA -0.031 4.289 4.320 0.000 0.000 0.228 105 A C 2.172 179.775 177.584 0.032 0.000 1.790 105 A CA 0.276 52.328 52.037 0.026 0.000 1.763 105 A CB -0.346 18.665 19.000 0.019 0.000 0.712 105 A HN 0.663 nan 8.150 nan 0.000 0.657 106 R N 0.486 121.014 120.500 0.047 0.000 2.280 106 R HA -0.036 4.304 4.340 0.000 0.000 0.207 106 R C 0.263 176.589 176.300 0.043 0.000 1.043 106 R CA 1.140 57.278 56.100 0.063 0.000 1.006 106 R CB -0.593 29.772 30.300 0.108 0.000 0.885 106 R HN 0.673 nan 8.270 nan 0.000 0.467 107 E N -1.779 118.434 120.200 0.023 0.000 8.959 107 E HA -0.211 4.139 4.350 0.000 0.000 0.467 107 E C 0.085 176.666 176.600 -0.033 0.000 1.281 107 E CA 1.944 58.343 56.400 -0.002 0.000 2.226 107 E CB -1.045 28.653 29.700 -0.004 0.000 1.018 107 E HN 0.470 nan 8.360 nan 0.000 0.296 108 G N 0.405 109.174 108.800 -0.051 0.000 2.246 108 G HA2 0.237 4.197 3.960 0.000 0.000 0.273 108 G HA3 0.237 4.197 3.960 0.000 0.000 0.273 108 G C 0.653 175.486 174.900 -0.111 0.000 1.055 108 G CA 1.181 46.223 45.100 -0.097 0.000 0.851 108 G HN 1.648 nan 8.290 nan 0.000 0.500 109 G N 0.000 108.766 108.800 -0.056 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925