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 2cd0_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFLLTQPHSX VSESPGKTVT IScTRSSIAN NYVHWYQQRP GSSPTTVIFE DATA SEQUENCE DDHRPSGVPD RFSGSTSSNS ASLTISGLKT EDEADYYcQS YDHNNQVFGG DATA SEQUENCE GTKLTVLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.555 175.510 0.076 0.000 1.280 1 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 1 N CB 0.000 38.383 38.487 -0.173 0.000 1.341 2 F N -0.548 119.403 119.950 0.001 0.000 2.629 2 F HA 0.890 5.415 4.527 -0.004 0.000 0.316 2 F C -1.082 174.715 175.800 -0.004 0.000 1.081 2 F CA -0.861 57.141 58.000 0.003 0.000 0.954 2 F CB 0.471 39.475 39.000 0.007 0.000 1.337 2 F HN 0.365 nan 8.300 nan 0.000 0.474 3 L N 1.683 123.087 121.223 0.301 0.000 2.370 3 L HA 0.907 5.245 4.340 -0.004 0.000 0.266 3 L C -1.484 175.524 176.870 0.230 0.000 1.002 3 L CA -1.291 53.659 54.840 0.182 0.000 0.818 3 L CB 1.786 43.900 42.059 0.091 0.000 1.325 3 L HN 0.879 nan 8.230 nan 0.000 0.418 4 L N 1.706 123.028 121.223 0.165 0.000 2.319 4 L HA 0.653 4.990 4.340 -0.004 0.000 0.281 4 L C -0.003 176.907 176.870 0.067 0.000 1.005 4 L CA -0.621 54.285 54.840 0.109 0.000 0.828 4 L CB 1.798 43.909 42.059 0.087 0.000 1.227 4 L HN 0.780 nan 8.230 nan 0.000 0.415 5 T N 2.861 117.443 114.554 0.046 0.000 2.771 5 T HA 0.483 4.831 4.350 -0.004 0.000 0.281 5 T C -0.375 174.333 174.700 0.013 0.000 0.982 5 T CA -0.572 61.541 62.100 0.022 0.000 0.978 5 T CB 1.353 70.226 68.868 0.009 0.000 0.930 5 T HN 0.495 nan 8.240 nan 0.000 0.447 6 Q N 2.499 122.297 119.800 -0.005 0.000 2.399 6 Q HA 0.499 4.836 4.340 -0.004 0.000 0.276 6 Q C -2.677 173.276 176.000 -0.079 0.000 1.098 6 Q CA -2.449 53.358 55.803 0.006 0.000 0.827 6 Q CB 1.236 30.004 28.738 0.050 0.000 1.386 6 Q HN 0.340 nan 8.270 nan 0.000 0.443 7 P HA 0.036 nan 4.420 nan 0.000 0.271 7 P C 0.016 177.259 177.300 -0.095 0.000 1.218 7 P CA -0.202 62.833 63.100 -0.107 0.000 0.780 7 P CB 0.563 32.246 31.700 -0.028 0.000 0.901 8 H N -0.304 118.779 119.070 0.022 0.000 2.456 8 H HA -0.005 4.548 4.556 -0.005 0.000 0.296 8 H C 0.901 176.235 175.328 0.010 0.000 1.079 8 H CA 1.410 57.467 56.048 0.015 0.000 1.322 8 H CB 0.088 29.860 29.762 0.016 0.000 1.388 8 H HN 0.523 nan 8.280 nan 0.000 0.538 12 S N 3.308 119.003 115.700 -0.008 0.000 2.550 12 S HA 0.978 5.446 4.470 -0.004 0.000 0.270 12 S C -1.177 173.411 174.600 -0.021 0.000 1.145 12 S CA -0.467 57.730 58.200 -0.007 0.000 0.852 12 S CB 2.345 65.547 63.200 0.003 0.000 1.119 12 S HN 1.529 nan 8.310 nan 0.000 0.465 13 E N 0.031 120.218 120.200 -0.022 0.000 2.422 13 E HA 0.604 4.952 4.350 -0.004 0.000 0.280 13 E C -1.367 175.218 176.600 -0.025 0.000 1.091 13 E CA -0.432 55.949 56.400 -0.031 0.000 0.849 13 E CB 1.755 31.424 29.700 -0.050 0.000 1.353 13 E HN 0.706 nan 8.360 nan 0.000 0.449 14 S N 1.691 117.374 115.700 -0.027 0.000 2.652 14 S HA 0.590 5.058 4.470 -0.004 0.000 0.270 14 S C -2.403 172.180 174.600 -0.028 0.000 1.243 14 S CA -1.014 57.173 58.200 -0.022 0.000 0.999 14 S CB 0.854 64.042 63.200 -0.020 0.000 0.973 14 S HN 0.369 nan 8.310 nan 0.000 0.544 15 P HA 0.216 nan 4.420 nan 0.000 0.269 15 P C 0.957 178.238 177.300 -0.032 0.000 1.209 15 P CA 0.848 63.934 63.100 -0.025 0.000 0.776 15 P CB 0.238 31.930 31.700 -0.014 0.000 0.876 16 G N 0.543 109.318 108.800 -0.042 0.000 2.267 16 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.257 16 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.257 16 G C 0.487 175.353 174.900 -0.056 0.000 0.998 16 G CA 0.147 45.220 45.100 -0.045 0.000 0.620 16 G HN 0.474 nan 8.290 nan 0.000 0.529 17 K N 0.508 120.873 120.400 -0.058 0.000 2.318 17 K HA 0.661 4.978 4.320 -0.004 0.000 0.243 17 K C 0.224 176.770 176.600 -0.091 0.000 1.047 17 K CA 0.190 56.438 56.287 -0.065 0.000 0.937 17 K CB 0.150 32.618 32.500 -0.055 0.000 1.225 17 K HN 0.188 nan 8.250 nan 0.000 0.506 18 T N -0.336 114.162 114.554 -0.094 0.000 2.876 18 T HA 0.647 4.995 4.350 -0.004 0.000 0.289 18 T C -0.587 174.040 174.700 -0.123 0.000 1.014 18 T CA -0.697 61.329 62.100 -0.123 0.000 0.986 18 T CB 1.621 70.420 68.868 -0.115 0.000 1.021 18 T HN 0.452 nan 8.240 nan 0.000 0.458 19 V N 1.166 120.984 119.914 -0.160 0.000 2.914 19 V HA 0.947 5.064 4.120 -0.004 0.000 0.314 19 V C -0.167 175.817 176.094 -0.184 0.000 1.084 19 V CA -0.931 61.277 62.300 -0.154 0.000 0.963 19 V CB 2.490 34.217 31.823 -0.159 0.000 1.025 19 V HN 0.810 nan 8.190 nan 0.000 0.432 20 T N 3.435 117.898 114.554 -0.152 0.000 2.890 20 T HA 0.577 4.924 4.350 -0.004 0.000 0.295 20 T C -0.762 173.857 174.700 -0.134 0.000 0.993 20 T CA -0.143 61.859 62.100 -0.162 0.000 0.979 20 T CB 1.016 69.814 68.868 -0.117 0.000 0.967 20 T HN 0.728 nan 8.240 nan 0.000 0.441 21 I N 3.614 124.075 120.570 -0.181 0.000 2.321 21 I HA 0.491 4.658 4.170 -0.004 0.000 0.291 21 I C 0.875 177.016 176.117 0.040 0.000 0.998 21 I CA -1.015 60.238 61.300 -0.078 0.000 1.227 21 I CB 0.707 38.650 38.000 -0.095 0.000 1.368 21 I HN 0.922 nan 8.210 nan 0.000 0.466 22 S N 3.697 119.458 115.700 0.102 0.000 2.616 22 S HA 0.539 5.007 4.470 -0.004 0.000 0.277 22 S C -0.221 174.523 174.600 0.240 0.000 1.234 22 S CA -0.643 57.653 58.200 0.160 0.000 1.028 22 S CB 1.414 64.660 63.200 0.077 0.000 0.988 22 S HN 0.969 nan 8.310 nan 0.000 0.522 23 c N 3.612 122.357 118.600 0.242 0.000 2.801 23 c HA 0.569 5.136 4.570 -0.004 0.000 0.296 23 c C 0.181 174.315 174.090 0.074 0.000 1.054 23 c CA -0.251 56.161 56.329 0.137 0.000 1.442 23 c CB -0.809 41.733 42.510 0.054 0.000 1.860 23 c HN 0.993 nan 8.230 nan 0.000 0.459 24 T N 3.874 118.458 114.554 0.051 0.000 2.904 24 T HA 0.715 5.062 4.350 -0.004 0.000 0.290 24 T C 0.457 175.171 174.700 0.023 0.000 1.018 24 T CA -0.166 61.954 62.100 0.032 0.000 1.075 24 T CB 0.766 69.651 68.868 0.028 0.000 0.986 24 T HN 0.969 nan 8.240 nan 0.000 0.523 25 R N 0.789 121.291 120.500 0.004 0.000 2.445 25 R HA 0.559 4.896 4.340 -0.004 0.000 0.308 25 R C 1.227 177.540 176.300 0.022 0.000 0.961 25 R CA -0.312 55.784 56.100 -0.007 0.000 0.862 25 R CB -0.061 30.177 30.300 -0.105 0.000 1.144 25 R HN 0.875 nan 8.270 nan 0.000 0.447 26 S N -0.164 115.580 115.700 0.073 0.000 2.584 26 S HA 0.007 4.474 4.470 -0.004 0.000 0.240 26 S C 1.170 175.803 174.600 0.056 0.000 0.975 26 S CA 0.864 59.108 58.200 0.075 0.000 0.949 26 S CB -0.404 62.863 63.200 0.111 0.000 0.761 26 S HN 1.383 nan 8.310 nan 0.000 0.536 27 S N 0.719 116.381 115.700 -0.063 0.000 2.448 27 S HA 0.709 5.177 4.470 -0.004 0.000 0.279 27 S C 1.387 175.933 174.600 -0.090 0.000 1.195 27 S CA -0.041 58.123 58.200 -0.059 0.000 1.051 27 S CB -0.256 62.923 63.200 -0.036 0.000 0.948 27 S HN 0.957 nan 8.310 nan 0.000 0.493 28 I N 1.759 122.275 120.570 -0.090 0.000 2.462 28 I HA -0.041 4.126 4.170 -0.004 0.000 0.259 28 I C 2.487 178.560 176.117 -0.073 0.000 1.156 28 I CA 2.758 63.996 61.300 -0.105 0.000 1.417 28 I CB -1.787 36.180 38.000 -0.055 0.000 1.088 28 I HN 0.983 nan 8.210 nan 0.000 0.442 29 A N 0.576 123.369 122.820 -0.045 0.000 2.016 29 A HA -0.003 4.315 4.320 -0.004 0.000 0.217 29 A C 2.352 179.919 177.584 -0.028 0.000 1.162 29 A CA 1.901 53.924 52.037 -0.023 0.000 0.662 29 A CB -1.692 17.300 19.000 -0.012 0.000 0.812 29 A HN 1.185 nan 8.150 nan 0.000 0.450 30 N N -0.421 118.251 118.700 -0.047 0.000 2.089 30 N HA -0.102 4.635 4.740 -0.004 0.000 0.198 30 N C 0.892 176.389 175.510 -0.022 0.000 1.017 30 N CA 2.498 55.525 53.050 -0.038 0.000 0.880 30 N CB -1.104 37.349 38.487 -0.057 0.000 1.042 30 N HN 1.122 nan 8.380 nan 0.000 0.446 31 N N -3.624 115.055 118.700 -0.035 0.000 2.321 31 N HA 0.613 5.350 4.740 -0.004 0.000 0.290 31 N C -0.049 175.478 175.510 0.029 0.000 1.212 31 N CA -0.229 52.828 53.050 0.012 0.000 0.767 31 N CB -0.075 38.446 38.487 0.056 0.000 1.494 31 N HN 1.005 nan 8.380 nan 0.000 0.479 32 Y N -0.854 119.490 120.300 0.073 0.000 2.335 32 Y HA 0.560 5.107 4.550 -0.004 0.000 0.348 32 Y C 0.636 176.653 175.900 0.195 0.000 1.280 32 Y CA -0.446 57.730 58.100 0.126 0.000 1.504 32 Y CB 0.227 38.770 38.460 0.138 0.000 1.366 32 Y HN 0.808 nan 8.280 nan 0.000 0.621 33 V N 2.622 122.680 119.914 0.240 0.000 2.623 33 V HA 0.354 4.471 4.120 -0.004 0.000 0.304 33 V C -0.595 175.690 176.094 0.318 0.000 1.054 33 V CA -1.118 61.290 62.300 0.181 0.000 0.882 33 V CB 1.228 33.081 31.823 0.051 0.000 1.002 33 V HN 1.088 nan 8.190 nan 0.000 0.424 34 H N 2.277 121.323 119.070 -0.040 0.000 2.615 34 H HA 0.577 5.131 4.556 -0.004 0.000 0.346 34 H C -1.540 173.723 175.328 -0.107 0.000 1.200 34 H CA -0.827 55.257 56.048 0.060 0.000 1.264 34 H CB 2.244 32.083 29.762 0.129 0.000 1.699 34 H HN 0.555 nan 8.280 nan 0.000 0.567 35 W N 1.371 122.864 121.300 0.323 0.000 3.042 35 W HA 0.246 4.904 4.660 -0.004 0.000 0.337 35 W C -1.323 175.407 176.519 0.352 0.000 1.086 35 W CA -0.788 56.728 57.345 0.285 0.000 1.236 35 W CB 0.977 30.567 29.460 0.217 0.000 1.381 35 W HN 0.466 nan 8.180 nan 0.000 0.472 36 Y N 0.024 120.595 120.300 0.451 0.000 2.545 36 Y HA 0.685 5.232 4.550 -0.004 0.000 0.348 36 Y C -0.747 175.319 175.900 0.277 0.000 1.002 36 Y CA -1.835 56.455 58.100 0.315 0.000 1.039 36 Y CB 1.580 40.181 38.460 0.234 0.000 1.271 36 Y HN 0.438 nan 8.280 nan 0.000 0.467 37 Q N 2.603 122.552 119.800 0.248 0.000 2.293 37 Q HA 0.336 4.674 4.340 -0.004 0.000 0.261 37 Q C -1.506 174.522 176.000 0.048 0.000 0.960 37 Q CA -0.853 54.879 55.803 -0.119 0.000 0.882 37 Q CB 1.690 30.371 28.738 -0.096 0.000 1.275 37 Q HN 0.912 nan 8.270 nan 0.000 0.445 38 Q N 4.503 124.270 119.800 -0.054 0.000 2.397 38 Q HA 0.311 4.648 4.340 -0.004 0.000 0.260 38 Q C -1.112 174.887 176.000 -0.001 0.000 1.002 38 Q CA -0.491 55.366 55.803 0.090 0.000 0.716 38 Q CB 1.064 29.967 28.738 0.275 0.000 1.258 38 Q HN 0.614 nan 8.270 nan 0.000 0.477 39 R N 3.181 123.683 120.500 0.003 0.000 2.694 39 R HA 0.212 4.549 4.340 -0.004 0.000 0.268 39 R C -2.243 174.072 176.300 0.025 0.000 1.061 39 R CA -1.410 54.693 56.100 0.005 0.000 1.133 39 R CB -0.117 30.196 30.300 0.021 0.000 1.020 39 R HN 0.466 nan 8.270 nan 0.000 0.475 40 P HA -0.125 nan 4.420 nan 0.000 0.264 40 P C 0.084 177.402 177.300 0.030 0.000 1.173 40 P CA 1.049 64.167 63.100 0.030 0.000 0.761 40 P CB 0.339 32.055 31.700 0.026 0.000 0.794 41 G N 1.184 110.002 108.800 0.031 0.000 2.395 41 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.300 41 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.300 41 G C 0.180 175.095 174.900 0.024 0.000 0.998 41 G CA 0.640 45.754 45.100 0.024 0.000 1.046 41 G HN 0.756 nan 8.290 nan 0.000 0.513 42 S N -1.621 114.098 115.700 0.032 0.000 2.656 42 S HA 0.802 5.269 4.470 -0.004 0.000 0.273 42 S C 0.111 174.735 174.600 0.039 0.000 1.168 42 S CA 0.345 58.564 58.200 0.031 0.000 0.817 42 S CB 1.155 64.374 63.200 0.032 0.000 1.146 42 S HN 1.564 nan 8.310 nan 0.000 0.475 43 S N 2.236 117.954 115.700 0.030 0.000 2.537 43 S HA 0.631 5.099 4.470 -0.004 0.000 0.275 43 S C -2.751 171.879 174.600 0.051 0.000 1.272 43 S CA -0.931 57.283 58.200 0.024 0.000 1.050 43 S CB 0.427 63.629 63.200 0.002 0.000 0.961 43 S HN 0.527 nan 8.310 nan 0.000 0.496 44 P HA 0.215 nan 4.420 nan 0.000 0.270 44 P C -0.358 176.990 177.300 0.080 0.000 1.221 44 P CA 0.018 63.201 63.100 0.139 0.000 0.788 44 P CB 0.341 31.978 31.700 -0.105 0.000 0.904 45 T N -2.899 111.749 114.554 0.158 0.000 3.105 45 T HA 0.341 4.689 4.350 -0.004 0.000 0.321 45 T C -0.581 174.218 174.700 0.164 0.000 1.135 45 T CA -0.835 61.323 62.100 0.098 0.000 1.053 45 T CB 0.232 69.134 68.868 0.056 0.000 1.133 45 T HN 0.139 nan 8.240 nan 0.000 0.463 46 T N 2.714 117.346 114.554 0.131 0.000 2.916 46 T HA 0.380 4.727 4.350 -0.004 0.000 0.303 46 T C 1.741 176.496 174.700 0.092 0.000 1.025 46 T CA 0.043 62.248 62.100 0.176 0.000 1.142 46 T CB 0.971 69.918 68.868 0.132 0.000 0.947 46 T HN 0.993 nan 8.240 nan 0.000 0.544 47 V N -0.692 119.296 119.914 0.124 0.000 3.359 47 V HA 0.624 4.741 4.120 -0.004 0.000 0.245 47 V C 0.626 176.741 176.094 0.036 0.000 1.247 47 V CA 0.218 62.486 62.300 -0.054 0.000 1.145 47 V CB -0.844 30.873 31.823 -0.177 0.000 0.906 47 V HN 0.853 nan 8.190 nan 0.000 0.464 48 I N -0.938 119.748 120.570 0.192 0.000 2.656 48 I HA 0.898 5.065 4.170 -0.004 0.000 0.292 48 I C -0.544 175.702 176.117 0.215 0.000 1.144 48 I CA -0.743 60.682 61.300 0.207 0.000 1.038 48 I CB 1.038 39.191 38.000 0.255 0.000 1.244 48 I HN 0.661 nan 8.210 nan 0.000 0.420 49 F N 1.348 121.348 119.950 0.083 0.000 2.691 49 F HA 0.926 5.450 4.527 -0.004 0.000 0.334 49 F C 1.230 176.993 175.800 -0.063 0.000 1.107 49 F CA 0.058 58.002 58.000 -0.093 0.000 0.991 49 F CB 0.777 39.672 39.000 -0.175 0.000 1.400 49 F HN 2.547 nan 8.300 nan 0.000 0.503 50 E N -1.297 118.798 120.200 -0.174 0.000 2.450 50 E HA 0.055 4.402 4.350 -0.004 0.000 0.244 50 E C 1.109 177.735 176.600 0.044 0.000 1.226 50 E CA 2.693 59.061 56.400 -0.052 0.000 0.720 50 E CB -2.748 26.925 29.700 -0.044 0.000 1.254 50 E HN 2.977 nan 8.360 nan 0.000 0.399 51 D N -3.989 116.481 120.400 0.117 0.000 2.328 51 D HA 0.113 4.750 4.640 -0.004 0.000 0.167 51 D C 1.223 177.635 176.300 0.186 0.000 1.205 51 D CA 2.554 56.665 54.000 0.185 0.000 1.128 51 D CB -2.501 38.375 40.800 0.127 0.000 1.157 51 D HN 2.465 nan 8.370 nan 0.000 0.468 52 D N -3.148 117.322 120.400 0.117 0.000 3.486 52 D HA 0.645 5.282 4.640 -0.004 0.000 0.294 52 D C -0.162 176.170 176.300 0.054 0.000 1.593 52 D CA 1.278 55.330 54.000 0.086 0.000 0.776 52 D CB -1.155 39.682 40.800 0.062 0.000 1.353 52 D HN 2.077 nan 8.370 nan 0.000 0.608 53 H N -1.704 117.397 119.070 0.052 0.000 2.621 53 H HA 0.991 5.544 4.556 -0.004 0.000 0.360 53 H C 0.126 175.475 175.328 0.036 0.000 1.163 53 H CA -0.157 55.908 56.048 0.029 0.000 1.194 53 H CB 1.269 31.034 29.762 0.005 0.000 1.649 53 H HN 1.016 nan 8.280 nan 0.000 0.532 54 R N 2.854 123.371 120.500 0.028 0.000 2.337 54 R HA 0.568 4.905 4.340 -0.004 0.000 0.319 54 R C -2.539 173.768 176.300 0.012 0.000 0.954 54 R CA -1.297 54.820 56.100 0.027 0.000 0.840 54 R CB -0.517 29.809 30.300 0.043 0.000 1.164 54 R HN 0.888 nan 8.270 nan 0.000 0.472 55 P HA 0.030 nan 4.420 nan 0.000 0.269 55 P C 0.049 177.349 177.300 -0.000 0.000 1.217 55 P CA -0.141 62.959 63.100 -0.000 0.000 0.783 55 P CB 0.926 32.626 31.700 0.000 0.000 0.898 56 S N 0.572 116.273 115.700 0.002 0.000 2.885 56 S HA 0.183 4.651 4.470 -0.004 0.000 0.334 56 S C 1.454 176.056 174.600 0.003 0.000 1.224 56 S CA 1.134 59.337 58.200 0.005 0.000 1.080 56 S CB -1.533 61.670 63.200 0.005 0.000 0.801 56 S HN 0.934 nan 8.310 nan 0.000 0.510 57 G N 3.383 112.188 108.800 0.009 0.000 2.345 57 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.218 57 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.218 57 G C 0.144 175.050 174.900 0.011 0.000 1.058 57 G CA -0.172 44.934 45.100 0.011 0.000 0.632 57 G HN 1.143 nan 8.290 nan 0.000 0.508 58 V N 4.034 123.941 119.914 -0.011 0.000 2.540 58 V HA 0.348 4.465 4.120 -0.004 0.000 0.297 58 V C -0.927 175.209 176.094 0.070 0.000 1.024 58 V CA -0.444 61.836 62.300 -0.034 0.000 1.105 58 V CB 0.737 32.485 31.823 -0.126 0.000 0.938 58 V HN 0.316 nan 8.190 nan 0.000 0.482 59 P HA 0.067 nan 4.420 nan 0.000 0.269 59 P C 0.638 178.067 177.300 0.215 0.000 1.217 59 P CA -0.242 62.979 63.100 0.202 0.000 0.783 59 P CB 0.449 32.300 31.700 0.252 0.000 0.898 60 D N 1.216 121.685 120.400 0.116 0.000 2.309 60 D HA -0.140 4.497 4.640 -0.004 0.000 0.212 60 D C 1.556 177.887 176.300 0.051 0.000 0.968 60 D CA 0.944 54.988 54.000 0.073 0.000 0.882 60 D CB 0.005 40.825 40.800 0.033 0.000 0.918 60 D HN 0.397 nan 8.370 nan 0.000 0.503 61 R N -0.138 120.385 120.500 0.039 0.000 2.152 61 R HA -0.061 4.277 4.340 -0.004 0.000 0.232 61 R C 0.399 176.537 176.300 -0.270 0.000 1.117 61 R CA 0.537 56.551 56.100 -0.143 0.000 0.981 61 R CB -0.062 30.086 30.300 -0.253 0.000 0.870 61 R HN 0.115 nan 8.270 nan 0.000 0.451 62 F N 0.212 120.132 119.950 -0.051 0.000 2.399 62 F HA 0.273 4.798 4.527 -0.004 0.000 0.334 62 F C 0.493 176.241 175.800 -0.088 0.000 1.097 62 F CA -0.640 57.309 58.000 -0.084 0.000 1.076 62 F CB 1.701 40.672 39.000 -0.047 0.000 1.162 62 F HN -0.152 nan 8.300 nan 0.000 0.495 63 S N 0.479 116.193 115.700 0.023 0.000 2.537 63 S HA 0.859 5.327 4.470 -0.004 0.000 0.271 63 S C -0.889 173.644 174.600 -0.111 0.000 1.148 63 S CA -0.840 57.346 58.200 -0.024 0.000 0.868 63 S CB 1.470 64.646 63.200 -0.040 0.000 1.115 63 S HN 1.015 nan 8.310 nan 0.000 0.461 64 G N 0.402 109.162 108.800 -0.067 0.000 2.519 64 G HA2 0.796 4.753 3.960 -0.004 0.000 0.307 64 G HA3 0.796 4.753 3.960 -0.004 0.000 0.307 64 G C -0.490 174.416 174.900 0.010 0.000 1.266 64 G CA -0.305 44.748 45.100 -0.078 0.000 0.970 64 G HN 1.568 nan 8.290 nan 0.000 0.481 65 S N -1.450 114.275 115.700 0.041 0.000 2.998 65 S HA 0.868 5.336 4.470 -0.004 0.000 0.321 65 S C 0.672 175.332 174.600 0.101 0.000 1.171 65 S CA 0.581 58.815 58.200 0.056 0.000 0.882 65 S CB 1.289 64.499 63.200 0.016 0.000 1.301 65 S HN 1.455 nan 8.310 nan 0.000 0.629 66 T N -1.289 113.271 114.554 0.010 0.000 3.336 66 T HA 0.632 4.980 4.350 -0.004 0.000 0.273 66 T C 2.031 176.732 174.700 0.002 0.000 0.932 66 T CA 1.171 63.273 62.100 0.003 0.000 0.995 66 T CB -1.239 67.630 68.868 0.002 0.000 1.213 66 T HN 0.959 nan 8.240 nan 0.000 0.502 67 S N 1.461 117.163 115.700 0.004 0.000 2.383 67 S HA 0.260 4.727 4.470 -0.004 0.000 0.229 67 S C 2.476 177.079 174.600 0.004 0.000 1.030 67 S CA 2.596 60.798 58.200 0.003 0.000 1.002 67 S CB -0.815 62.386 63.200 0.003 0.000 0.829 67 S HN 0.952 nan 8.310 nan 0.000 0.467 68 S N -0.093 115.611 115.700 0.007 0.000 2.503 68 S HA 0.401 4.869 4.470 -0.004 0.000 0.217 68 S C 1.156 175.761 174.600 0.008 0.000 0.999 68 S CA 1.362 59.567 58.200 0.009 0.000 0.914 68 S CB -1.023 62.185 63.200 0.012 0.000 0.782 68 S HN 1.895 nan 8.310 nan 0.000 0.520 69 N N -0.979 117.725 118.700 0.005 0.000 2.783 69 N HA 0.276 5.013 4.740 -0.004 0.000 0.247 69 N C 0.066 175.579 175.510 0.005 0.000 1.089 69 N CA 1.327 54.375 53.050 -0.003 0.000 0.690 69 N CB -2.360 36.121 38.487 -0.010 0.000 0.991 69 N HN 1.895 nan 8.380 nan 0.000 0.552 70 S N -1.399 114.316 115.700 0.024 0.000 2.614 70 S HA 1.037 5.505 4.470 -0.004 0.000 0.275 70 S C 0.222 174.875 174.600 0.088 0.000 1.161 70 S CA 0.390 58.620 58.200 0.050 0.000 0.969 70 S CB 0.907 64.138 63.200 0.052 0.000 1.059 70 S HN 2.116 nan 8.310 nan 0.000 0.482 71 A N 1.638 124.541 122.820 0.138 0.000 2.286 71 A HA 0.937 5.254 4.320 -0.004 0.000 0.286 71 A C 0.300 178.100 177.584 0.360 0.000 1.097 71 A CA -0.423 51.758 52.037 0.241 0.000 0.821 71 A CB 0.451 19.625 19.000 0.289 0.000 1.076 71 A HN 1.089 nan 8.150 nan 0.000 0.490 72 S N -0.490 115.402 115.700 0.320 0.000 2.546 72 S HA 0.492 4.959 4.470 -0.004 0.000 0.272 72 S C -1.326 173.090 174.600 -0.307 0.000 1.140 72 S CA -0.448 57.819 58.200 0.112 0.000 0.920 72 S CB 1.411 64.618 63.200 0.012 0.000 1.083 72 S HN 0.847 nan 8.310 nan 0.000 0.476 73 L N 2.911 123.604 121.223 -0.882 0.000 2.295 73 L HA 0.728 5.065 4.340 -0.004 0.000 0.285 73 L C -0.481 176.044 176.870 -0.575 0.000 1.035 73 L CA 0.510 54.679 54.840 -1.118 0.000 0.806 73 L CB 1.265 42.223 42.059 -1.835 0.000 1.214 73 L HN 0.637 nan 8.230 nan 0.000 0.426 74 T N 6.480 120.791 114.554 -0.406 0.000 2.807 74 T HA 0.620 4.967 4.350 -0.004 0.000 0.279 74 T C -0.379 174.121 174.700 -0.333 0.000 0.993 74 T CA -0.130 61.786 62.100 -0.306 0.000 0.970 74 T CB 0.910 69.653 68.868 -0.209 0.000 0.950 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 3.400 123.743 120.570 -0.379 0.000 2.411 75 I HA 0.346 4.513 4.170 -0.004 0.000 0.284 75 I C 0.476 176.374 176.117 -0.365 0.000 1.012 75 I CA -0.607 60.385 61.300 -0.513 0.000 1.119 75 I CB 1.557 39.185 38.000 -0.620 0.000 1.261 75 I HN 0.651 nan 8.210 nan 0.000 0.448 76 S N 3.453 118.957 115.700 -0.326 0.000 2.722 76 S HA 0.725 5.192 4.470 -0.004 0.000 0.292 76 S C 0.847 175.325 174.600 -0.203 0.000 1.135 76 S CA -0.096 57.975 58.200 -0.215 0.000 1.003 76 S CB 1.668 64.774 63.200 -0.156 0.000 1.067 76 S HN 1.100 nan 8.310 nan 0.000 0.546 77 G N 0.493 109.212 108.800 -0.136 0.000 2.366 77 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.299 77 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.299 77 G C -0.076 174.757 174.900 -0.112 0.000 1.020 77 G CA 0.174 45.211 45.100 -0.104 0.000 1.026 77 G HN 0.841 nan 8.290 nan 0.000 0.512 78 L N -0.694 120.458 121.223 -0.119 0.000 2.615 78 L HA 0.096 4.434 4.340 -0.004 0.000 0.284 78 L C 1.109 177.946 176.870 -0.054 0.000 1.237 78 L CA 0.936 55.714 54.840 -0.104 0.000 0.905 78 L CB 0.277 42.283 42.059 -0.089 0.000 1.149 78 L HN 0.278 nan 8.230 nan 0.000 0.499 79 K N 1.430 121.810 120.400 -0.032 0.000 2.328 79 K HA 0.306 4.624 4.320 -0.004 0.000 0.246 79 K C 0.829 177.444 176.600 0.026 0.000 0.955 79 K CA -0.773 55.516 56.287 0.004 0.000 0.817 79 K CB 1.989 34.503 32.500 0.023 0.000 1.208 79 K HN 0.463 nan 8.250 nan 0.000 0.432 80 T N 1.105 115.676 114.554 0.029 0.000 2.737 80 T HA -0.207 4.141 4.350 -0.004 0.000 0.269 80 T C 1.426 176.161 174.700 0.059 0.000 1.040 80 T CA 1.881 64.003 62.100 0.037 0.000 1.142 80 T CB -0.159 68.727 68.868 0.030 0.000 0.861 80 T HN 0.734 nan 8.240 nan 0.000 0.456 81 E N 1.247 121.489 120.200 0.070 0.000 2.338 81 E HA -0.157 4.190 4.350 -0.004 0.000 0.197 81 E C 1.022 177.706 176.600 0.140 0.000 1.007 81 E CA 1.022 57.478 56.400 0.093 0.000 0.849 81 E CB -0.203 29.554 29.700 0.094 0.000 0.774 81 E HN 0.399 nan 8.360 nan 0.000 0.506 82 D N 1.529 122.023 120.400 0.156 0.000 2.347 82 D HA -0.078 4.560 4.640 -0.004 0.000 0.215 82 D C 0.204 176.659 176.300 0.258 0.000 0.976 82 D CA 0.461 54.611 54.000 0.248 0.000 0.884 82 D CB -0.102 40.787 40.800 0.149 0.000 0.915 82 D HN 0.393 nan 8.370 nan 0.000 0.526 83 E N 0.628 120.921 120.200 0.154 0.000 2.415 83 E HA 0.277 4.625 4.350 -0.004 0.000 0.260 83 E C -0.577 176.088 176.600 0.108 0.000 1.016 83 E CA -0.247 56.232 56.400 0.131 0.000 0.924 83 E CB 0.311 30.058 29.700 0.078 0.000 0.961 83 E HN 0.119 nan 8.360 nan 0.000 0.459 84 A N 4.584 127.468 122.820 0.106 0.000 2.456 84 A HA 0.265 4.582 4.320 -0.004 0.000 0.294 84 A C -1.629 175.886 177.584 -0.115 0.000 1.057 84 A CA -0.915 51.087 52.037 -0.060 0.000 0.623 84 A CB 1.008 19.868 19.000 -0.233 0.000 1.338 84 A HN 0.618 nan 8.150 nan 0.000 0.464 85 D N 0.192 120.455 120.400 -0.228 0.000 2.177 85 D HA 0.574 5.211 4.640 -0.004 0.000 0.247 85 D C -1.497 174.476 176.300 -0.545 0.000 1.063 85 D CA 0.714 54.555 54.000 -0.265 0.000 0.867 85 D CB 1.075 41.758 40.800 -0.194 0.000 1.168 85 D HN 0.358 nan 8.370 nan 0.000 0.445 86 Y N 1.218 121.321 120.300 -0.328 0.000 2.364 86 Y HA 0.334 4.882 4.550 -0.004 0.000 0.340 86 Y C -0.527 175.124 175.900 -0.416 0.000 0.975 86 Y CA -0.816 57.161 58.100 -0.205 0.000 1.089 86 Y CB 1.269 39.766 38.460 0.062 0.000 1.192 86 Y HN 0.233 nan 8.280 nan 0.000 0.454 87 Y N 1.576 121.794 120.300 -0.136 0.000 2.409 87 Y HA 0.531 5.079 4.550 -0.004 0.000 0.343 87 Y C 0.015 175.775 175.900 -0.234 0.000 0.973 87 Y CA -1.529 56.437 58.100 -0.224 0.000 1.064 87 Y CB 1.309 39.483 38.460 -0.477 0.000 1.207 87 Y HN 0.716 nan 8.280 nan 0.000 0.452 88 c N 1.051 119.478 118.600 -0.288 0.000 2.405 88 c HA 0.768 5.335 4.570 -0.004 0.000 0.365 88 c C -0.560 173.309 174.090 -0.370 0.000 1.233 88 c CA -0.835 55.001 56.329 -0.822 0.000 2.230 88 c CB 0.251 41.984 42.510 -1.295 0.000 2.443 88 c HN 0.847 nan 8.230 nan 0.000 0.556 89 Q N 1.477 121.045 119.800 -0.387 0.000 2.365 89 Q HA 0.728 5.065 4.340 -0.004 0.000 0.269 89 Q C -0.634 175.145 176.000 -0.368 0.000 1.061 89 Q CA -0.151 55.365 55.803 -0.478 0.000 0.816 89 Q CB 2.213 30.633 28.738 -0.531 0.000 1.325 89 Q HN 0.891 nan 8.270 nan 0.000 0.446 90 S N 0.877 116.359 115.700 -0.363 0.000 2.541 90 S HA 0.642 5.109 4.470 -0.004 0.000 0.271 90 S C -1.882 172.677 174.600 -0.068 0.000 1.133 90 S CA -0.451 57.715 58.200 -0.056 0.000 0.876 90 S CB 0.772 64.035 63.200 0.106 0.000 1.105 90 S HN 0.446 nan 8.310 nan 0.000 0.470 91 Y N 1.579 121.911 120.300 0.054 0.000 2.457 91 Y HA 0.691 5.238 4.550 -0.004 0.000 0.333 91 Y C 0.203 176.257 175.900 0.257 0.000 1.119 91 Y CA -0.764 57.383 58.100 0.078 0.000 1.143 91 Y CB 1.356 39.814 38.460 -0.002 0.000 1.230 91 Y HN 0.639 nan 8.280 nan 0.000 0.469 92 D N -0.028 120.560 120.400 0.313 0.000 2.857 92 D HA 0.123 4.760 4.640 -0.004 0.000 0.227 92 D C -1.012 175.380 176.300 0.154 0.000 1.192 92 D CA -0.711 53.476 54.000 0.312 0.000 0.857 92 D CB 0.859 41.750 40.800 0.151 0.000 1.645 92 D HN 0.637 nan 8.370 nan 0.000 0.482 93 H N 2.517 121.658 119.070 0.118 0.000 3.231 93 H HA -0.002 4.551 4.556 -0.004 0.000 0.280 93 H C -0.188 175.170 175.328 0.050 0.000 0.901 93 H CA 0.749 56.843 56.048 0.076 0.000 1.414 93 H CB -0.542 29.255 29.762 0.058 0.000 1.433 93 H HN 0.504 nan 8.280 nan 0.000 0.549 94 N N 0.353 119.070 118.700 0.028 0.000 2.776 94 N HA -0.253 4.484 4.740 -0.004 0.000 0.249 94 N C -1.062 174.397 175.510 -0.086 0.000 1.111 94 N CA 1.473 54.505 53.050 -0.030 0.000 0.711 94 N CB -1.212 37.248 38.487 -0.045 0.000 1.065 94 N HN 0.945 nan 8.380 nan 0.000 0.556 95 N N -0.323 118.332 118.700 -0.075 0.000 2.928 95 N HA 0.167 4.905 4.740 -0.004 0.000 0.247 95 N C -2.041 173.365 175.510 -0.173 0.000 1.141 95 N CA -0.632 52.340 53.050 -0.130 0.000 0.977 95 N CB 1.084 39.450 38.487 -0.202 0.000 1.663 95 N HN 0.218 nan 8.380 nan 0.000 0.509 96 Q N 2.759 122.413 119.800 -0.244 0.000 2.325 96 Q HA 0.622 4.960 4.340 -0.004 0.000 0.262 96 Q C -1.366 174.415 176.000 -0.364 0.000 0.968 96 Q CA -0.656 54.863 55.803 -0.474 0.000 0.877 96 Q CB 1.200 29.632 28.738 -0.510 0.000 1.253 96 Q HN 0.446 nan 8.270 nan 0.000 0.448 97 V N 4.869 124.518 119.914 -0.441 0.000 2.483 97 V HA 0.509 4.626 4.120 -0.004 0.000 0.295 97 V C -0.671 175.250 176.094 -0.289 0.000 1.035 97 V CA -0.518 61.611 62.300 -0.284 0.000 0.896 97 V CB 1.121 32.675 31.823 -0.448 0.000 0.986 97 V HN 0.647 nan 8.190 nan 0.000 0.447 98 F N 1.393 121.274 119.950 -0.116 0.000 2.507 98 F HA 0.763 5.288 4.527 -0.004 0.000 0.327 98 F C 0.963 176.766 175.800 0.005 0.000 1.068 98 F CA -0.559 57.415 58.000 -0.043 0.000 0.965 98 F CB 1.496 40.477 39.000 -0.032 0.000 1.192 98 F HN 0.606 nan 8.300 nan 0.000 0.476 99 G N -0.017 108.912 108.800 0.215 0.000 2.562 99 G HA2 0.401 4.359 3.960 -0.004 0.000 0.275 99 G HA3 0.401 4.359 3.960 -0.004 0.000 0.275 99 G C 0.947 175.989 174.900 0.235 0.000 1.196 99 G CA -0.270 44.919 45.100 0.147 0.000 0.908 99 G HN 0.908 nan 8.290 nan 0.000 0.524 100 G N -1.170 107.725 108.800 0.157 0.000 2.471 100 G HA2 0.428 4.386 3.960 -0.004 0.000 0.219 100 G HA3 0.428 4.386 3.960 -0.004 0.000 0.219 100 G C 1.020 176.042 174.900 0.203 0.000 1.125 100 G CA 1.038 46.243 45.100 0.175 0.000 0.775 100 G HN 2.040 nan 8.290 nan 0.000 0.548 101 G N -2.062 106.785 108.800 0.078 0.000 2.788 101 G HA2 0.205 4.163 3.960 -0.004 0.000 0.686 101 G HA3 0.205 4.163 3.960 -0.004 0.000 0.686 101 G C -0.597 174.212 174.900 -0.150 0.000 1.147 101 G CA -0.360 44.570 45.100 -0.284 0.000 0.755 101 G HN 0.640 nan 8.290 nan 0.000 0.634 102 T N 1.604 116.061 114.554 -0.162 0.000 2.848 102 T HA 0.585 4.933 4.350 -0.004 0.000 0.285 102 T C -0.017 174.690 174.700 0.012 0.000 0.995 102 T CA -0.625 61.470 62.100 -0.009 0.000 0.970 102 T CB 1.837 70.741 68.868 0.060 0.000 0.976 102 T HN 0.724 nan 8.240 nan 0.000 0.441 103 K N 3.325 123.747 120.400 0.037 0.000 2.262 103 K HA 0.462 4.779 4.320 -0.004 0.000 0.282 103 K C -0.853 175.800 176.600 0.088 0.000 1.066 103 K CA -0.741 55.578 56.287 0.053 0.000 0.901 103 K CB 0.219 32.742 32.500 0.038 0.000 1.089 103 K HN 0.589 nan 8.250 nan 0.000 0.476 104 L N 4.264 125.577 121.223 0.149 0.000 2.264 104 L HA 0.452 4.789 4.340 -0.004 0.000 0.289 104 L C -0.920 176.006 176.870 0.094 0.000 1.044 104 L CA -0.117 54.798 54.840 0.125 0.000 0.807 104 L CB 1.182 43.357 42.059 0.194 0.000 1.192 104 L HN 0.642 nan 8.230 nan 0.000 0.425 105 T N 4.507 119.093 114.554 0.053 0.000 2.758 105 T HA 0.370 4.718 4.350 -0.004 0.000 0.285 105 T C -0.306 174.410 174.700 0.027 0.000 0.981 105 T CA -0.330 61.794 62.100 0.040 0.000 0.965 105 T CB 1.483 70.368 68.868 0.028 0.000 0.927 105 T HN 0.322 nan 8.240 nan 0.000 0.448 106 V N 5.482 125.414 119.914 0.030 0.000 2.383 106 V HA 0.256 4.373 4.120 -0.004 0.000 0.275 106 V C 0.761 176.862 176.094 0.011 0.000 1.036 106 V CA -0.538 61.772 62.300 0.015 0.000 0.889 106 V CB 1.043 32.879 31.823 0.021 0.000 0.985 106 V HN 0.826 nan 8.190 nan 0.000 0.459 107 L N 5.581 126.806 121.223 0.003 0.000 2.939 107 L HA 0.528 4.866 4.340 -0.004 0.000 0.239 107 L C 0.897 177.767 176.870 0.001 0.000 1.325 107 L CA 0.199 55.040 54.840 0.002 0.000 1.170 107 L CB -0.612 41.446 42.059 -0.002 0.000 1.538 107 L HN 0.875 nan 8.230 nan 0.000 0.452 108 G N 0.000 108.802 108.800 0.004 0.000 5.446 108 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 108 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 108 G CA 0.000 45.102 45.100 0.003 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925