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 2c3w_1_B DATA FIRST_RESID 8 DATA SEQUENCE DATDITIYYK TGWTHPHIHY SLNQGAWTTL PGVPLTKSEY EGYVKVTIEA DATA SEQUENCE EEGSQLRAAF NNGSGQWDNN QGRDYDFSSG VHTLADGRIL SGTPK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.307 176.300 0.012 0.000 2.045 8 D CA 0.000 54.007 54.000 0.011 0.000 0.868 8 D CB 0.000 40.808 40.800 0.013 0.000 0.688 9 A N 0.321 123.150 122.820 0.015 0.000 2.531 9 A HA 0.466 4.757 4.320 -0.050 0.000 0.236 9 A C 1.167 178.764 177.584 0.021 0.000 1.062 9 A CA 1.225 53.272 52.037 0.017 0.000 0.760 9 A CB 0.098 19.112 19.000 0.023 0.000 0.995 9 A HN 0.612 nan 8.150 nan 0.000 0.501 10 T N -0.537 114.027 114.554 0.016 0.000 3.397 10 T HA 0.165 4.485 4.350 -0.050 0.000 0.233 10 T C 0.286 174.993 174.700 0.012 0.000 0.969 10 T CA 0.390 62.498 62.100 0.014 0.000 1.316 10 T CB -0.577 68.296 68.868 0.008 0.000 1.175 10 T HN 0.505 nan 8.240 nan 0.000 0.381 11 D N 1.400 121.803 120.400 0.004 0.000 2.400 11 D HA 0.307 4.917 4.640 -0.050 0.000 0.238 11 D C -0.318 175.981 176.300 -0.001 0.000 1.157 11 D CA 0.014 54.010 54.000 -0.008 0.000 0.889 11 D CB 0.610 41.400 40.800 -0.016 0.000 1.199 11 D HN 0.426 nan 8.370 nan 0.000 0.436 12 I N 1.596 122.150 120.570 -0.027 0.000 2.337 12 I HA 0.090 4.230 4.170 -0.050 0.000 0.285 12 I C 0.192 176.265 176.117 -0.073 0.000 1.041 12 I CA -0.171 61.116 61.300 -0.021 0.000 1.199 12 I CB 0.852 38.818 38.000 -0.056 0.000 1.370 12 I HN -0.036 nan 8.210 nan 0.000 0.470 13 T N 7.364 121.901 114.554 -0.028 0.000 2.795 13 T HA 0.649 4.969 4.350 -0.050 0.000 0.282 13 T C -0.160 174.502 174.700 -0.063 0.000 0.980 13 T CA -0.259 61.795 62.100 -0.076 0.000 1.012 13 T CB 1.265 70.112 68.868 -0.034 0.000 0.936 13 T HN 0.268 nan 8.240 nan 0.000 0.457 14 I N 3.046 123.505 120.570 -0.186 0.000 2.499 14 I HA 0.363 4.503 4.170 -0.050 0.000 0.288 14 I C -1.201 174.814 176.117 -0.170 0.000 1.048 14 I CA -0.951 60.243 61.300 -0.175 0.000 1.062 14 I CB 1.773 39.515 38.000 -0.429 0.000 1.238 14 I HN 0.604 nan 8.210 nan 0.000 0.426 15 Y N 5.485 125.824 120.300 0.066 0.000 2.330 15 Y HA 0.451 4.972 4.550 -0.049 0.000 0.336 15 Y C -0.639 175.404 175.900 0.238 0.000 1.036 15 Y CA -0.461 57.724 58.100 0.142 0.000 1.125 15 Y CB 1.392 39.887 38.460 0.059 0.000 1.194 15 Y HN 0.404 nan 8.280 nan 0.000 0.469 16 Y N 3.795 124.215 120.300 0.201 0.000 2.361 16 Y HA 0.351 4.874 4.550 -0.046 0.000 0.337 16 Y C -0.775 175.063 175.900 -0.104 0.000 0.965 16 Y CA -2.041 56.024 58.100 -0.059 0.000 1.091 16 Y CB 1.289 39.556 38.460 -0.322 0.000 1.182 16 Y HN 0.537 nan 8.280 nan 0.000 0.450 17 K N 4.627 124.579 120.400 -0.746 0.000 2.316 17 K HA 0.458 4.749 4.320 -0.050 0.000 0.289 17 K C -1.047 174.823 176.600 -1.216 0.000 1.070 17 K CA 0.190 55.815 56.287 -1.105 0.000 0.928 17 K CB 0.417 32.356 32.500 -0.934 0.000 1.039 17 K HN 0.828 nan 8.250 nan 0.000 0.480 18 T N 1.631 115.640 114.554 -0.909 0.000 2.957 18 T HA 0.388 4.708 4.350 -0.050 0.000 0.336 18 T C 0.271 174.700 174.700 -0.451 0.000 1.462 18 T CA -0.398 61.224 62.100 -0.796 0.000 1.073 18 T CB 1.344 69.705 68.868 -0.844 0.000 1.319 18 T HN 0.578 nan 8.240 nan 0.000 0.485 19 G N 1.388 109.948 108.800 -0.399 0.000 3.126 19 G HA2 0.192 4.122 3.960 -0.050 0.000 0.224 19 G HA3 0.192 4.122 3.960 -0.050 0.000 0.224 19 G C 0.254 175.148 174.900 -0.009 0.000 1.142 19 G CA -0.353 44.636 45.100 -0.184 0.000 0.759 19 G HN 0.568 nan 8.290 nan 0.000 0.550 20 W N 1.670 122.925 121.300 -0.074 0.000 2.314 20 W HA 0.151 4.782 4.660 -0.049 0.000 0.339 20 W C 1.359 177.818 176.519 -0.100 0.000 1.293 20 W CA -0.216 57.097 57.345 -0.053 0.000 1.288 20 W CB -0.217 29.256 29.460 0.020 0.000 1.186 20 W HN -0.056 nan 8.180 nan 0.000 0.566 21 T N 1.811 116.377 114.554 0.020 0.000 2.746 21 T HA -0.186 4.135 4.350 -0.050 0.000 0.267 21 T C 0.340 174.842 174.700 -0.330 0.000 1.039 21 T CA 1.503 63.424 62.100 -0.299 0.000 1.142 21 T CB -0.198 68.263 68.868 -0.679 0.000 0.866 21 T HN 0.360 nan 8.240 nan 0.000 0.444 22 H N 0.776 119.916 119.070 0.117 0.000 2.439 22 H HA 0.288 4.814 4.556 -0.050 0.000 0.230 22 H C -2.764 172.642 175.328 0.129 0.000 1.420 22 H CA -1.993 54.108 56.048 0.089 0.000 1.305 22 H CB 0.634 30.455 29.762 0.099 0.000 1.667 22 H HN 0.244 nan 8.280 nan 0.000 0.515 23 P HA 0.084 nan 4.420 nan 0.000 0.275 23 P C -0.446 176.916 177.300 0.103 0.000 1.227 23 P CA 0.071 63.384 63.100 0.354 0.000 0.781 23 P CB 1.567 33.555 31.700 0.480 0.000 0.906 24 H N 0.380 119.572 119.070 0.203 0.000 2.821 24 H HA 0.574 5.102 4.556 -0.047 0.000 0.373 24 H C -0.563 174.863 175.328 0.162 0.000 1.165 24 H CA -0.745 55.383 56.048 0.135 0.000 1.154 24 H CB 1.946 31.712 29.762 0.008 0.000 1.765 24 H HN 0.314 nan 8.280 nan 0.000 0.549 25 I N 2.161 122.871 120.570 0.233 0.000 2.378 25 I HA 0.248 4.388 4.170 -0.050 0.000 0.291 25 I C -0.985 175.301 176.117 0.281 0.000 0.992 25 I CA -0.659 60.668 61.300 0.044 0.000 1.154 25 I CB 0.416 38.352 38.000 -0.107 0.000 1.315 25 I HN 0.687 nan 8.210 nan 0.000 0.448 26 H N 7.747 126.930 119.070 0.189 0.000 2.504 26 H HA 0.543 5.056 4.556 -0.072 0.000 0.322 26 H C -1.711 173.885 175.328 0.446 0.000 1.055 26 H CA -0.294 55.951 56.048 0.329 0.000 1.231 26 H CB 0.785 30.830 29.762 0.471 0.000 1.417 26 H HN 0.498 nan 8.280 nan 0.000 0.472 27 Y N 1.156 121.402 120.300 -0.089 0.000 2.625 27 Y HA 0.546 5.072 4.550 -0.040 0.000 0.338 27 Y C -1.333 174.083 175.900 -0.807 0.000 1.123 27 Y CA -1.280 56.573 58.100 -0.412 0.000 1.046 27 Y CB 1.041 39.336 38.460 -0.275 0.000 1.299 27 Y HN 0.550 nan 8.280 nan 0.000 0.464 28 S N 2.540 117.543 115.700 -1.162 0.000 2.498 28 S HA 0.591 5.031 4.470 -0.050 0.000 0.317 28 S C -1.700 172.694 174.600 -0.344 0.000 1.090 28 S CA -0.590 57.018 58.200 -0.987 0.000 1.089 28 S CB 0.801 63.047 63.200 -1.589 0.000 0.997 28 S HN 0.825 nan 8.310 nan 0.000 0.470 29 L N 5.555 126.712 121.223 -0.109 0.000 2.275 29 L HA 0.547 4.857 4.340 -0.050 0.000 0.288 29 L C 0.259 177.093 176.870 -0.060 0.000 1.046 29 L CA 0.575 55.410 54.840 -0.008 0.000 0.805 29 L CB 0.249 42.370 42.059 0.102 0.000 1.193 29 L HN 0.871 nan 8.230 nan 0.000 0.426 30 N N 4.906 123.576 118.700 -0.050 0.000 2.714 30 N HA -0.249 4.461 4.740 -0.050 0.000 0.252 30 N C -0.227 175.253 175.510 -0.051 0.000 1.014 30 N CA 1.176 54.203 53.050 -0.038 0.000 0.735 30 N CB -0.629 37.847 38.487 -0.018 0.000 0.924 30 N HN 0.848 nan 8.380 nan 0.000 0.540 31 Q N -4.731 115.018 119.800 -0.086 0.000 2.452 31 Q HA -0.202 4.108 4.340 -0.050 0.000 0.248 31 Q C 0.877 176.831 176.000 -0.077 0.000 0.874 31 Q CA 1.619 57.375 55.803 -0.078 0.000 1.208 31 Q CB -2.065 26.657 28.738 -0.027 0.000 1.569 31 Q HN 0.660 nan 8.270 nan 0.000 0.579 32 G N 0.440 109.177 108.800 -0.105 0.000 2.611 32 G HA2 0.521 4.451 3.960 -0.050 0.000 0.273 32 G HA3 0.521 4.451 3.960 -0.050 0.000 0.273 32 G C 0.167 175.000 174.900 -0.113 0.000 1.305 32 G CA -0.003 45.046 45.100 -0.085 0.000 1.010 32 G HN 0.493 nan 8.290 nan 0.000 0.509 33 A N -0.993 121.795 122.820 -0.053 0.000 2.565 33 A HA 0.336 4.626 4.320 -0.050 0.000 0.237 33 A C -0.265 177.280 177.584 -0.066 0.000 1.053 33 A CA 0.018 52.058 52.037 0.006 0.000 0.755 33 A CB -0.129 18.882 19.000 0.018 0.000 0.980 33 A HN 0.494 nan 8.150 nan 0.000 0.506 34 W N 1.132 122.364 121.300 -0.114 0.000 2.150 34 W HA 0.374 5.028 4.660 -0.010 0.000 0.341 34 W C 1.313 177.721 176.519 -0.185 0.000 1.276 34 W CA 0.602 57.816 57.345 -0.219 0.000 1.238 34 W CB 0.371 29.692 29.460 -0.231 0.000 1.128 34 W HN 0.869 nan 8.180 nan 0.000 0.581 35 T N -0.770 113.722 114.554 -0.103 0.000 2.856 35 T HA 0.050 4.370 4.350 -0.050 0.000 0.329 35 T C 0.288 175.112 174.700 0.207 0.000 1.094 35 T CA -0.601 61.475 62.100 -0.040 0.000 1.112 35 T CB 0.129 68.908 68.868 -0.148 0.000 1.009 35 T HN 0.347 nan 8.240 nan 0.000 0.550 36 T N 3.152 117.776 114.554 0.116 0.000 2.870 36 T HA 0.257 4.577 4.350 -0.050 0.000 0.300 36 T C 0.730 175.485 174.700 0.092 0.000 0.989 36 T CA -0.511 61.649 62.100 0.101 0.000 1.139 36 T CB -0.050 68.846 68.868 0.047 0.000 0.920 36 T HN 0.422 nan 8.240 nan 0.000 0.537 37 L N 5.768 126.998 121.223 0.011 0.000 2.506 37 L HA 0.133 4.443 4.340 -0.050 0.000 0.281 37 L C -0.523 176.284 176.870 -0.104 0.000 1.228 37 L CA -1.196 53.577 54.840 -0.112 0.000 0.850 37 L CB 0.178 42.147 42.059 -0.151 0.000 1.110 37 L HN 0.571 nan 8.230 nan 0.000 0.496 38 P HA 0.153 nan 4.420 nan 0.000 0.253 38 P C 0.442 177.672 177.300 -0.117 0.000 1.260 38 P CA 0.577 63.504 63.100 -0.288 0.000 0.800 38 P CB 0.536 31.888 31.700 -0.579 0.000 1.162 39 G N -0.560 108.279 108.800 0.065 0.000 2.466 39 G HA2 -0.136 3.794 3.960 -0.050 0.000 0.316 39 G HA3 -0.136 3.794 3.960 -0.050 0.000 0.316 39 G C -1.189 173.888 174.900 0.295 0.000 1.270 39 G CA -0.583 44.663 45.100 0.243 0.000 0.982 39 G HN 0.011 nan 8.290 nan 0.000 0.506 40 V N 3.045 123.135 119.914 0.293 0.000 2.461 40 V HA 0.465 4.556 4.120 -0.050 0.000 0.275 40 V C -1.557 174.626 176.094 0.148 0.000 1.047 40 V CA -0.801 61.642 62.300 0.238 0.000 0.955 40 V CB 1.387 33.361 31.823 0.251 0.000 0.988 40 V HN 0.632 nan 8.190 nan 0.000 0.471 41 P HA 0.187 nan 4.420 nan 0.000 0.268 41 P C -0.643 176.598 177.300 -0.099 0.000 1.204 41 P CA -0.075 62.838 63.100 -0.313 0.000 0.768 41 P CB 0.504 32.057 31.700 -0.244 0.000 0.842 42 L N 2.674 123.855 121.223 -0.071 0.000 2.334 42 L HA 0.409 4.720 4.340 -0.050 0.000 0.277 42 L C 1.241 178.117 176.870 0.010 0.000 1.075 42 L CA -0.098 54.757 54.840 0.023 0.000 0.804 42 L CB 0.747 42.885 42.059 0.133 0.000 1.174 42 L HN 0.396 nan 8.230 nan 0.000 0.438 43 T N -0.810 113.749 114.554 0.008 0.000 2.944 43 T HA 0.339 4.659 4.350 -0.050 0.000 0.284 43 T C -0.111 174.606 174.700 0.027 0.000 1.010 43 T CA -1.107 60.999 62.100 0.011 0.000 1.025 43 T CB 1.152 70.019 68.868 -0.003 0.000 1.079 43 T HN 0.376 nan 8.240 nan 0.000 0.516 44 K N 1.656 122.075 120.400 0.031 0.000 2.491 44 K HA 0.120 4.410 4.320 -0.050 0.000 0.279 44 K C 0.866 177.494 176.600 0.047 0.000 1.026 44 K CA -0.174 56.140 56.287 0.045 0.000 1.070 44 K CB 0.229 32.748 32.500 0.032 0.000 0.887 44 K HN 0.830 nan 8.250 nan 0.000 0.481 45 S N 2.153 117.911 115.700 0.097 0.000 2.671 45 S HA 0.081 4.521 4.470 -0.050 0.000 0.272 45 S C 1.018 175.650 174.600 0.053 0.000 1.174 45 S CA -0.451 57.820 58.200 0.117 0.000 1.004 45 S CB 1.123 64.516 63.200 0.321 0.000 1.077 45 S HN 0.726 nan 8.310 nan 0.000 0.553 46 E N -0.530 119.645 120.200 -0.041 0.000 2.511 46 E HA -0.038 4.282 4.350 -0.050 0.000 0.196 46 E C -0.844 175.501 176.600 -0.425 0.000 1.066 46 E CA 0.430 56.665 56.400 -0.275 0.000 0.871 46 E CB -0.438 29.018 29.700 -0.406 0.000 0.863 46 E HN 0.701 nan 8.360 nan 0.000 0.520 47 Y N 1.228 121.585 120.300 0.095 0.000 2.364 47 Y HA 0.316 4.836 4.550 -0.050 0.000 0.340 47 Y C 0.335 176.329 175.900 0.157 0.000 0.975 47 Y CA -1.490 56.654 58.100 0.073 0.000 1.089 47 Y CB 1.332 39.767 38.460 -0.043 0.000 1.192 47 Y HN -0.090 nan 8.280 nan 0.000 0.454 48 E N 1.426 121.783 120.200 0.263 0.000 2.414 48 E HA 0.283 4.603 4.350 -0.050 0.000 0.263 48 E C 1.027 177.743 176.600 0.193 0.000 1.000 48 E CA 1.185 57.687 56.400 0.169 0.000 0.914 48 E CB 0.258 30.021 29.700 0.105 0.000 0.948 48 E HN 0.969 nan 8.360 nan 0.000 0.444 49 G N 3.138 111.971 108.800 0.056 0.000 2.184 49 G HA2 -0.302 3.629 3.960 -0.050 0.000 0.264 49 G HA3 -0.302 3.629 3.960 -0.050 0.000 0.264 49 G C -0.554 174.168 174.900 -0.297 0.000 0.975 49 G CA 0.576 45.600 45.100 -0.126 0.000 0.642 49 G HN 0.513 nan 8.290 nan 0.000 0.536 50 Y N -0.390 119.918 120.300 0.013 0.000 2.409 50 Y HA 0.574 5.094 4.550 -0.050 0.000 0.343 50 Y C 0.598 176.550 175.900 0.087 0.000 0.973 50 Y CA -0.560 57.570 58.100 0.049 0.000 1.064 50 Y CB 2.186 40.752 38.460 0.176 0.000 1.207 50 Y HN 0.508 nan 8.280 nan 0.000 0.452 51 V N 0.590 120.625 119.914 0.202 0.000 2.975 51 V HA 0.830 4.920 4.120 -0.050 0.000 0.318 51 V C -0.822 175.353 176.094 0.135 0.000 1.077 51 V CA -1.076 61.320 62.300 0.159 0.000 1.000 51 V CB 1.828 33.736 31.823 0.142 0.000 1.066 51 V HN 0.838 nan 8.190 nan 0.000 0.452 52 K N 0.899 121.303 120.400 0.007 0.000 2.533 52 K HA 0.898 5.188 4.320 -0.050 0.000 0.272 52 K C -2.035 174.489 176.600 -0.126 0.000 0.985 52 K CA -0.882 55.303 56.287 -0.171 0.000 0.876 52 K CB 2.560 34.755 32.500 -0.508 0.000 1.452 52 K HN 0.861 nan 8.250 nan 0.000 0.439 53 V N 0.424 120.231 119.914 -0.178 0.000 3.048 53 V HA 0.479 4.569 4.120 -0.050 0.000 0.303 53 V C -1.740 174.249 176.094 -0.175 0.000 1.214 53 V CA -0.245 61.973 62.300 -0.138 0.000 0.984 53 V CB 2.698 34.467 31.823 -0.090 0.000 1.054 53 V HN 0.964 nan 8.190 nan 0.000 0.430 54 T N 7.080 121.555 114.554 -0.131 0.000 2.791 54 T HA 0.562 4.882 4.350 -0.050 0.000 0.288 54 T C -0.640 173.997 174.700 -0.105 0.000 0.999 54 T CA -0.227 61.803 62.100 -0.116 0.000 0.952 54 T CB 0.697 69.516 68.868 -0.082 0.000 0.938 54 T HN 0.414 nan 8.240 nan 0.000 0.444 55 I N 3.022 123.506 120.570 -0.144 0.000 2.304 55 I HA 0.252 4.392 4.170 -0.050 0.000 0.291 55 I C 0.880 176.951 176.117 -0.077 0.000 1.018 55 I CA -1.040 60.174 61.300 -0.142 0.000 1.260 55 I CB 0.718 38.529 38.000 -0.314 0.000 1.390 55 I HN 0.712 nan 8.210 nan 0.000 0.475 56 E N 4.947 125.127 120.200 -0.033 0.000 2.585 56 E HA 0.308 4.628 4.350 -0.050 0.000 0.252 56 E C -0.615 175.979 176.600 -0.010 0.000 0.981 56 E CA 0.056 56.447 56.400 -0.014 0.000 0.943 56 E CB 0.543 30.244 29.700 0.001 0.000 0.923 56 E HN 0.777 nan 8.360 nan 0.000 0.486 57 A N 4.618 127.433 122.820 -0.009 0.000 2.606 57 A HA 0.408 4.698 4.320 -0.050 0.000 0.293 57 A C -0.937 176.648 177.584 0.003 0.000 1.082 57 A CA -0.807 51.229 52.037 -0.003 0.000 0.685 57 A CB 1.360 20.355 19.000 -0.009 0.000 1.284 57 A HN 0.674 nan 8.150 nan 0.000 0.408 58 E N 0.485 120.688 120.200 0.006 0.000 2.280 58 E HA 0.300 4.620 4.350 -0.050 0.000 0.261 58 E C -0.248 176.359 176.600 0.011 0.000 1.088 58 E CA -0.656 55.748 56.400 0.007 0.000 0.915 58 E CB 0.886 30.590 29.700 0.007 0.000 1.141 58 E HN 0.708 nan 8.360 nan 0.000 0.433 59 E N 0.064 120.271 120.200 0.011 0.000 2.653 59 E HA -0.128 4.192 4.350 -0.050 0.000 0.264 59 E C 0.354 176.964 176.600 0.018 0.000 0.949 59 E CA 0.962 57.371 56.400 0.015 0.000 0.953 59 E CB 0.013 29.721 29.700 0.013 0.000 0.925 59 E HN 0.735 nan 8.360 nan 0.000 0.475 60 G N 3.186 112.001 108.800 0.024 0.000 2.198 60 G HA2 -0.282 3.649 3.960 -0.050 0.000 0.260 60 G HA3 -0.282 3.649 3.960 -0.050 0.000 0.260 60 G C 0.091 175.006 174.900 0.025 0.000 1.025 60 G CA 0.420 45.537 45.100 0.027 0.000 0.769 60 G HN 0.492 nan 8.290 nan 0.000 0.507 61 S N -0.911 114.805 115.700 0.026 0.000 2.632 61 S HA 0.672 5.112 4.470 -0.050 0.000 0.267 61 S C 0.212 174.831 174.600 0.031 0.000 1.276 61 S CA -0.058 58.154 58.200 0.021 0.000 0.998 61 S CB 1.847 65.055 63.200 0.012 0.000 0.953 61 S HN 0.629 nan 8.310 nan 0.000 0.547 62 Q N 0.093 119.904 119.800 0.019 0.000 2.418 62 Q HA 0.630 4.940 4.340 -0.050 0.000 0.282 62 Q C -2.056 173.947 176.000 0.006 0.000 1.044 62 Q CA -0.820 54.998 55.803 0.026 0.000 0.813 62 Q CB 1.380 30.130 28.738 0.020 0.000 1.428 62 Q HN 0.564 nan 8.270 nan 0.000 0.402 63 L N -1.298 119.941 121.223 0.026 0.000 2.350 63 L HA 0.763 5.073 4.340 -0.050 0.000 0.260 63 L C -1.276 175.615 176.870 0.034 0.000 1.015 63 L CA -0.807 54.026 54.840 -0.011 0.000 0.821 63 L CB 2.025 44.046 42.059 -0.064 0.000 1.370 63 L HN 0.467 nan 8.230 nan 0.000 0.416 64 R N 1.131 121.593 120.500 -0.063 0.000 2.445 64 R HA 0.927 5.237 4.340 -0.050 0.000 0.308 64 R C -0.970 175.345 176.300 0.025 0.000 0.961 64 R CA -0.544 55.560 56.100 0.006 0.000 0.862 64 R CB 2.010 32.298 30.300 -0.020 0.000 1.144 64 R HN 0.994 nan 8.270 nan 0.000 0.447 65 A N 1.568 124.543 122.820 0.257 0.000 2.475 65 A HA 0.863 5.154 4.320 -0.050 0.000 0.301 65 A C -1.429 176.359 177.584 0.339 0.000 1.059 65 A CA -0.688 51.490 52.037 0.235 0.000 0.710 65 A CB 1.989 21.037 19.000 0.079 0.000 1.288 65 A HN 0.716 nan 8.150 nan 0.000 0.408 66 A N 1.053 124.055 122.820 0.303 0.000 2.393 66 A HA 0.809 5.100 4.320 -0.050 0.000 0.306 66 A C -1.222 176.561 177.584 0.332 0.000 1.050 66 A CA -0.404 51.923 52.037 0.483 0.000 0.724 66 A CB 0.613 19.954 19.000 0.569 0.000 1.248 66 A HN 0.707 nan 8.150 nan 0.000 0.424 67 F N 2.533 122.816 119.950 0.555 0.000 2.425 67 F HA 0.557 5.059 4.527 -0.042 0.000 0.331 67 F C 0.926 176.900 175.800 0.290 0.000 1.085 67 F CA -0.116 58.084 58.000 0.334 0.000 1.028 67 F CB 1.842 40.842 39.000 0.000 0.000 1.177 67 F HN 0.772 nan 8.300 nan 0.000 0.487 68 N N 0.322 119.092 118.700 0.117 0.000 2.610 68 N HA 0.161 4.871 4.740 -0.050 0.000 0.264 68 N C -1.168 173.931 175.510 -0.686 0.000 1.348 68 N CA -0.836 51.844 53.050 -0.616 0.000 0.819 68 N CB 1.554 39.055 38.487 -1.643 0.000 1.521 68 N HN 0.754 nan 8.380 nan 0.000 0.497 69 N N -1.275 116.652 118.700 -1.288 0.000 2.314 69 N HA 0.188 4.898 4.740 -0.050 0.000 0.200 69 N C 0.981 176.270 175.510 -0.369 0.000 1.135 69 N CA 0.239 52.653 53.050 -1.059 0.000 0.835 69 N CB 0.039 37.475 38.487 -1.751 0.000 0.989 69 N HN 0.878 nan 8.380 nan 0.000 0.478 70 G N -0.363 108.239 108.800 -0.330 0.000 2.245 70 G HA2 -0.308 3.622 3.960 -0.050 0.000 0.264 70 G HA3 -0.308 3.622 3.960 -0.050 0.000 0.264 70 G C 0.550 175.272 174.900 -0.296 0.000 0.985 70 G CA 0.470 45.385 45.100 -0.309 0.000 0.625 70 G HN 0.428 nan 8.290 nan 0.000 0.536 71 S N -0.504 115.018 115.700 -0.297 0.000 2.941 71 S HA 0.507 4.947 4.470 -0.050 0.000 0.251 71 S C 1.442 175.924 174.600 -0.196 0.000 1.029 71 S CA 1.059 59.138 58.200 -0.201 0.000 1.062 71 S CB 0.650 63.774 63.200 -0.127 0.000 0.977 71 S HN 2.136 nan 8.310 nan 0.000 0.552 72 G N 1.760 110.399 108.800 -0.269 0.000 2.195 72 G HA2 -0.233 3.697 3.960 -0.050 0.000 0.224 72 G HA3 -0.233 3.697 3.960 -0.050 0.000 0.224 72 G C -0.073 174.766 174.900 -0.101 0.000 0.990 72 G CA -0.222 44.806 45.100 -0.120 0.000 0.639 72 G HN 0.494 nan 8.290 nan 0.000 0.514 73 Q N -0.187 119.429 119.800 -0.306 0.000 2.274 73 Q HA 0.527 4.838 4.340 -0.050 0.000 0.256 73 Q C -0.677 175.119 176.000 -0.340 0.000 0.927 73 Q CA -0.784 54.911 55.803 -0.180 0.000 0.939 73 Q CB 0.552 29.182 28.738 -0.181 0.000 1.201 73 Q HN 0.366 nan 8.270 nan 0.000 0.426 74 W N 1.825 123.200 121.300 0.126 0.000 2.647 74 W HA 0.326 4.963 4.660 -0.039 0.000 0.353 74 W C -0.530 176.305 176.519 0.527 0.000 1.080 74 W CA -0.493 57.024 57.345 0.286 0.000 1.208 74 W CB 1.355 30.924 29.460 0.182 0.000 1.396 74 W HN 0.505 nan 8.180 nan 0.000 0.573 75 D N 1.713 122.659 120.400 0.910 0.000 2.389 75 D HA 0.114 4.724 4.640 -0.050 0.000 0.256 75 D C -0.186 176.593 176.300 0.798 0.000 1.239 75 D CA -0.395 54.066 54.000 0.769 0.000 0.925 75 D CB 0.092 41.340 40.800 0.747 0.000 1.145 75 D HN 0.420 nan 8.370 nan 0.000 0.542 76 N N 2.707 121.717 118.700 0.517 0.000 2.338 76 N HA 0.112 4.822 4.740 -0.050 0.000 0.251 76 N C -0.127 175.341 175.510 -0.070 0.000 1.199 76 N CA -0.538 52.687 53.050 0.291 0.000 0.879 76 N CB -0.173 38.427 38.487 0.188 0.000 1.159 76 N HN 0.235 nan 8.380 nan 0.000 0.514 77 N N 2.056 120.634 118.700 -0.203 0.000 2.708 77 N HA -0.231 4.480 4.740 -0.050 0.000 0.255 77 N C -0.812 174.597 175.510 -0.170 0.000 1.046 77 N CA 0.874 53.646 53.050 -0.464 0.000 0.715 77 N CB -1.045 36.749 38.487 -1.156 0.000 0.895 77 N HN 0.368 nan 8.380 nan 0.000 0.545 78 Q N -1.856 117.924 119.800 -0.032 0.000 2.457 78 Q HA -0.205 4.105 4.340 -0.050 0.000 0.283 78 Q C 1.255 177.235 176.000 -0.033 0.000 1.234 78 Q CA 2.058 57.855 55.803 -0.010 0.000 0.877 78 Q CB -2.221 26.511 28.738 -0.011 0.000 1.250 78 Q HN 1.492 nan 8.270 nan 0.000 0.481 79 G N -0.628 108.149 108.800 -0.038 0.000 2.184 79 G HA2 -0.416 3.514 3.960 -0.050 0.000 0.264 79 G HA3 -0.416 3.514 3.960 -0.050 0.000 0.264 79 G C 0.914 175.773 174.900 -0.068 0.000 0.975 79 G CA 0.748 45.814 45.100 -0.056 0.000 0.642 79 G HN 0.482 nan 8.290 nan 0.000 0.536 80 R N 0.540 120.989 120.500 -0.085 0.000 2.246 80 R HA 0.226 4.537 4.340 -0.050 0.000 0.199 80 R C 0.479 176.744 176.300 -0.058 0.000 0.984 80 R CA 0.334 56.390 56.100 -0.074 0.000 1.015 80 R CB -0.043 30.204 30.300 -0.088 0.000 0.930 80 R HN 0.513 nan 8.270 nan 0.000 0.475 81 D N -1.305 119.040 120.400 -0.091 0.000 10.957 81 D HA -0.235 4.375 4.640 -0.050 0.000 0.361 81 D C -0.950 175.271 176.300 -0.133 0.000 3.111 81 D CA 1.023 55.007 54.000 -0.027 0.000 2.605 81 D CB -0.384 40.527 40.800 0.185 0.000 1.159 81 D HN 0.009 nan 8.370 nan 0.000 0.941 82 Y N 0.133 120.533 120.300 0.167 0.000 2.330 82 Y HA 0.306 4.826 4.550 -0.050 0.000 0.336 82 Y C 0.693 176.545 175.900 -0.080 0.000 1.036 82 Y CA -0.426 57.691 58.100 0.027 0.000 1.125 82 Y CB 1.104 39.685 38.460 0.202 0.000 1.194 82 Y HN 0.018 nan 8.280 nan 0.000 0.469 83 D N 4.097 124.423 120.400 -0.123 0.000 2.280 83 D HA 0.288 4.899 4.640 -0.050 0.000 0.236 83 D C -1.118 174.947 176.300 -0.391 0.000 1.082 83 D CA 0.003 53.917 54.000 -0.144 0.000 0.834 83 D CB 0.972 41.715 40.800 -0.095 0.000 1.100 83 D HN 0.263 nan 8.370 nan 0.000 0.486 84 F N 0.869 120.792 119.950 -0.045 0.000 2.518 84 F HA 0.214 4.709 4.527 -0.053 0.000 0.323 84 F C 0.915 176.663 175.800 -0.086 0.000 1.129 84 F CA -0.842 57.071 58.000 -0.145 0.000 0.920 84 F CB 1.687 40.647 39.000 -0.068 0.000 1.160 84 F HN 0.094 nan 8.300 nan 0.000 0.440 85 S N 0.936 116.694 115.700 0.096 0.000 2.693 85 S HA 0.523 4.963 4.470 -0.050 0.000 0.276 85 S C -0.060 174.689 174.600 0.248 0.000 1.192 85 S CA -0.926 57.370 58.200 0.161 0.000 0.994 85 S CB 1.210 64.495 63.200 0.141 0.000 1.012 85 S HN 0.493 nan 8.310 nan 0.000 0.550 86 S N 1.058 116.847 115.700 0.149 0.000 2.573 86 S HA 0.500 4.941 4.470 -0.050 0.000 0.297 86 S C 0.811 175.493 174.600 0.137 0.000 1.280 86 S CA 0.696 58.964 58.200 0.113 0.000 1.061 86 S CB -0.686 62.553 63.200 0.064 0.000 0.812 86 S HN 1.622 nan 8.310 nan 0.000 0.500 87 G N 1.348 110.197 108.800 0.082 0.000 2.352 87 G HA2 -0.018 3.912 3.960 -0.050 0.000 0.324 87 G HA3 -0.018 3.912 3.960 -0.050 0.000 0.324 87 G C -1.286 173.605 174.900 -0.015 0.000 1.249 87 G CA -0.593 44.511 45.100 0.007 0.000 1.053 87 G HN 0.892 nan 8.290 nan 0.000 0.492 88 V N 1.235 121.057 119.914 -0.154 0.000 2.459 88 V HA 0.785 4.876 4.120 -0.050 0.000 0.295 88 V C -0.081 175.832 176.094 -0.303 0.000 1.029 88 V CA -0.494 61.761 62.300 -0.075 0.000 0.874 88 V CB 1.418 33.253 31.823 0.019 0.000 0.985 88 V HN 0.903 nan 8.190 nan 0.000 0.438 89 H N 0.814 120.007 119.070 0.205 0.000 2.946 89 H HA 0.718 5.244 4.556 -0.048 0.000 0.365 89 H C -0.570 174.926 175.328 0.280 0.000 1.197 89 H CA -0.576 55.618 56.048 0.243 0.000 1.131 89 H CB 2.085 32.077 29.762 0.382 0.000 1.849 89 H HN 0.577 nan 8.280 nan 0.000 0.555 90 T N 2.111 116.878 114.554 0.355 0.000 2.824 90 T HA 0.359 4.679 4.350 -0.050 0.000 0.282 90 T C -1.113 173.764 174.700 0.295 0.000 0.993 90 T CA -0.660 61.612 62.100 0.286 0.000 0.967 90 T CB 0.994 69.900 68.868 0.064 0.000 0.960 90 T HN 0.292 nan 8.240 nan 0.000 0.441 91 L N 3.669 125.078 121.223 0.310 0.000 2.287 91 L HA 0.865 5.176 4.340 -0.050 0.000 0.287 91 L C -0.726 176.207 176.870 0.106 0.000 1.022 91 L CA -0.461 54.489 54.840 0.183 0.000 0.814 91 L CB 0.492 42.633 42.059 0.136 0.000 1.217 91 L HN 0.752 nan 8.230 nan 0.000 0.420 92 A N 3.402 126.249 122.820 0.044 0.000 2.408 92 A HA 0.593 4.883 4.320 -0.050 0.000 0.295 92 A C -0.576 176.983 177.584 -0.041 0.000 1.040 92 A CA -0.440 51.572 52.037 -0.041 0.000 0.707 92 A CB 0.652 19.675 19.000 0.038 0.000 1.235 92 A HN 0.812 nan 8.150 nan 0.000 0.418 93 D N 1.813 122.158 120.400 -0.092 0.000 2.689 93 D HA -0.205 4.405 4.640 -0.050 0.000 0.237 93 D C 1.149 177.478 176.300 0.048 0.000 1.148 93 D CA 2.555 56.533 54.000 -0.036 0.000 0.656 93 D CB -1.226 39.549 40.800 -0.042 0.000 1.050 93 D HN 2.110 nan 8.370 nan 0.000 0.426 94 G N 0.137 109.001 108.800 0.107 0.000 2.162 94 G HA2 -0.361 3.569 3.960 -0.050 0.000 0.260 94 G HA3 -0.361 3.569 3.960 -0.050 0.000 0.260 94 G C 0.266 175.299 174.900 0.221 0.000 0.976 94 G CA 0.673 45.923 45.100 0.251 0.000 0.655 94 G HN 0.755 nan 8.290 nan 0.000 0.533 95 R N -0.196 120.372 120.500 0.114 0.000 2.670 95 R HA 0.787 5.097 4.340 -0.050 0.000 0.289 95 R C -0.862 175.479 176.300 0.068 0.000 0.965 95 R CA -1.170 54.985 56.100 0.093 0.000 0.899 95 R CB 1.595 31.934 30.300 0.065 0.000 1.173 95 R HN 0.217 nan 8.270 nan 0.000 0.456 96 I N 3.488 124.090 120.570 0.054 0.000 2.412 96 I HA 0.422 4.562 4.170 -0.050 0.000 0.296 96 I C -0.279 175.894 176.117 0.093 0.000 0.987 96 I CA -1.022 60.315 61.300 0.063 0.000 1.180 96 I CB 1.725 39.675 38.000 -0.084 0.000 1.340 96 I HN 0.386 nan 8.210 nan 0.000 0.455 97 L N 3.895 125.206 121.223 0.146 0.000 2.371 97 L HA 0.448 4.759 4.340 -0.050 0.000 0.262 97 L C 0.035 177.029 176.870 0.206 0.000 1.006 97 L CA -0.709 54.211 54.840 0.133 0.000 0.818 97 L CB 2.305 44.400 42.059 0.060 0.000 1.354 97 L HN 0.517 nan 8.230 nan 0.000 0.415 98 S N 0.678 116.474 115.700 0.159 0.000 2.566 98 S HA 0.459 4.899 4.470 -0.050 0.000 0.280 98 S C 0.502 175.076 174.600 -0.044 0.000 1.343 98 S CA 0.644 58.850 58.200 0.009 0.000 1.036 98 S CB 0.890 64.070 63.200 -0.032 0.000 0.866 98 S HN 1.028 nan 8.310 nan 0.000 0.526 99 G N 1.827 110.563 108.800 -0.106 0.000 2.593 99 G HA2 -0.177 3.753 3.960 -0.050 0.000 0.237 99 G HA3 -0.177 3.753 3.960 -0.050 0.000 0.237 99 G C -0.099 174.707 174.900 -0.156 0.000 1.312 99 G CA -0.271 44.763 45.100 -0.109 0.000 0.896 99 G HN 1.184 nan 8.290 nan 0.000 0.574 100 T N -0.586 113.792 114.554 -0.294 0.000 2.897 100 T HA 0.687 5.007 4.350 -0.050 0.000 0.278 100 T C -2.592 171.708 174.700 -0.667 0.000 0.981 100 T CA -1.062 60.667 62.100 -0.618 0.000 0.973 100 T CB 1.625 70.135 68.868 -0.597 0.000 1.092 100 T HN 0.556 nan 8.240 nan 0.000 0.543 101 P HA 0.145 nan 4.420 nan 0.000 0.265 101 P C -0.013 176.914 177.300 -0.622 0.000 1.187 101 P CA -0.120 62.407 63.100 -0.955 0.000 0.766 101 P CB 0.394 31.168 31.700 -1.543 0.000 0.820 102 K N 0.000 120.189 120.400 -0.352 0.000 2.780 102 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 102 K CA 0.000 56.156 56.287 -0.219 0.000 0.838 102 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543