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 2aq3_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 A N -0.842 121.995 122.820 0.030 0.000 2.079 3 A HA -0.064 4.236 4.320 -0.034 0.000 0.230 3 A C 0.597 178.199 177.584 0.029 0.000 0.537 3 A CA 1.867 53.919 52.037 0.025 0.000 1.134 3 A CB -2.011 17.055 19.000 0.112 0.000 1.423 3 A HN 2.364 nan 8.150 nan 0.000 0.706 4 V N 0.637 120.593 119.914 0.070 0.000 2.624 4 V HA 0.556 4.656 4.120 -0.034 0.000 0.294 4 V C -0.742 175.395 176.094 0.073 0.000 1.077 4 V CA 0.277 62.615 62.300 0.063 0.000 0.905 4 V CB 2.018 33.894 31.823 0.088 0.000 1.025 4 V HN 0.770 nan 8.190 nan 0.000 0.440 5 T N 4.989 119.576 114.554 0.056 0.000 2.912 5 T HA 0.404 4.734 4.350 -0.034 0.000 0.326 5 T C -0.259 174.484 174.700 0.072 0.000 1.080 5 T CA -0.563 61.576 62.100 0.065 0.000 1.000 5 T CB 0.876 69.776 68.868 0.053 0.000 1.008 5 T HN 0.687 nan 8.240 nan 0.000 0.473 6 Q N 1.575 121.427 119.800 0.086 0.000 2.392 6 Q HA 0.537 4.857 4.340 -0.034 0.000 0.262 6 Q C -0.110 175.964 176.000 0.123 0.000 1.003 6 Q CA -0.418 55.464 55.803 0.132 0.000 0.888 6 Q CB 0.726 29.562 28.738 0.164 0.000 1.260 6 Q HN 0.466 nan 8.270 nan 0.000 0.435 7 S N 1.453 117.240 115.700 0.144 0.000 2.547 7 S HA 0.550 5.000 4.470 -0.034 0.000 0.281 7 S C -2.406 172.246 174.600 0.087 0.000 1.118 7 S CA -1.485 56.773 58.200 0.097 0.000 0.947 7 S CB 1.306 64.552 63.200 0.077 0.000 1.053 7 S HN 0.459 nan 8.310 nan 0.000 0.482 8 P HA 0.345 nan 4.420 nan 0.000 0.297 8 P C 0.393 177.727 177.300 0.057 0.000 1.303 8 P CA -0.439 62.689 63.100 0.046 0.000 0.753 8 P CB 0.607 32.325 31.700 0.029 0.000 1.281 9 R N -0.208 120.319 120.500 0.045 0.000 2.127 9 R HA 0.144 4.463 4.340 -0.034 0.000 0.217 9 R C 0.089 176.409 176.300 0.033 0.000 1.074 9 R CA 1.126 57.249 56.100 0.039 0.000 0.991 9 R CB -0.388 29.932 30.300 0.033 0.000 0.895 9 R HN 0.560 nan 8.270 nan 0.000 0.450 10 N N 0.007 118.726 118.700 0.032 0.000 2.331 10 N HA 0.201 4.921 4.740 -0.034 0.000 0.280 10 N C -1.650 173.877 175.510 0.028 0.000 1.155 10 N CA -0.655 52.414 53.050 0.032 0.000 0.822 10 N CB 2.598 41.100 38.487 0.026 0.000 1.619 10 N HN -0.168 nan 8.380 nan 0.000 0.476 11 K N 0.327 120.745 120.400 0.030 0.000 2.570 11 K HA 0.327 4.627 4.320 -0.034 0.000 0.256 11 K C -2.178 174.435 176.600 0.021 0.000 0.939 11 K CA -0.489 55.810 56.287 0.020 0.000 0.833 11 K CB 1.215 33.722 32.500 0.012 0.000 1.318 11 K HN 0.268 nan 8.250 nan 0.000 0.433 12 V N 3.114 123.036 119.914 0.013 0.000 2.472 12 V HA 0.903 5.002 4.120 -0.034 0.000 0.290 12 V C 0.128 176.224 176.094 0.003 0.000 1.037 12 V CA -0.256 62.052 62.300 0.013 0.000 0.908 12 V CB 1.113 32.943 31.823 0.012 0.000 0.985 12 V HN 0.956 nan 8.190 nan 0.000 0.454 13 A N 3.848 126.670 122.820 0.003 0.000 2.344 13 A HA 0.933 5.233 4.320 -0.034 0.000 0.307 13 A C -0.959 176.621 177.584 -0.006 0.000 1.151 13 A CA -0.727 51.305 52.037 -0.008 0.000 0.842 13 A CB 1.965 20.958 19.000 -0.011 0.000 1.350 13 A HN 0.633 nan 8.150 nan 0.000 0.459 14 V N 0.285 120.191 119.914 -0.013 0.000 2.604 14 V HA 0.404 4.504 4.120 -0.034 0.000 0.305 14 V C 0.331 176.416 176.094 -0.016 0.000 1.043 14 V CA -0.334 61.959 62.300 -0.011 0.000 0.888 14 V CB 1.922 33.738 31.823 -0.012 0.000 0.995 14 V HN 1.041 nan 8.190 nan 0.000 0.429 15 T N 4.627 119.173 114.554 -0.012 0.000 2.781 15 T HA 0.200 4.530 4.350 -0.034 0.000 0.270 15 T C 1.263 175.949 174.700 -0.023 0.000 1.022 15 T CA 1.923 64.013 62.100 -0.016 0.000 1.144 15 T CB -0.072 68.790 68.868 -0.011 0.000 1.039 15 T HN 1.650 nan 8.240 nan 0.000 0.494 16 G N 2.765 111.545 108.800 -0.032 0.000 2.267 16 G HA2 -0.284 3.656 3.960 -0.034 0.000 0.257 16 G HA3 -0.284 3.656 3.960 -0.034 0.000 0.257 16 G C 0.144 175.020 174.900 -0.040 0.000 0.998 16 G CA 0.611 45.690 45.100 -0.036 0.000 0.620 16 G HN 0.977 nan 8.290 nan 0.000 0.529 17 E N 0.796 120.973 120.200 -0.039 0.000 2.397 17 E HA 0.516 4.846 4.350 -0.034 0.000 0.254 17 E C 0.013 176.579 176.600 -0.056 0.000 1.231 17 E CA -0.336 56.039 56.400 -0.042 0.000 0.954 17 E CB 0.381 30.060 29.700 -0.036 0.000 1.024 17 E HN 0.196 nan 8.360 nan 0.000 0.481 18 K N 1.562 121.927 120.400 -0.058 0.000 2.339 18 K HA 0.317 4.617 4.320 -0.034 0.000 0.264 18 K C -1.432 175.120 176.600 -0.079 0.000 0.986 18 K CA -0.736 55.507 56.287 -0.073 0.000 0.866 18 K CB 1.736 34.195 32.500 -0.069 0.000 1.103 18 K HN 0.357 nan 8.250 nan 0.000 0.441 19 V N 1.848 121.701 119.914 -0.102 0.000 2.555 19 V HA 0.415 4.514 4.120 -0.034 0.000 0.302 19 V C -0.089 175.914 176.094 -0.152 0.000 1.038 19 V CA -0.817 61.416 62.300 -0.112 0.000 0.887 19 V CB 1.877 33.634 31.823 -0.110 0.000 0.991 19 V HN 0.662 nan 8.190 nan 0.000 0.434 20 T N 5.735 120.200 114.554 -0.147 0.000 2.815 20 T HA 0.651 4.981 4.350 -0.034 0.000 0.289 20 T C -0.424 174.160 174.700 -0.193 0.000 1.000 20 T CA -0.295 61.695 62.100 -0.184 0.000 0.958 20 T CB 0.710 69.498 68.868 -0.134 0.000 0.944 20 T HN 0.445 nan 8.240 nan 0.000 0.442 21 L N 2.029 123.057 121.223 -0.325 0.000 2.343 21 L HA 0.769 5.089 4.340 -0.034 0.000 0.275 21 L C 0.366 177.139 176.870 -0.162 0.000 1.056 21 L CA -0.691 53.977 54.840 -0.287 0.000 0.804 21 L CB 1.224 43.011 42.059 -0.452 0.000 1.203 21 L HN 0.464 nan 8.230 nan 0.000 0.440 22 S N 0.437 116.215 115.700 0.130 0.000 2.557 22 S HA 0.441 4.890 4.470 -0.034 0.000 0.291 22 S C -1.196 173.640 174.600 0.394 0.000 1.116 22 S CA -0.581 57.775 58.200 0.261 0.000 0.992 22 S CB 1.771 65.044 63.200 0.121 0.000 1.028 22 S HN 0.712 nan 8.310 nan 0.000 0.484 23 c N 4.616 123.448 118.600 0.386 0.000 2.319 23 c HA 0.566 5.116 4.570 -0.034 0.000 0.323 23 c C -0.785 173.374 174.090 0.115 0.000 1.277 23 c CA -0.379 56.051 56.329 0.169 0.000 1.517 23 c CB 0.114 42.592 42.510 -0.054 0.000 2.206 23 c HN 0.787 nan 8.230 nan 0.000 0.486 24 Q N 3.801 123.644 119.800 0.072 0.000 2.282 24 Q HA 0.470 4.790 4.340 -0.034 0.000 0.260 24 Q C -0.832 175.176 176.000 0.013 0.000 0.964 24 Q CA -0.100 55.730 55.803 0.045 0.000 0.880 24 Q CB 2.258 31.020 28.738 0.041 0.000 1.286 24 Q HN 0.907 nan 8.270 nan 0.000 0.445 25 Q N -0.996 118.796 119.800 -0.013 0.000 2.394 25 Q HA 0.596 4.916 4.340 -0.034 0.000 0.273 25 Q C -0.035 175.909 176.000 -0.093 0.000 1.089 25 Q CA -0.747 55.021 55.803 -0.059 0.000 0.812 25 Q CB 1.393 30.073 28.738 -0.096 0.000 1.353 25 Q HN 0.497 nan 8.270 nan 0.000 0.438 26 T N -2.207 112.271 114.554 -0.126 0.000 3.001 26 T HA 0.153 4.483 4.350 -0.034 0.000 0.251 26 T C 0.563 175.138 174.700 -0.208 0.000 1.040 26 T CA -0.204 61.821 62.100 -0.125 0.000 0.985 26 T CB -0.072 68.751 68.868 -0.076 0.000 1.011 26 T HN 0.548 nan 8.240 nan 0.000 0.509 27 N N 2.677 121.158 118.700 -0.366 0.000 2.383 27 N HA 0.035 4.755 4.740 -0.034 0.000 0.192 27 N C 0.520 175.693 175.510 -0.561 0.000 1.141 27 N CA 0.001 52.715 53.050 -0.562 0.000 0.851 27 N CB -0.302 37.578 38.487 -1.012 0.000 0.976 27 N HN 0.476 nan 8.380 nan 0.000 0.465 28 N N 1.458 119.947 118.700 -0.352 0.000 2.702 28 N HA -0.221 4.499 4.740 -0.034 0.000 0.255 28 N C -1.071 174.310 175.510 -0.216 0.000 0.983 28 N CA 0.595 53.508 53.050 -0.229 0.000 0.768 28 N CB -0.864 37.541 38.487 -0.136 0.000 0.918 28 N HN 0.530 nan 8.380 nan 0.000 0.540 29 H N -1.226 117.791 119.070 -0.089 0.000 2.649 29 H HA 0.435 4.971 4.556 -0.034 0.000 0.337 29 H C 0.913 176.207 175.328 -0.057 0.000 1.282 29 H CA -0.878 55.130 56.048 -0.066 0.000 1.333 29 H CB 0.400 30.129 29.762 -0.055 0.000 1.787 29 H HN -0.058 nan 8.280 nan 0.000 0.632 30 N N -0.504 118.280 118.700 0.139 0.000 2.387 30 N HA -0.010 4.710 4.740 -0.034 0.000 0.176 30 N C -0.425 175.088 175.510 0.005 0.000 1.022 30 N CA 0.326 53.406 53.050 0.050 0.000 0.883 30 N CB 0.079 38.600 38.487 0.057 0.000 1.019 30 N HN 0.520 nan 8.380 nan 0.000 0.435 31 N N 0.875 119.587 118.700 0.021 0.000 2.444 31 N HA 0.274 4.993 4.740 -0.034 0.000 0.271 31 N C -0.562 174.798 175.510 -0.250 0.000 1.069 31 N CA 0.152 53.118 53.050 -0.140 0.000 0.965 31 N CB 1.103 39.610 38.487 0.033 0.000 1.092 31 N HN -0.022 nan 8.380 nan 0.000 0.476 32 M N 2.364 121.620 119.600 -0.572 0.000 2.518 32 M HA 0.408 4.868 4.480 -0.034 0.000 0.300 32 M C -1.595 174.196 176.300 -0.847 0.000 1.175 32 M CA -0.702 54.307 55.300 -0.485 0.000 0.890 32 M CB 2.069 34.433 32.600 -0.393 0.000 1.710 32 M HN 0.407 nan 8.290 nan 0.000 0.453 33 Y N -0.385 119.815 120.300 -0.167 0.000 2.477 33 Y HA 0.512 5.039 4.550 -0.038 0.000 0.347 33 Y C -1.403 174.476 175.900 -0.034 0.000 0.981 33 Y CA -0.666 57.369 58.100 -0.107 0.000 1.033 33 Y CB 1.649 39.960 38.460 -0.248 0.000 1.245 33 Y HN 0.623 nan 8.280 nan 0.000 0.455 34 W N 2.661 124.062 121.300 0.168 0.000 2.600 34 W HA 0.625 5.260 4.660 -0.041 0.000 0.325 34 W C -1.492 174.998 176.519 -0.047 0.000 1.034 34 W CA -0.702 56.715 57.345 0.119 0.000 1.226 34 W CB 1.240 30.751 29.460 0.086 0.000 1.379 34 W HN 0.385 nan 8.180 nan 0.000 0.466 35 Y N 1.786 122.433 120.300 0.578 0.000 2.485 35 Y HA 0.542 5.065 4.550 -0.044 0.000 0.345 35 Y C 0.077 176.259 175.900 0.470 0.000 0.998 35 Y CA -1.458 56.899 58.100 0.428 0.000 1.059 35 Y CB 2.101 40.809 38.460 0.412 0.000 1.234 35 Y HN 0.219 nan 8.280 nan 0.000 0.461 36 R N 2.211 122.977 120.500 0.443 0.000 2.387 36 R HA 0.267 4.587 4.340 -0.034 0.000 0.314 36 R C -0.930 175.476 176.300 0.176 0.000 0.958 36 R CA -0.753 55.481 56.100 0.223 0.000 0.846 36 R CB 1.146 31.501 30.300 0.091 0.000 1.147 36 R HN 0.805 nan 8.270 nan 0.000 0.447 37 Q N 3.689 123.567 119.800 0.130 0.000 2.369 37 Q HA 0.068 4.388 4.340 -0.034 0.000 0.247 37 Q C -1.149 174.883 176.000 0.054 0.000 1.083 37 Q CA -0.234 55.638 55.803 0.115 0.000 0.905 37 Q CB 0.667 29.524 28.738 0.198 0.000 1.305 37 Q HN 0.436 nan 8.270 nan 0.000 0.465 38 D N 3.864 124.315 120.400 0.085 0.000 2.479 38 D HA 0.101 4.721 4.640 -0.034 0.000 0.218 38 D C -0.555 175.775 176.300 0.050 0.000 1.131 38 D CA -0.078 53.987 54.000 0.109 0.000 0.916 38 D CB 1.026 41.988 40.800 0.271 0.000 1.022 38 D HN 0.449 nan 8.370 nan 0.000 0.515 39 T N 1.329 115.884 114.554 0.002 0.000 2.656 39 T HA 0.250 4.580 4.350 -0.034 0.000 0.258 39 T C 1.504 176.120 174.700 -0.139 0.000 1.020 39 T CA 1.190 63.261 62.100 -0.048 0.000 1.191 39 T CB 0.344 69.190 68.868 -0.036 0.000 1.004 39 T HN 0.684 nan 8.240 nan 0.000 0.498 40 G N 3.077 111.757 108.800 -0.199 0.000 2.313 40 G HA2 -0.214 3.725 3.960 -0.034 0.000 0.215 40 G HA3 -0.214 3.725 3.960 -0.034 0.000 0.215 40 G C 0.302 174.857 174.900 -0.574 0.000 1.023 40 G CA 0.110 44.948 45.100 -0.438 0.000 0.626 40 G HN 0.931 nan 8.290 nan 0.000 0.503 41 H N -0.181 118.890 119.070 0.001 0.000 2.985 41 H HA 0.466 5.044 4.556 0.037 0.000 0.246 41 H C 1.448 176.775 175.328 -0.002 0.000 1.181 41 H CA 0.021 56.071 56.048 0.004 0.000 0.972 41 H CB 0.259 30.031 29.762 0.016 0.000 2.016 41 H HN 1.624 nan 8.280 nan 0.000 0.672 42 G N 2.074 110.907 108.800 0.054 0.000 2.566 42 G HA2 -0.312 3.627 3.960 -0.034 0.000 0.280 42 G HA3 -0.312 3.627 3.960 -0.034 0.000 0.280 42 G C -0.286 174.624 174.900 0.017 0.000 1.225 42 G CA -0.235 44.865 45.100 -0.001 0.000 0.966 42 G HN 0.219 nan 8.290 nan 0.000 0.560 43 L N 2.246 123.448 121.223 -0.035 0.000 2.361 43 L HA 0.345 4.665 4.340 -0.034 0.000 0.278 43 L C 1.312 178.286 176.870 0.173 0.000 1.113 43 L CA 0.030 54.883 54.840 0.021 0.000 0.849 43 L CB 0.576 42.512 42.059 -0.204 0.000 1.155 43 L HN 0.714 nan 8.230 nan 0.000 0.452 44 R N 3.416 124.068 120.500 0.253 0.000 2.604 44 R HA 0.547 4.867 4.340 -0.034 0.000 0.287 44 R C -0.893 175.608 176.300 0.335 0.000 0.970 44 R CA -1.099 55.159 56.100 0.262 0.000 0.946 44 R CB 1.602 31.982 30.300 0.133 0.000 1.127 44 R HN 0.244 nan 8.270 nan 0.000 0.473 45 L N 3.868 125.219 121.223 0.214 0.000 2.261 45 L HA 0.208 4.528 4.340 -0.034 0.000 0.289 45 L C 1.143 178.011 176.870 -0.004 0.000 1.059 45 L CA -0.233 54.632 54.840 0.041 0.000 0.816 45 L CB 0.761 42.818 42.059 -0.003 0.000 1.191 45 L HN 0.757 nan 8.230 nan 0.000 0.431 46 I N 2.828 123.360 120.570 -0.063 0.000 2.141 46 I HA -0.006 4.144 4.170 -0.034 0.000 0.236 46 I C 0.409 176.298 176.117 -0.381 0.000 1.071 46 I CA 0.667 61.821 61.300 -0.244 0.000 1.345 46 I CB -0.454 37.292 38.000 -0.423 0.000 1.066 46 I HN 0.494 nan 8.210 nan 0.000 0.406 47 H N -1.113 118.018 119.070 0.102 0.000 2.981 47 H HA 0.490 5.035 4.556 -0.019 0.000 0.327 47 H C -1.644 173.858 175.328 0.290 0.000 1.342 47 H CA -0.588 55.550 56.048 0.150 0.000 1.123 47 H CB 2.277 32.109 29.762 0.117 0.000 1.851 47 H HN 0.199 nan 8.280 nan 0.000 0.531 48 Y N -1.059 119.359 120.300 0.197 0.000 2.705 48 Y HA 0.616 5.141 4.550 -0.041 0.000 0.332 48 Y C -1.079 174.584 175.900 -0.394 0.000 1.221 48 Y CA -0.940 57.048 58.100 -0.187 0.000 1.059 48 Y CB 1.785 40.098 38.460 -0.246 0.000 1.298 48 Y HN 0.553 nan 8.280 nan 0.000 0.459 49 S N 0.463 115.745 115.700 -0.697 0.000 2.592 49 S HA 0.346 4.796 4.470 -0.034 0.000 0.275 49 S C -1.705 172.601 174.600 -0.490 0.000 1.169 49 S CA -0.678 57.129 58.200 -0.656 0.000 0.958 49 S CB 0.530 63.245 63.200 -0.809 0.000 1.095 49 S HN 0.659 nan 8.310 nan 0.000 0.471 50 Y N 3.448 123.643 120.300 -0.176 0.000 2.471 50 Y HA 0.496 5.027 4.550 -0.031 0.000 0.321 50 Y C 1.569 177.411 175.900 -0.097 0.000 1.195 50 Y CA 0.434 58.471 58.100 -0.105 0.000 1.272 50 Y CB -0.215 38.227 38.460 -0.030 0.000 1.097 50 Y HN 1.172 nan 8.280 nan 0.000 0.507 51 G N -1.059 107.748 108.800 0.012 0.000 2.347 51 G HA2 0.308 4.248 3.960 -0.034 0.000 0.477 51 G HA3 0.308 4.248 3.960 -0.034 0.000 0.477 51 G C -1.083 173.805 174.900 -0.020 0.000 1.349 51 G CA -0.826 44.275 45.100 0.000 0.000 1.000 51 G HN 0.322 nan 8.290 nan 0.000 0.605 52 A N -0.353 122.464 122.820 -0.005 0.000 2.546 52 A HA 0.605 4.905 4.320 -0.034 0.000 0.243 52 A C 1.957 179.546 177.584 0.009 0.000 1.063 52 A CA 2.016 54.057 52.037 0.007 0.000 0.757 52 A CB -0.278 18.728 19.000 0.010 0.000 0.991 52 A HN 2.899 nan 8.150 nan 0.000 0.503 53 G N 1.388 110.198 108.800 0.016 0.000 2.187 53 G HA2 -0.191 3.749 3.960 -0.034 0.000 0.261 53 G HA3 -0.191 3.749 3.960 -0.034 0.000 0.261 53 G C 0.467 175.369 174.900 0.003 0.000 1.000 53 G CA 0.909 46.015 45.100 0.011 0.000 0.718 53 G HN 1.911 nan 8.290 nan 0.000 0.519 54 S N 0.463 116.159 115.700 -0.007 0.000 2.438 54 S HA 0.664 5.114 4.470 -0.034 0.000 0.316 54 S C 0.478 175.040 174.600 -0.063 0.000 1.084 54 S CA 0.474 58.656 58.200 -0.031 0.000 1.107 54 S CB 0.843 64.038 63.200 -0.009 0.000 0.981 54 S HN 0.904 nan 8.310 nan 0.000 0.466 55 T N 3.451 117.979 114.554 -0.044 0.000 2.817 55 T HA 0.525 4.854 4.350 -0.034 0.000 0.293 55 T C -0.532 174.054 174.700 -0.190 0.000 0.964 55 T CA -0.832 61.228 62.100 -0.067 0.000 1.085 55 T CB 0.885 69.714 68.868 -0.064 0.000 0.921 55 T HN 0.579 nan 8.240 nan 0.000 0.502 56 E N 2.040 121.992 120.200 -0.414 0.000 2.227 56 E HA 0.299 4.629 4.350 -0.034 0.000 0.268 56 E C 0.016 176.440 176.600 -0.293 0.000 0.907 56 E CA -1.003 55.076 56.400 -0.536 0.000 0.786 56 E CB 1.933 30.963 29.700 -1.116 0.000 1.191 56 E HN 0.698 nan 8.360 nan 0.000 0.411 57 K N 0.252 120.623 120.400 -0.049 0.000 2.286 57 K HA 0.454 4.754 4.320 -0.034 0.000 0.256 57 K C 0.550 177.194 176.600 0.074 0.000 0.999 57 K CA -0.362 55.930 56.287 0.009 0.000 0.908 57 K CB 0.374 32.884 32.500 0.016 0.000 0.981 57 K HN 0.554 nan 8.250 nan 0.000 0.500 58 G N 0.280 109.077 108.800 -0.005 0.000 3.264 58 G HA2 0.089 4.029 3.960 -0.034 0.000 0.168 58 G HA3 0.089 4.029 3.960 -0.034 0.000 0.168 58 G C -0.206 174.717 174.900 0.038 0.000 1.145 58 G CA -0.308 44.857 45.100 0.109 0.000 0.855 58 G HN 0.596 nan 8.290 nan 0.000 0.629 59 D N 0.433 120.854 120.400 0.036 0.000 2.077 59 D HA -0.086 4.534 4.640 -0.034 0.000 0.197 59 D C 1.627 177.930 176.300 0.004 0.000 0.983 59 D CA 1.159 55.173 54.000 0.024 0.000 0.841 59 D CB -0.409 40.406 40.800 0.025 0.000 0.992 59 D HN 0.377 nan 8.370 nan 0.000 0.450 60 I N -1.084 119.487 120.570 0.001 0.000 2.191 60 I HA 0.226 4.376 4.170 -0.034 0.000 0.289 60 I C -2.161 173.960 176.117 0.007 0.000 1.141 60 I CA -1.347 59.962 61.300 0.015 0.000 1.430 60 I CB 1.008 39.037 38.000 0.048 0.000 1.497 60 I HN -0.182 nan 8.210 nan 0.000 0.636 61 P HA 0.096 nan 4.420 nan 0.000 0.252 61 P C -0.239 177.190 177.300 0.215 0.000 1.211 61 P CA 0.227 63.256 63.100 -0.118 0.000 0.824 61 P CB 0.277 31.815 31.700 -0.271 0.000 1.077 62 D N 1.495 122.006 120.400 0.185 0.000 2.488 62 D HA 0.276 4.896 4.640 -0.034 0.000 0.238 62 D C 1.200 177.561 176.300 0.102 0.000 1.138 62 D CA 1.621 55.703 54.000 0.136 0.000 0.873 62 D CB 0.371 41.219 40.800 0.080 0.000 1.183 62 D HN 0.200 nan 8.370 nan 0.000 0.458 66 K N 0.853 121.314 120.400 0.103 0.000 2.469 66 K HA 1.047 5.347 4.320 -0.034 0.000 0.268 66 K C -1.531 174.850 176.600 -0.365 0.000 1.027 66 K CA -1.297 54.848 56.287 -0.237 0.000 0.893 66 K CB 3.036 35.435 32.500 -0.168 0.000 1.460 66 K HN 0.847 nan 8.250 nan 0.000 0.449 67 A N 0.205 122.748 122.820 -0.462 0.000 2.602 67 A HA 0.748 5.048 4.320 -0.034 0.000 0.290 67 A C -1.489 175.955 177.584 -0.233 0.000 1.114 67 A CA -0.457 51.351 52.037 -0.382 0.000 0.683 67 A CB 1.691 20.417 19.000 -0.456 0.000 1.281 67 A HN 0.918 nan 8.150 nan 0.000 0.416 68 S N -0.188 115.405 115.700 -0.179 0.000 2.540 68 S HA 0.687 5.137 4.470 -0.034 0.000 0.275 68 S C -0.840 173.836 174.600 0.126 0.000 1.123 68 S CA -0.620 57.564 58.200 -0.026 0.000 0.907 68 S CB 1.728 64.901 63.200 -0.046 0.000 1.081 68 S HN 0.852 nan 8.310 nan 0.000 0.476 69 R N 2.930 123.566 120.500 0.226 0.000 2.522 69 R HA 0.422 4.741 4.340 -0.034 0.000 0.290 69 R C -1.962 174.401 176.300 0.105 0.000 1.216 69 R CA -2.165 54.074 56.100 0.233 0.000 1.250 69 R CB 0.191 30.598 30.300 0.178 0.000 1.143 69 R HN 0.503 nan 8.270 nan 0.000 0.553 70 P HA -0.164 nan 4.420 nan 0.000 0.216 70 P C -0.435 176.889 177.300 0.040 0.000 1.153 70 P CA 1.147 64.276 63.100 0.048 0.000 0.858 70 P CB 0.312 32.039 31.700 0.045 0.000 0.789 71 S N -4.550 111.179 115.700 0.049 0.000 2.588 71 S HA 0.297 4.747 4.470 -0.034 0.000 0.269 71 S C 0.568 175.182 174.600 0.024 0.000 1.157 71 S CA -0.770 57.447 58.200 0.029 0.000 0.824 71 S CB 1.414 64.627 63.200 0.022 0.000 1.126 71 S HN -0.229 nan 8.310 nan 0.000 0.464 72 Q N 0.813 120.616 119.800 0.004 0.000 2.142 72 Q HA -0.226 4.093 4.340 -0.034 0.000 0.213 72 Q C 1.453 177.445 176.000 -0.013 0.000 1.004 72 Q CA 2.834 58.630 55.803 -0.012 0.000 0.883 72 Q CB -0.497 28.227 28.738 -0.023 0.000 0.939 72 Q HN 0.826 nan 8.270 nan 0.000 0.413 73 E N -0.378 119.820 120.200 -0.003 0.000 2.076 73 E HA -0.023 4.307 4.350 -0.034 0.000 0.190 73 E C 0.265 176.887 176.600 0.037 0.000 0.979 73 E CA 0.674 57.074 56.400 -0.001 0.000 0.807 73 E CB 0.050 29.750 29.700 -0.001 0.000 0.761 73 E HN 0.389 nan 8.360 nan 0.000 0.454 74 Q N -0.236 119.604 119.800 0.066 0.000 2.282 74 Q HA 0.404 4.723 4.340 -0.034 0.000 0.260 74 Q C -1.547 174.583 176.000 0.216 0.000 0.964 74 Q CA -0.614 55.259 55.803 0.116 0.000 0.880 74 Q CB 0.766 29.559 28.738 0.091 0.000 1.286 74 Q HN 0.078 nan 8.270 nan 0.000 0.445 75 F N 3.429 123.432 119.950 0.089 0.000 2.539 75 F HA 0.561 5.065 4.527 -0.038 0.000 0.328 75 F C -1.372 174.643 175.800 0.358 0.000 1.148 75 F CA -0.519 57.569 58.000 0.147 0.000 0.940 75 F CB 1.525 40.573 39.000 0.080 0.000 1.194 75 F HN 0.583 nan 8.300 nan 0.000 0.438 76 S N 5.973 121.663 115.700 -0.017 0.000 2.568 76 S HA 0.819 5.268 4.470 -0.034 0.000 0.293 76 S C -1.354 172.936 174.600 -0.517 0.000 1.089 76 S CA -0.854 57.300 58.200 -0.078 0.000 0.945 76 S CB 2.251 65.433 63.200 -0.031 0.000 1.077 76 S HN 0.827 nan 8.310 nan 0.000 0.485 77 L N 1.413 122.121 121.223 -0.859 0.000 2.344 77 L HA 0.794 5.114 4.340 -0.034 0.000 0.272 77 L C -1.457 175.070 176.870 -0.572 0.000 1.035 77 L CA -0.671 53.615 54.840 -0.924 0.000 0.807 77 L CB 1.104 42.234 42.059 -1.550 0.000 1.237 77 L HN 0.828 nan 8.230 nan 0.000 0.442 78 I N 4.485 124.843 120.570 -0.354 0.000 2.563 78 I HA 0.243 4.393 4.170 -0.034 0.000 0.285 78 I C -1.421 174.625 176.117 -0.118 0.000 1.123 78 I CA -0.263 60.903 61.300 -0.223 0.000 1.059 78 I CB 1.746 39.636 38.000 -0.184 0.000 1.229 78 I HN 0.323 nan 8.210 nan 0.000 0.442 79 L N 6.561 127.699 121.223 -0.142 0.000 2.268 79 L HA 0.320 4.639 4.340 -0.034 0.000 0.289 79 L C 1.287 178.063 176.870 -0.157 0.000 1.064 79 L CA 0.244 54.977 54.840 -0.179 0.000 0.824 79 L CB 0.246 42.180 42.059 -0.209 0.000 1.202 79 L HN 0.534 nan 8.230 nan 0.000 0.433 80 E N 1.113 121.221 120.200 -0.153 0.000 2.516 80 E HA -0.015 4.314 4.350 -0.034 0.000 0.199 80 E C 0.207 176.745 176.600 -0.103 0.000 1.069 80 E CA 0.463 56.796 56.400 -0.112 0.000 0.876 80 E CB 0.180 29.821 29.700 -0.098 0.000 0.843 80 E HN 0.516 nan 8.360 nan 0.000 0.530 81 S N -0.225 115.405 115.700 -0.117 0.000 3.967 81 S HA 0.155 4.605 4.470 -0.034 0.000 0.099 81 S C -0.647 173.892 174.600 -0.102 0.000 0.849 81 S CA -0.135 58.008 58.200 -0.094 0.000 0.813 81 S CB -0.876 62.278 63.200 -0.077 0.000 1.137 81 S HN 0.244 nan 8.310 nan 0.000 0.698 82 A N 2.919 125.683 122.820 -0.092 0.000 2.565 82 A HA 0.567 4.867 4.320 -0.034 0.000 0.237 82 A C 0.882 178.433 177.584 -0.054 0.000 1.053 82 A CA 0.985 52.975 52.037 -0.078 0.000 0.755 82 A CB -0.120 18.848 19.000 -0.053 0.000 0.980 82 A HN 1.729 nan 8.150 nan 0.000 0.506 83 T N -0.296 114.233 114.554 -0.041 0.000 2.883 83 T HA 0.687 5.017 4.350 -0.034 0.000 0.296 83 T C -2.150 172.551 174.700 0.001 0.000 1.117 83 T CA -1.245 60.841 62.100 -0.023 0.000 1.006 83 T CB 1.956 70.806 68.868 -0.031 0.000 1.191 83 T HN 0.316 nan 8.240 nan 0.000 0.508 84 P HA -0.169 nan 4.420 nan 0.000 0.217 84 P C 1.677 178.996 177.300 0.031 0.000 1.148 84 P CA 1.545 64.656 63.100 0.019 0.000 0.828 84 P CB -0.282 31.426 31.700 0.014 0.000 0.783 85 S N 0.523 116.238 115.700 0.025 0.000 2.465 85 S HA -0.188 4.262 4.470 -0.034 0.000 0.241 85 S C 1.668 176.308 174.600 0.068 0.000 1.000 85 S CA 0.803 59.027 58.200 0.039 0.000 0.964 85 S CB -1.231 61.986 63.200 0.030 0.000 0.763 85 S HN 0.427 nan 8.310 nan 0.000 0.512 86 Q N 1.120 120.966 119.800 0.076 0.000 2.222 86 Q HA 0.169 4.488 4.340 -0.034 0.000 0.206 86 Q C -0.582 175.554 176.000 0.227 0.000 0.877 86 Q CA -0.043 55.865 55.803 0.174 0.000 0.958 86 Q CB -0.505 28.329 28.738 0.160 0.000 1.075 86 Q HN 0.302 nan 8.270 nan 0.000 0.483 87 T N 1.293 115.922 114.554 0.125 0.000 2.779 87 T HA 0.380 4.710 4.350 -0.034 0.000 0.296 87 T C -0.148 174.569 174.700 0.029 0.000 0.938 87 T CA 0.040 62.203 62.100 0.104 0.000 1.119 87 T CB 0.988 69.895 68.868 0.065 0.000 0.891 87 T HN 0.121 nan 8.240 nan 0.000 0.526 88 S N 1.037 116.718 115.700 -0.032 0.000 2.655 88 S HA 0.451 4.901 4.470 -0.034 0.000 0.266 88 S C -0.822 173.669 174.600 -0.182 0.000 1.149 88 S CA -0.941 57.136 58.200 -0.204 0.000 0.818 88 S CB 0.958 63.839 63.200 -0.531 0.000 1.130 88 S HN 0.550 nan 8.310 nan 0.000 0.476 89 V N 1.652 121.470 119.914 -0.162 0.000 2.509 89 V HA 0.524 4.624 4.120 -0.034 0.000 0.284 89 V C -1.350 174.638 176.094 -0.177 0.000 1.047 89 V CA -0.215 62.026 62.300 -0.099 0.000 0.952 89 V CB 0.116 31.918 31.823 -0.036 0.000 0.988 89 V HN 0.773 nan 8.190 nan 0.000 0.469 90 Y N 3.180 123.503 120.300 0.039 0.000 2.393 90 Y HA 0.704 5.232 4.550 -0.037 0.000 0.341 90 Y C -0.485 175.523 175.900 0.180 0.000 0.988 90 Y CA -0.561 57.673 58.100 0.223 0.000 1.078 90 Y CB 2.070 40.658 38.460 0.212 0.000 1.203 90 Y HN 0.523 nan 8.280 nan 0.000 0.453 91 F N 2.210 122.531 119.950 0.617 0.000 2.520 91 F HA 0.542 5.047 4.527 -0.037 0.000 0.322 91 F C -0.139 175.913 175.800 0.421 0.000 1.103 91 F CA -1.057 57.226 58.000 0.472 0.000 0.926 91 F CB 1.335 40.569 39.000 0.390 0.000 1.154 91 F HN 0.562 nan 8.300 nan 0.000 0.453 92 c N 2.429 121.094 118.600 0.108 0.000 2.391 92 c HA 0.998 5.548 4.570 -0.034 0.000 0.339 92 c C -0.224 173.868 174.090 0.004 0.000 1.205 92 c CA -0.175 55.877 56.329 -0.462 0.000 1.937 92 c CB 0.216 41.861 42.510 -1.441 0.000 2.341 92 c HN 1.070 nan 8.230 nan 0.000 0.516 93 A N 2.696 125.484 122.820 -0.053 0.000 2.552 93 A HA 0.961 5.261 4.320 -0.034 0.000 0.288 93 A C -0.379 177.207 177.584 0.004 0.000 1.193 93 A CA 0.073 52.023 52.037 -0.145 0.000 0.713 93 A CB 1.270 19.853 19.000 -0.694 0.000 1.305 93 A HN 2.204 nan 8.150 nan 0.000 0.424 94 S N -0.865 114.881 115.700 0.077 0.000 2.542 94 S HA 0.867 5.317 4.470 -0.034 0.000 0.293 94 S C -0.257 174.519 174.600 0.294 0.000 1.089 94 S CA 0.027 58.343 58.200 0.193 0.000 0.961 94 S CB 1.663 64.980 63.200 0.195 0.000 1.062 94 S HN 2.186 nan 8.310 nan 0.000 0.483 95 G N -0.297 108.660 108.800 0.261 0.000 2.659 95 G HA2 0.673 4.612 3.960 -0.034 0.000 0.296 95 G HA3 0.673 4.612 3.960 -0.034 0.000 0.296 95 G C -0.611 174.135 174.900 -0.256 0.000 1.369 95 G CA -0.642 44.490 45.100 0.054 0.000 0.937 95 G HN 1.156 nan 8.290 nan 0.000 0.485 96 G N -0.449 108.153 108.800 -0.329 0.000 2.660 96 G HA2 0.726 4.666 3.960 -0.034 0.000 0.305 96 G HA3 0.726 4.666 3.960 -0.034 0.000 0.305 96 G C 0.599 175.465 174.900 -0.057 0.000 1.329 96 G CA 0.491 45.461 45.100 -0.216 0.000 1.000 96 G HN 1.967 nan 8.290 nan 0.000 0.514 97 G N 1.719 110.508 108.800 -0.019 0.000 2.496 97 G HA2 0.086 4.026 3.960 -0.034 0.000 0.243 97 G HA3 0.086 4.026 3.960 -0.034 0.000 0.243 97 G C 1.328 176.217 174.900 -0.019 0.000 1.176 97 G CA 0.354 45.447 45.100 -0.011 0.000 0.940 97 G HN 1.564 nan 8.290 nan 0.000 0.573 98 G N -0.251 108.533 108.800 -0.027 0.000 2.430 98 G HA2 0.332 4.272 3.960 -0.034 0.000 0.216 98 G HA3 0.332 4.272 3.960 -0.034 0.000 0.216 98 G C 0.967 175.826 174.900 -0.068 0.000 1.146 98 G CA 1.825 46.899 45.100 -0.043 0.000 0.793 98 G HN 1.500 nan 8.290 nan 0.000 0.537 99 T N 2.161 116.673 114.554 -0.070 0.000 2.769 99 T HA 0.423 4.752 4.350 -0.034 0.000 0.293 99 T C 0.159 174.771 174.700 -0.147 0.000 0.931 99 T CA -0.172 61.842 62.100 -0.144 0.000 1.139 99 T CB 1.373 70.140 68.868 -0.168 0.000 0.881 99 T HN -0.032 nan 8.240 nan 0.000 0.532 100 L N 4.016 125.121 121.223 -0.197 0.000 2.331 100 L HA 0.421 4.741 4.340 -0.034 0.000 0.278 100 L C -0.294 176.404 176.870 -0.287 0.000 1.106 100 L CA -0.608 54.095 54.840 -0.229 0.000 0.824 100 L CB 0.319 42.181 42.059 -0.328 0.000 1.142 100 L HN 0.663 nan 8.230 nan 0.000 0.443 109 G N -0.162 108.888 108.800 0.417 0.000 2.471 109 G HA2 0.554 4.494 3.960 -0.034 0.000 0.332 109 G HA3 0.554 4.494 3.960 -0.034 0.000 0.332 109 G C 0.415 175.508 174.900 0.322 0.000 1.176 109 G CA -0.294 44.972 45.100 0.278 0.000 0.949 109 G HN 1.070 nan 8.290 nan 0.000 0.488 110 A N -0.448 122.493 122.820 0.202 0.000 2.298 110 A HA 0.407 4.707 4.320 -0.034 0.000 0.215 110 A C 1.655 179.294 177.584 0.092 0.000 1.193 110 A CA 1.823 53.958 52.037 0.163 0.000 0.697 110 A CB -1.101 17.959 19.000 0.101 0.000 0.774 110 A HN 2.672 nan 8.150 nan 0.000 0.492 111 G N -3.364 105.395 108.800 -0.068 0.000 2.730 111 G HA2 0.163 4.103 3.960 -0.034 0.000 0.686 111 G HA3 0.163 4.103 3.960 -0.034 0.000 0.686 111 G C -0.443 174.361 174.900 -0.160 0.000 1.343 111 G CA -0.341 44.490 45.100 -0.448 0.000 0.826 111 G HN 1.010 nan 8.290 nan 0.000 0.582 112 T N 0.968 115.425 114.554 -0.163 0.000 3.313 112 T HA 0.392 4.721 4.350 -0.034 0.000 0.333 112 T C 0.252 174.992 174.700 0.066 0.000 0.904 112 T CA -0.742 61.375 62.100 0.028 0.000 1.079 112 T CB 1.043 70.000 68.868 0.149 0.000 1.017 112 T HN 0.748 nan 8.240 nan 0.000 0.471 113 R N 2.409 122.928 120.500 0.032 0.000 2.457 113 R HA 0.251 4.571 4.340 -0.034 0.000 0.335 113 R C -0.474 175.885 176.300 0.099 0.000 1.003 113 R CA -0.205 55.929 56.100 0.057 0.000 1.003 113 R CB -0.037 30.282 30.300 0.032 0.000 0.950 113 R HN 0.430 nan 8.270 nan 0.000 0.428 114 L N 3.454 124.775 121.223 0.163 0.000 2.280 114 L HA 0.323 4.643 4.340 -0.034 0.000 0.287 114 L C -0.658 176.285 176.870 0.122 0.000 1.023 114 L CA 0.199 55.139 54.840 0.166 0.000 0.819 114 L CB 1.811 44.046 42.059 0.294 0.000 1.212 114 L HN 0.445 nan 8.230 nan 0.000 0.420 115 S N 4.305 120.051 115.700 0.075 0.000 2.437 115 S HA 0.736 5.186 4.470 -0.034 0.000 0.305 115 S C -0.948 173.677 174.600 0.043 0.000 1.109 115 S CA -0.537 57.695 58.200 0.054 0.000 1.099 115 S CB 1.119 64.342 63.200 0.037 0.000 1.004 115 S HN 0.446 nan 8.310 nan 0.000 0.475 116 V N 7.142 127.080 119.914 0.040 0.000 2.357 116 V HA 0.394 4.494 4.120 -0.034 0.000 0.281 116 V C -0.047 176.057 176.094 0.018 0.000 1.015 116 V CA -0.570 61.746 62.300 0.027 0.000 0.827 116 V CB 0.891 32.734 31.823 0.033 0.000 1.018 116 V HN 0.849 nan 8.190 nan 0.000 0.432 117 L N 0.000 121.229 121.223 0.010 0.000 2.949 117 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 117 L CA 0.000 54.844 54.840 0.007 0.000 0.813 117 L CB 0.000 42.062 42.059 0.005 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502