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 2d04_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 N N 0.393 119.124 118.700 0.052 0.000 2.307 2 N HA 0.128 4.868 4.740 0.001 0.000 0.248 2 N C -0.534 175.023 175.510 0.079 0.000 1.322 2 N CA 0.013 53.103 53.050 0.066 0.000 0.861 2 N CB 1.296 39.828 38.487 0.074 0.000 1.303 2 N HN -0.107 nan 8.380 nan 0.000 0.498 3 V N 0.919 120.877 119.914 0.073 0.000 2.962 3 V HA 0.625 4.746 4.120 0.001 0.000 0.313 3 V C -1.093 175.050 176.094 0.082 0.000 1.099 3 V CA -0.949 61.404 62.300 0.088 0.000 0.971 3 V CB 2.492 34.363 31.823 0.080 0.000 1.028 3 V HN 0.208 nan 8.190 nan 0.000 0.430 4 L N 3.670 124.952 121.223 0.098 0.000 2.666 4 L HA 0.545 4.886 4.340 0.001 0.000 0.258 4 L C -1.058 175.878 176.870 0.110 0.000 0.991 4 L CA 0.079 54.972 54.840 0.089 0.000 0.916 4 L CB 1.005 43.108 42.059 0.072 0.000 1.199 4 L HN 0.568 nan 8.230 nan 0.000 0.439 5 L N 2.419 123.703 121.223 0.103 0.000 2.467 5 L HA 0.321 4.661 4.340 0.001 0.000 0.270 5 L C 0.654 177.595 176.870 0.118 0.000 1.205 5 L CA -0.161 54.746 54.840 0.113 0.000 0.828 5 L CB 0.919 43.031 42.059 0.088 0.000 1.101 5 L HN 0.741 nan 8.230 nan 0.000 0.479 6 S N 0.902 116.689 115.700 0.145 0.000 2.423 6 S HA 0.471 4.942 4.470 0.001 0.000 0.302 6 S C 0.813 175.476 174.600 0.106 0.000 1.143 6 S CA -0.048 58.236 58.200 0.140 0.000 1.080 6 S CB 0.655 63.975 63.200 0.200 0.000 1.081 6 S HN 1.021 nan 8.310 nan 0.000 0.522 7 G N 2.214 111.067 108.800 0.088 0.000 2.559 7 G HA2 -0.115 3.846 3.960 0.001 0.000 0.202 7 G HA3 -0.115 3.846 3.960 0.001 0.000 0.202 7 G C -0.170 174.769 174.900 0.066 0.000 0.992 7 G CA -0.664 44.478 45.100 0.070 0.000 0.764 7 G HN 0.600 nan 8.290 nan 0.000 0.525 8 Q N 0.174 120.016 119.800 0.070 0.000 2.169 8 Q HA 0.758 5.098 4.340 0.001 0.000 0.234 8 Q C -0.524 175.496 176.000 0.034 0.000 0.980 8 Q CA -0.147 55.693 55.803 0.061 0.000 0.941 8 Q CB 1.558 30.336 28.738 0.065 0.000 1.199 8 Q HN 0.174 nan 8.270 nan 0.000 0.496 9 T N 0.786 115.334 114.554 -0.010 0.000 2.916 9 T HA 0.420 4.771 4.350 0.001 0.000 0.305 9 T C -1.652 172.906 174.700 -0.237 0.000 1.119 9 T CA -0.650 61.359 62.100 -0.152 0.000 1.008 9 T CB 1.174 69.844 68.868 -0.330 0.000 1.129 9 T HN 0.269 nan 8.240 nan 0.000 0.480 10 L N 4.047 125.126 121.223 -0.241 0.000 2.301 10 L HA 0.398 4.739 4.340 0.001 0.000 0.278 10 L C 0.100 176.806 176.870 -0.274 0.000 1.022 10 L CA -0.363 54.398 54.840 -0.131 0.000 0.854 10 L CB -0.052 41.998 42.059 -0.015 0.000 1.226 10 L HN 0.671 nan 8.230 nan 0.000 0.429 11 H N 2.423 121.426 119.070 -0.112 0.000 2.767 11 H HA 0.231 4.787 4.556 0.000 0.000 0.380 11 H C 0.406 175.539 175.328 -0.324 0.000 1.409 11 H CA 0.210 56.053 56.048 -0.341 0.000 1.463 11 H CB 0.605 30.030 29.762 -0.563 0.000 1.514 11 H HN 0.721 nan 8.280 nan 0.000 0.619 12 A N 1.358 124.121 122.820 -0.094 0.000 2.573 12 A HA -0.041 4.279 4.320 0.001 0.000 0.250 12 A C 0.369 177.973 177.584 0.034 0.000 1.049 12 A CA 0.326 52.351 52.037 -0.021 0.000 0.767 12 A CB -0.440 18.565 19.000 0.008 0.000 0.965 12 A HN 0.803 nan 8.150 nan 0.000 0.514 13 D N -0.253 120.203 120.400 0.093 0.000 3.028 13 D HA -0.147 4.494 4.640 0.001 0.000 0.207 13 D C 0.123 176.566 176.300 0.237 0.000 1.100 13 D CA 1.810 55.895 54.000 0.141 0.000 0.995 13 D CB -1.986 38.884 40.800 0.117 0.000 1.108 13 D HN 0.925 nan 8.370 nan 0.000 0.421 14 H N -0.081 119.013 119.070 0.039 0.000 2.629 14 H HA 0.459 5.016 4.556 0.000 0.000 0.357 14 H C 0.712 176.049 175.328 0.016 0.000 1.121 14 H CA 0.388 56.456 56.048 0.034 0.000 1.406 14 H CB 0.971 30.766 29.762 0.055 0.000 1.456 14 H HN 0.080 nan 8.280 nan 0.000 0.579 15 S N 2.337 118.081 115.700 0.074 0.000 2.661 15 S HA 0.481 4.952 4.470 0.001 0.000 0.285 15 S C -0.710 173.906 174.600 0.026 0.000 1.138 15 S CA -1.091 57.136 58.200 0.046 0.000 0.855 15 S CB 1.721 64.942 63.200 0.035 0.000 1.136 15 S HN 0.357 nan 8.310 nan 0.000 0.484 16 L N 1.087 122.326 121.223 0.027 0.000 2.334 16 L HA 0.592 4.932 4.340 0.001 0.000 0.275 16 L C -0.139 176.762 176.870 0.051 0.000 1.036 16 L CA -0.380 54.479 54.840 0.032 0.000 0.807 16 L CB 1.508 43.580 42.059 0.021 0.000 1.231 16 L HN 0.647 nan 8.230 nan 0.000 0.438 17 Q N 1.848 121.681 119.800 0.056 0.000 2.289 17 Q HA 0.694 5.035 4.340 0.001 0.000 0.270 17 Q C -1.607 174.442 176.000 0.083 0.000 1.038 17 Q CA -0.620 55.224 55.803 0.068 0.000 0.812 17 Q CB 2.821 31.581 28.738 0.036 0.000 1.300 17 Q HN 0.723 nan 8.270 nan 0.000 0.427 18 A N 2.013 124.906 122.820 0.122 0.000 2.476 18 A HA 0.702 5.023 4.320 0.001 0.000 0.280 18 A C 0.414 178.098 177.584 0.167 0.000 1.081 18 A CA 0.329 52.446 52.037 0.133 0.000 0.753 18 A CB 0.844 19.931 19.000 0.144 0.000 1.248 18 A HN 0.954 nan 8.150 nan 0.000 0.424 19 G N 1.963 110.829 108.800 0.110 0.000 3.099 19 G HA2 -0.034 3.926 3.960 0.001 0.000 0.331 19 G HA3 -0.034 3.926 3.960 0.001 0.000 0.331 19 G C 1.232 176.161 174.900 0.049 0.000 1.216 19 G CA 1.597 46.755 45.100 0.096 0.000 0.977 19 G HN 2.333 nan 8.290 nan 0.000 0.600 20 A N -1.056 121.775 122.820 0.018 0.000 2.508 20 A HA 0.691 5.011 4.320 0.001 0.000 0.250 20 A C 0.215 177.600 177.584 -0.331 0.000 1.208 20 A CA 0.216 52.140 52.037 -0.187 0.000 0.960 20 A CB 0.452 19.268 19.000 -0.308 0.000 1.099 20 A HN 0.646 nan 8.150 nan 0.000 0.542 21 Y N 0.110 120.451 120.300 0.069 0.000 2.342 21 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 21 Y C 0.306 176.263 175.900 0.095 0.000 1.067 21 Y CA -0.187 57.970 58.100 0.095 0.000 1.128 21 Y CB 1.757 40.271 38.460 0.090 0.000 1.200 21 Y HN -0.016 nan 8.280 nan 0.000 0.464 22 T N 4.769 119.473 114.554 0.250 0.000 2.840 22 T HA 0.406 4.756 4.350 0.001 0.000 0.287 22 T C -1.442 173.414 174.700 0.260 0.000 0.991 22 T CA -0.557 61.656 62.100 0.188 0.000 0.964 22 T CB 0.813 69.739 68.868 0.096 0.000 0.954 22 T HN 0.393 nan 8.240 nan 0.000 0.438 23 L N 3.810 125.121 121.223 0.147 0.000 2.298 23 L HA 0.686 5.027 4.340 0.001 0.000 0.284 23 L C -0.488 176.420 176.870 0.063 0.000 1.013 23 L CA 0.189 55.074 54.840 0.074 0.000 0.824 23 L CB 1.358 43.343 42.059 -0.122 0.000 1.221 23 L HN 0.555 nan 8.230 nan 0.000 0.418 24 T N 6.018 120.647 114.554 0.125 0.000 2.807 24 T HA 0.448 4.798 4.350 0.001 0.000 0.279 24 T C -0.647 174.083 174.700 0.050 0.000 0.993 24 T CA -0.201 61.959 62.100 0.100 0.000 0.970 24 T CB 1.268 70.228 68.868 0.155 0.000 0.950 24 T HN 0.465 nan 8.240 nan 0.000 0.441 25 I N 4.313 124.899 120.570 0.026 0.000 2.291 25 I HA 0.229 4.399 4.170 0.001 0.000 0.292 25 I C 0.374 176.508 176.117 0.028 0.000 1.064 25 I CA -0.351 60.947 61.300 -0.004 0.000 1.269 25 I CB 0.210 38.198 38.000 -0.020 0.000 1.418 25 I HN 0.581 nan 8.210 nan 0.000 0.485 26 Q N 4.421 124.236 119.800 0.024 0.000 2.394 26 Q HA 0.052 4.392 4.340 0.001 0.000 0.248 26 Q C 1.019 177.038 176.000 0.031 0.000 0.992 26 Q CA 0.056 55.882 55.803 0.039 0.000 0.888 26 Q CB 0.566 29.326 28.738 0.038 0.000 1.257 26 Q HN 0.694 nan 8.270 nan 0.000 0.462 27 N N 1.563 120.286 118.700 0.039 0.000 2.149 27 N HA -0.192 4.548 4.740 0.001 0.000 0.188 27 N C 0.482 176.017 175.510 0.042 0.000 1.019 27 N CA 1.600 54.673 53.050 0.039 0.000 0.857 27 N CB 0.208 38.716 38.487 0.035 0.000 0.997 27 N HN 0.353 nan 8.380 nan 0.000 0.426 28 K N -0.801 119.618 120.400 0.032 0.000 2.504 28 K HA 0.205 4.525 4.320 0.001 0.000 0.199 28 K C -0.109 176.502 176.600 0.017 0.000 1.028 28 K CA 0.245 56.550 56.287 0.030 0.000 1.164 28 K CB -0.041 32.471 32.500 0.021 0.000 0.877 28 K HN 0.319 nan 8.250 nan 0.000 0.508 29 c N -0.800 117.807 118.600 0.012 0.000 5.599 29 c HA -0.167 4.403 4.570 0.001 0.000 0.217 29 c C 0.262 174.315 174.090 -0.062 0.000 1.252 29 c CA -0.204 56.120 56.329 -0.008 0.000 1.189 29 c CB -2.150 40.366 42.510 0.009 0.000 2.114 29 c HN 0.683 nan 8.230 nan 0.000 0.637 30 N N 1.087 119.743 118.700 -0.073 0.000 2.419 30 N HA 0.538 5.279 4.740 0.001 0.000 0.264 30 N C -0.689 174.735 175.510 -0.144 0.000 1.031 30 N CA -0.285 52.682 53.050 -0.140 0.000 0.951 30 N CB 0.589 39.002 38.487 -0.123 0.000 1.101 30 N HN 0.382 nan 8.380 nan 0.000 0.488 31 L N 5.116 126.194 121.223 -0.241 0.000 2.315 31 L HA 0.439 4.779 4.340 0.001 0.000 0.283 31 L C -1.136 175.676 176.870 -0.096 0.000 1.089 31 L CA -0.179 54.553 54.840 -0.179 0.000 0.833 31 L CB 0.523 42.402 42.059 -0.300 0.000 1.170 31 L HN 0.310 nan 8.230 nan 0.000 0.442 32 V N 5.636 125.547 119.914 -0.006 0.000 2.540 32 V HA 0.441 4.561 4.120 0.001 0.000 0.302 32 V C -0.221 175.887 176.094 0.023 0.000 1.035 32 V CA -0.923 61.351 62.300 -0.043 0.000 0.873 32 V CB 1.788 33.513 31.823 -0.164 0.000 0.992 32 V HN 0.762 nan 8.190 nan 0.000 0.428 33 K N 4.271 124.703 120.400 0.052 0.000 2.213 33 K HA 0.582 4.903 4.320 0.001 0.000 0.270 33 K C -1.616 174.973 176.600 -0.019 0.000 1.002 33 K CA -0.346 56.035 56.287 0.156 0.000 0.868 33 K CB 0.911 33.582 32.500 0.285 0.000 1.093 33 K HN 0.547 nan 8.250 nan 0.000 0.454 34 Y N 1.216 121.611 120.300 0.159 0.000 2.621 34 Y HA 0.344 4.894 4.550 0.001 0.000 0.334 34 Y C -0.322 175.613 175.900 0.058 0.000 1.074 34 Y CA -0.871 57.288 58.100 0.098 0.000 1.149 34 Y CB 1.918 40.402 38.460 0.041 0.000 1.302 34 Y HN 0.538 nan 8.280 nan 0.000 0.501 35 Q N 1.261 121.136 119.800 0.125 0.000 2.294 35 Q HA 0.319 4.660 4.340 0.001 0.000 0.264 35 Q C -0.722 175.215 176.000 -0.104 0.000 0.992 35 Q CA -0.365 55.319 55.803 -0.199 0.000 0.747 35 Q CB 0.602 29.244 28.738 -0.160 0.000 1.262 35 Q HN 0.847 nan 8.270 nan 0.000 0.452 36 N N 2.713 121.329 118.700 -0.141 0.000 2.678 36 N HA -0.299 4.441 4.740 0.001 0.000 0.250 36 N C 0.572 176.071 175.510 -0.019 0.000 1.136 36 N CA 1.568 54.574 53.050 -0.073 0.000 0.757 36 N CB -0.828 37.615 38.487 -0.073 0.000 1.135 36 N HN 1.042 nan 8.380 nan 0.000 0.565 37 G N 0.005 108.821 108.800 0.028 0.000 2.284 37 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 37 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 37 G C -0.028 174.998 174.900 0.210 0.000 1.009 37 G CA 0.319 45.435 45.100 0.026 0.000 0.625 37 G HN 0.560 nan 8.290 nan 0.000 0.501 38 R N 1.595 122.214 120.500 0.197 0.000 2.265 38 R HA 0.489 4.829 4.340 0.001 0.000 0.314 38 R C 0.694 177.115 176.300 0.202 0.000 1.053 38 R CA -0.178 56.039 56.100 0.195 0.000 0.931 38 R CB 0.457 30.811 30.300 0.090 0.000 1.024 38 R HN 0.484 nan 8.270 nan 0.000 0.457 39 Q N 4.319 124.180 119.800 0.103 0.000 2.349 39 Q HA 0.003 4.343 4.340 0.001 0.000 0.287 39 Q C 0.463 176.407 176.000 -0.093 0.000 1.044 39 Q CA 0.568 56.206 55.803 -0.274 0.000 0.918 39 Q CB 0.624 29.178 28.738 -0.306 0.000 1.242 39 Q HN 0.849 nan 8.270 nan 0.000 0.405 40 I N -0.243 120.290 120.570 -0.063 0.000 4.864 40 I HA 0.527 4.698 4.170 0.001 0.000 0.337 40 I C -0.423 175.800 176.117 0.176 0.000 1.283 40 I CA -0.663 60.682 61.300 0.076 0.000 1.350 40 I CB 0.419 38.508 38.000 0.150 0.000 1.412 40 I HN 0.645 nan 8.210 nan 0.000 0.487 41 W N 1.868 123.116 121.300 -0.086 0.000 2.959 41 W HA 0.743 5.403 4.660 0.001 0.000 0.358 41 W C -2.012 174.441 176.519 -0.110 0.000 1.228 41 W CA -0.078 57.236 57.345 -0.050 0.000 1.183 41 W CB 1.739 31.212 29.460 0.023 0.000 1.467 41 W HN 0.124 nan 8.180 nan 0.000 0.578 42 A N 0.770 122.999 122.820 -0.984 0.000 2.586 42 A HA 0.413 4.734 4.320 0.001 0.000 0.296 42 A C 0.067 176.714 177.584 -1.562 0.000 1.040 42 A CA 0.000 51.492 52.037 -0.910 0.000 0.701 42 A CB 0.524 19.238 19.000 -0.476 0.000 1.277 42 A HN 1.095 nan 8.150 nan 0.000 0.413 43 S N 1.321 116.341 115.700 -1.134 0.000 2.481 43 S HA -0.017 4.454 4.470 0.001 0.000 0.231 43 S C 0.585 174.887 174.600 -0.498 0.000 0.996 43 S CA 0.742 58.383 58.200 -0.933 0.000 0.942 43 S CB -0.430 62.063 63.200 -1.179 0.000 0.768 43 S HN 1.234 nan 8.310 nan 0.000 0.520 44 N N 1.544 119.989 118.700 -0.426 0.000 2.708 44 N HA -0.111 4.629 4.740 0.001 0.000 0.255 44 N C 0.074 175.499 175.510 -0.141 0.000 1.046 44 N CA 1.281 54.186 53.050 -0.241 0.000 0.715 44 N CB -1.885 36.478 38.487 -0.205 0.000 0.895 44 N HN 0.859 nan 8.380 nan 0.000 0.545 45 T N -4.313 110.151 114.554 -0.149 0.000 3.393 45 T HA 0.112 4.462 4.350 0.001 0.000 0.298 45 T C -0.094 174.567 174.700 -0.065 0.000 1.004 45 T CA -0.534 61.521 62.100 -0.074 0.000 0.956 45 T CB 0.769 69.603 68.868 -0.056 0.000 1.182 45 T HN 0.122 nan 8.240 nan 0.000 0.497 46 D N 2.156 122.509 120.400 -0.078 0.000 2.488 46 D HA 0.156 4.796 4.640 0.001 0.000 0.238 46 D C 1.048 177.333 176.300 -0.025 0.000 1.138 46 D CA 0.615 54.585 54.000 -0.051 0.000 0.873 46 D CB 0.412 41.181 40.800 -0.051 0.000 1.183 46 D HN 0.380 nan 8.370 nan 0.000 0.458 47 R N 1.415 121.910 120.500 -0.008 0.000 3.840 47 R HA -0.208 4.133 4.340 0.001 0.000 0.464 47 R C 1.138 177.444 176.300 0.010 0.000 0.986 47 R CA 0.960 57.063 56.100 0.004 0.000 1.305 47 R CB -1.277 29.024 30.300 0.000 0.000 1.950 47 R HN 0.500 nan 8.270 nan 0.000 0.526 48 R N 1.011 121.516 120.500 0.008 0.000 2.328 48 R HA 0.101 4.441 4.340 0.001 0.000 0.200 48 R C 0.938 177.251 176.300 0.023 0.000 0.983 48 R CA 0.862 56.972 56.100 0.016 0.000 1.062 48 R CB 0.583 30.895 30.300 0.021 0.000 0.956 48 R HN 0.412 nan 8.270 nan 0.000 0.479 49 G N -1.139 107.679 108.800 0.030 0.000 2.327 49 G HA2 0.128 4.089 3.960 0.001 0.000 0.291 49 G HA3 0.128 4.089 3.960 0.001 0.000 0.291 49 G C -1.444 173.501 174.900 0.075 0.000 1.290 49 G CA -0.347 44.777 45.100 0.041 0.000 0.857 49 G HN 0.118 nan 8.290 nan 0.000 0.520 50 S N -2.178 113.607 115.700 0.141 0.000 2.651 50 S HA 0.722 5.192 4.470 0.001 0.000 0.279 50 S C 0.711 175.480 174.600 0.283 0.000 1.148 50 S CA 0.441 58.749 58.200 0.180 0.000 0.837 50 S CB 1.450 64.742 63.200 0.153 0.000 1.138 50 S HN 2.807 nan 8.310 nan 0.000 0.478 51 G N 0.098 108.990 108.800 0.153 0.000 2.338 51 G HA2 -0.214 3.746 3.960 0.001 0.000 0.296 51 G HA3 -0.214 3.746 3.960 0.001 0.000 0.296 51 G C 0.339 175.332 174.900 0.154 0.000 1.040 51 G CA -0.010 45.164 45.100 0.122 0.000 1.004 51 G HN 1.002 nan 8.290 nan 0.000 0.509 52 c N 0.152 118.819 118.600 0.112 0.000 2.595 52 c HA 0.848 5.419 4.570 0.001 0.000 0.384 52 c C 0.953 175.093 174.090 0.082 0.000 1.289 52 c CA -0.138 56.251 56.329 0.100 0.000 2.372 52 c CB 0.473 43.022 42.510 0.066 0.000 2.593 52 c HN 0.882 nan 8.230 nan 0.000 0.639 53 R N 2.182 122.739 120.500 0.094 0.000 2.668 53 R HA 0.764 5.105 4.340 0.001 0.000 0.272 53 R C -1.883 174.452 176.300 0.058 0.000 1.019 53 R CA -0.851 55.278 56.100 0.048 0.000 0.894 53 R CB 1.044 31.382 30.300 0.064 0.000 1.228 53 R HN 0.465 nan 8.270 nan 0.000 0.460 54 L N 0.789 122.011 121.223 -0.001 0.000 2.325 54 L HA 0.665 5.006 4.340 0.001 0.000 0.278 54 L C -1.126 175.774 176.870 0.049 0.000 1.023 54 L CA 0.305 55.163 54.840 0.029 0.000 0.811 54 L CB 2.384 44.438 42.059 -0.008 0.000 1.249 54 L HN 0.865 nan 8.230 nan 0.000 0.431 55 T N 4.726 119.346 114.554 0.111 0.000 2.916 55 T HA 0.476 4.827 4.350 0.001 0.000 0.305 55 T C -1.580 173.196 174.700 0.126 0.000 1.119 55 T CA -0.417 61.761 62.100 0.129 0.000 1.008 55 T CB 1.602 70.608 68.868 0.231 0.000 1.129 55 T HN 0.522 nan 8.240 nan 0.000 0.480 56 L N 3.447 124.736 121.223 0.108 0.000 2.265 56 L HA 0.554 4.894 4.340 0.001 0.000 0.289 56 L C -0.517 176.405 176.870 0.087 0.000 1.033 56 L CA -0.534 54.366 54.840 0.100 0.000 0.814 56 L CB 0.174 42.300 42.059 0.113 0.000 1.203 56 L HN 0.592 nan 8.230 nan 0.000 0.423 57 L N 3.054 124.310 121.223 0.056 0.000 2.472 57 L HA 0.169 4.509 4.340 0.001 0.000 0.260 57 L C 1.586 178.469 176.870 0.022 0.000 1.209 57 L CA 0.280 55.143 54.840 0.039 0.000 0.817 57 L CB 1.213 43.277 42.059 0.009 0.000 1.106 57 L HN 0.898 nan 8.230 nan 0.000 0.479 58 S N -0.693 115.033 115.700 0.042 0.000 2.547 58 S HA -0.121 4.349 4.470 0.001 0.000 0.235 58 S C 0.792 175.442 174.600 0.084 0.000 0.980 58 S CA 0.842 59.098 58.200 0.094 0.000 0.941 58 S CB -0.402 62.849 63.200 0.086 0.000 0.763 58 S HN 0.792 nan 8.310 nan 0.000 0.532 59 D N -0.673 119.687 120.400 -0.067 0.000 2.424 59 D HA 0.334 4.975 4.640 0.001 0.000 0.220 59 D C 1.301 177.218 176.300 -0.638 0.000 1.150 59 D CA 0.239 54.152 54.000 -0.145 0.000 0.831 59 D CB -0.382 40.404 40.800 -0.023 0.000 0.981 59 D HN 0.455 nan 8.370 nan 0.000 0.500 60 G N 0.428 108.652 108.800 -0.961 0.000 2.199 60 G HA2 -0.333 3.627 3.960 0.001 0.000 0.254 60 G HA3 -0.333 3.627 3.960 0.001 0.000 0.254 60 G C 0.272 174.980 174.900 -0.321 0.000 0.982 60 G CA 0.016 44.458 45.100 -1.098 0.000 0.632 60 G HN 0.607 nan 8.290 nan 0.000 0.529 61 N N 0.269 118.884 118.700 -0.142 0.000 2.492 61 N HA 0.413 5.154 4.740 0.001 0.000 0.260 61 N C -0.236 175.281 175.510 0.011 0.000 1.215 61 N CA -0.249 52.805 53.050 0.007 0.000 0.923 61 N CB 0.822 39.352 38.487 0.071 0.000 1.092 61 N HN 0.336 nan 8.380 nan 0.000 0.448 62 L N 4.455 125.699 121.223 0.035 0.000 2.287 62 L HA 0.561 4.902 4.340 0.001 0.000 0.287 62 L C -0.888 176.038 176.870 0.093 0.000 1.022 62 L CA -0.697 54.208 54.840 0.109 0.000 0.814 62 L CB 1.102 43.306 42.059 0.240 0.000 1.217 62 L HN 0.315 nan 8.230 nan 0.000 0.420 63 V N 5.922 125.867 119.914 0.052 0.000 2.841 63 V HA 0.615 4.735 4.120 0.001 0.000 0.310 63 V C -0.616 175.410 176.094 -0.114 0.000 1.090 63 V CA -0.652 61.605 62.300 -0.071 0.000 0.930 63 V CB 2.170 33.774 31.823 -0.365 0.000 1.014 63 V HN 0.643 nan 8.190 nan 0.000 0.425 64 I N 6.012 126.594 120.570 0.021 0.000 2.365 64 I HA 0.416 4.586 4.170 0.001 0.000 0.291 64 I C -1.070 174.926 176.117 -0.202 0.000 1.004 64 I CA -0.294 61.001 61.300 -0.010 0.000 1.311 64 I CB 1.089 39.145 38.000 0.094 0.000 1.401 64 I HN 0.624 nan 8.210 nan 0.000 0.491 65 Y N 3.793 124.138 120.300 0.075 0.000 2.393 65 Y HA 0.265 4.815 4.550 0.001 0.000 0.341 65 Y C 0.294 176.214 175.900 0.034 0.000 0.988 65 Y CA -0.925 57.203 58.100 0.046 0.000 1.078 65 Y CB 1.141 39.620 38.460 0.033 0.000 1.203 65 Y HN 0.499 nan 8.280 nan 0.000 0.453 66 D N 0.647 121.170 120.400 0.205 0.000 2.354 66 D HA -0.065 4.576 4.640 0.001 0.000 0.238 66 D C 1.038 177.375 176.300 0.062 0.000 1.250 66 D CA 0.301 54.344 54.000 0.072 0.000 0.911 66 D CB 0.631 41.430 40.800 -0.002 0.000 1.163 66 D HN 0.765 nan 8.370 nan 0.000 0.456 67 H N -0.768 118.345 119.070 0.071 0.000 2.547 67 H HA 0.223 4.779 4.556 0.001 0.000 0.266 67 H C 0.301 175.649 175.328 0.034 0.000 0.988 67 H CA 0.563 56.640 56.048 0.049 0.000 1.147 67 H CB -0.440 29.342 29.762 0.032 0.000 1.365 67 H HN 0.269 nan 8.280 nan 0.000 0.589 68 N N 0.832 119.313 118.700 -0.366 0.000 2.273 68 N HA 0.045 4.785 4.740 0.001 0.000 0.231 68 N C -0.451 175.012 175.510 -0.079 0.000 1.134 68 N CA -0.122 52.810 53.050 -0.197 0.000 0.856 68 N CB 0.275 38.611 38.487 -0.252 0.000 1.068 68 N HN 0.233 nan 8.380 nan 0.000 0.510 69 N N 0.606 119.287 118.700 -0.032 0.000 2.714 69 N HA -0.223 4.518 4.740 0.001 0.000 0.250 69 N C -0.661 174.940 175.510 0.152 0.000 1.117 69 N CA 0.809 53.857 53.050 -0.004 0.000 0.719 69 N CB -1.532 36.861 38.487 -0.157 0.000 1.081 69 N HN 0.487 nan 8.380 nan 0.000 0.557 70 N N 2.096 120.872 118.700 0.127 0.000 2.530 70 N HA 0.094 4.835 4.740 0.001 0.000 0.277 70 N C -0.695 174.938 175.510 0.205 0.000 1.168 70 N CA -0.333 52.792 53.050 0.126 0.000 0.979 70 N CB 0.658 39.169 38.487 0.039 0.000 1.141 70 N HN 0.122 nan 8.380 nan 0.000 0.459 71 D N 3.072 123.549 120.400 0.128 0.000 2.453 71 D HA 0.063 4.703 4.640 0.001 0.000 0.223 71 D C 0.808 177.097 176.300 -0.019 0.000 1.183 71 D CA -0.405 53.576 54.000 -0.032 0.000 0.933 71 D CB 0.357 41.126 40.800 -0.051 0.000 1.038 71 D HN 0.203 nan 8.370 nan 0.000 0.513 72 V N 1.813 121.731 119.914 0.005 0.000 2.307 72 V HA -0.041 4.080 4.120 0.001 0.000 0.245 72 V C 0.661 176.850 176.094 0.158 0.000 1.045 72 V CA 1.340 63.683 62.300 0.072 0.000 1.024 72 V CB -0.477 31.395 31.823 0.082 0.000 0.651 72 V HN 0.709 nan 8.190 nan 0.000 0.449 73 W N -2.079 119.166 121.300 -0.092 0.000 3.040 73 W HA 0.633 5.293 4.660 0.000 0.000 0.344 73 W C -0.379 176.099 176.519 -0.068 0.000 1.201 73 W CA 0.025 57.339 57.345 -0.052 0.000 1.119 73 W CB 1.785 31.231 29.460 -0.023 0.000 1.478 73 W HN 0.126 nan 8.180 nan 0.000 0.586 74 G N 0.430 108.660 108.800 -0.951 0.000 2.655 74 G HA2 0.319 4.280 3.960 0.001 0.000 0.296 74 G HA3 0.319 4.280 3.960 0.001 0.000 0.296 74 G C -0.054 174.070 174.900 -1.293 0.000 1.485 74 G CA -0.061 44.535 45.100 -0.840 0.000 0.869 74 G HN 0.929 nan 8.290 nan 0.000 0.540 75 S N 0.402 115.636 115.700 -0.777 0.000 2.474 75 S HA 0.264 4.735 4.470 0.001 0.000 0.235 75 S C 1.878 176.313 174.600 -0.276 0.000 0.997 75 S CA 1.400 59.328 58.200 -0.455 0.000 0.949 75 S CB -0.152 62.988 63.200 -0.099 0.000 0.766 75 S HN 2.629 nan 8.310 nan 0.000 0.517 76 A N -0.635 122.094 122.820 -0.151 0.000 2.745 76 A HA -0.158 4.162 4.320 0.001 0.000 0.296 76 A C 0.386 177.816 177.584 -0.257 0.000 1.500 76 A CA 0.612 52.658 52.037 0.015 0.000 0.766 76 A CB -2.655 16.273 19.000 -0.119 0.000 1.030 76 A HN 1.534 nan 8.150 nan 0.000 0.489 77 C N -0.200 119.033 119.300 -0.112 0.000 2.607 77 C HA 0.789 5.250 4.460 0.001 0.000 0.350 77 C C -1.001 173.952 174.990 -0.061 0.000 1.101 77 C CA -0.073 58.735 59.018 -0.350 0.000 1.282 77 C CB 0.115 27.718 27.740 -0.228 0.000 1.825 77 C HN 1.396 nan 8.230 nan 0.000 0.460 78 W N 4.700 125.934 121.300 -0.109 0.000 3.022 78 W HA 0.799 5.460 4.660 0.001 0.000 0.335 78 W C -0.091 176.385 176.519 -0.071 0.000 1.133 78 W CA -0.419 56.846 57.345 -0.134 0.000 1.219 78 W CB 0.694 30.083 29.460 -0.118 0.000 1.409 78 W HN 0.951 nan 8.180 nan 0.000 0.507 79 G N 0.430 109.312 108.800 0.137 0.000 3.107 79 G HA2 0.394 4.354 3.960 0.001 0.000 0.232 79 G HA3 0.394 4.354 3.960 0.001 0.000 0.232 79 G C -0.836 174.221 174.900 0.261 0.000 1.339 79 G CA -0.967 44.247 45.100 0.190 0.000 1.033 79 G HN 0.460 nan 8.290 nan 0.000 0.567 80 D N 0.361 120.922 120.400 0.269 0.000 2.525 80 D HA -0.010 4.631 4.640 0.001 0.000 0.235 80 D C 0.374 176.846 176.300 0.287 0.000 1.137 80 D CA 0.467 54.604 54.000 0.229 0.000 0.868 80 D CB 0.552 41.447 40.800 0.158 0.000 1.180 80 D HN 0.298 nan 8.370 nan 0.000 0.465 81 N N 0.355 119.169 118.700 0.189 0.000 2.452 81 N HA 0.333 5.073 4.740 0.001 0.000 0.266 81 N C 0.313 175.937 175.510 0.191 0.000 1.209 81 N CA 0.382 53.541 53.050 0.182 0.000 0.929 81 N CB 0.614 39.161 38.487 0.099 0.000 1.063 81 N HN 0.450 nan 8.380 nan 0.000 0.472 82 G N 2.484 111.446 108.800 0.271 0.000 3.218 82 G HA2 0.324 4.284 3.960 0.001 0.000 0.143 82 G HA3 0.324 4.284 3.960 0.001 0.000 0.143 82 G C -1.443 173.579 174.900 0.203 0.000 1.220 82 G CA -0.492 44.709 45.100 0.168 0.000 1.382 82 G HN 0.472 nan 8.290 nan 0.000 0.682 83 K N -0.192 120.283 120.400 0.124 0.000 2.501 83 K HA 0.656 4.976 4.320 0.001 0.000 0.252 83 K C -1.981 174.671 176.600 0.087 0.000 0.934 83 K CA -0.518 55.873 56.287 0.173 0.000 0.797 83 K CB 2.637 35.178 32.500 0.068 0.000 1.270 83 K HN 0.391 nan 8.250 nan 0.000 0.431 84 Y N 0.116 120.465 120.300 0.082 0.000 2.662 84 Y HA 0.773 5.323 4.550 0.001 0.000 0.335 84 Y C -0.538 175.432 175.900 0.117 0.000 1.066 84 Y CA -1.231 56.932 58.100 0.105 0.000 1.116 84 Y CB 2.239 40.762 38.460 0.105 0.000 1.308 84 Y HN 0.639 nan 8.280 nan 0.000 0.502 85 A N 1.380 124.391 122.820 0.318 0.000 2.381 85 A HA 0.646 4.967 4.320 0.001 0.000 0.299 85 A C -2.117 175.645 177.584 0.297 0.000 1.049 85 A CA -0.578 51.613 52.037 0.258 0.000 0.715 85 A CB 1.049 20.169 19.000 0.200 0.000 1.222 85 A HN 0.660 nan 8.150 nan 0.000 0.428 86 L N 3.677 125.037 121.223 0.230 0.000 2.264 86 L HA 0.763 5.103 4.340 0.001 0.000 0.289 86 L C -0.574 176.427 176.870 0.218 0.000 1.044 86 L CA -0.320 54.648 54.840 0.214 0.000 0.807 86 L CB 1.470 43.638 42.059 0.181 0.000 1.192 86 L HN 0.845 nan 8.230 nan 0.000 0.425 87 V N 6.917 126.985 119.914 0.256 0.000 2.588 87 V HA 0.447 4.567 4.120 0.001 0.000 0.304 87 V C -1.094 175.122 176.094 0.203 0.000 1.042 87 V CA -0.775 61.659 62.300 0.223 0.000 0.877 87 V CB 1.881 33.851 31.823 0.245 0.000 0.996 87 V HN 0.805 nan 8.190 nan 0.000 0.425 88 L N 6.159 127.479 121.223 0.162 0.000 2.319 88 L HA 0.496 4.836 4.340 0.001 0.000 0.280 88 L C 0.107 177.046 176.870 0.114 0.000 1.099 88 L CA 0.020 54.953 54.840 0.154 0.000 0.828 88 L CB 1.254 43.388 42.059 0.124 0.000 1.150 88 L HN 0.875 nan 8.230 nan 0.000 0.442 89 Q N 3.245 123.084 119.800 0.065 0.000 2.194 89 Q HA 0.242 4.583 4.340 0.001 0.000 0.245 89 Q C 0.281 176.306 176.000 0.041 0.000 0.993 89 Q CA -0.682 55.150 55.803 0.047 0.000 0.930 89 Q CB 1.583 30.337 28.738 0.027 0.000 1.238 89 Q HN 0.487 nan 8.270 nan 0.000 0.486 90 K N 0.508 120.950 120.400 0.070 0.000 2.504 90 K HA -0.126 4.195 4.320 0.001 0.000 0.195 90 K C 0.329 177.020 176.600 0.151 0.000 1.036 90 K CA 1.254 57.626 56.287 0.141 0.000 0.984 90 K CB 0.108 32.674 32.500 0.109 0.000 0.788 90 K HN 0.550 nan 8.250 nan 0.000 0.488 91 D N -1.953 118.419 120.400 -0.047 0.000 2.369 91 D HA 0.078 4.719 4.640 0.001 0.000 0.211 91 D C 1.033 176.894 176.300 -0.733 0.000 1.077 91 D CA 0.456 54.360 54.000 -0.161 0.000 0.842 91 D CB 0.677 41.421 40.800 -0.093 0.000 0.947 91 D HN 0.103 nan 8.370 nan 0.000 0.509 92 G N 0.205 108.309 108.800 -1.161 0.000 2.258 92 G HA2 -0.320 3.641 3.960 0.001 0.000 0.233 92 G HA3 -0.320 3.641 3.960 0.001 0.000 0.233 92 G C 0.436 175.002 174.900 -0.557 0.000 1.006 92 G CA -0.183 43.974 45.100 -1.571 0.000 0.620 92 G HN 0.420 nan 8.290 nan 0.000 0.511 93 R N 0.483 120.752 120.500 -0.385 0.000 2.491 93 R HA 0.509 4.850 4.340 0.001 0.000 0.283 93 R C -0.107 176.078 176.300 -0.192 0.000 1.072 93 R CA 0.109 56.016 56.100 -0.322 0.000 1.048 93 R CB -0.001 30.144 30.300 -0.259 0.000 0.983 93 R HN 0.440 nan 8.270 nan 0.000 0.450 94 F N 1.292 121.111 119.950 -0.219 0.000 2.403 94 F HA 0.517 5.045 4.527 0.001 0.000 0.355 94 F C -0.850 174.862 175.800 -0.146 0.000 1.119 94 F CA -1.211 56.705 58.000 -0.140 0.000 1.007 94 F CB 0.773 39.700 39.000 -0.122 0.000 1.194 94 F HN -0.034 nan 8.300 nan 0.000 0.443 95 V N 4.380 124.260 119.914 -0.057 0.000 2.667 95 V HA 0.504 4.625 4.120 0.001 0.000 0.308 95 V C 0.082 176.037 176.094 -0.232 0.000 1.048 95 V CA -1.048 61.092 62.300 -0.266 0.000 0.928 95 V CB 2.036 33.572 31.823 -0.478 0.000 1.004 95 V HN 0.758 nan 8.190 nan 0.000 0.444 96 I N 3.093 123.501 120.570 -0.271 0.000 2.339 96 I HA 0.365 4.536 4.170 0.001 0.000 0.290 96 I C -1.141 174.863 176.117 -0.189 0.000 0.994 96 I CA -0.350 60.895 61.300 -0.092 0.000 1.191 96 I CB 0.953 38.971 38.000 0.030 0.000 1.343 96 I HN 0.519 nan 8.210 nan 0.000 0.458 97 Y N 4.854 125.256 120.300 0.169 0.000 2.404 97 Y HA 0.431 4.981 4.550 0.001 0.000 0.344 97 Y C 1.285 177.255 175.900 0.117 0.000 0.970 97 Y CA -0.429 57.744 58.100 0.121 0.000 1.180 97 Y CB 0.943 39.441 38.460 0.063 0.000 1.138 97 Y HN 0.748 nan 8.280 nan 0.000 0.510 98 G N 5.096 114.033 108.800 0.229 0.000 4.109 98 G HA2 -0.121 3.840 3.960 0.001 0.000 0.496 98 G HA3 -0.121 3.840 3.960 0.001 0.000 0.496 98 G C -2.442 172.121 174.900 -0.562 0.000 1.341 98 G CA -0.974 44.168 45.100 0.070 0.000 0.997 98 G HN 0.440 nan 8.290 nan 0.000 0.679 99 P HA 0.248 nan 4.420 nan 0.000 0.272 99 P C 0.494 177.569 177.300 -0.375 0.000 1.240 99 P CA -0.400 62.146 63.100 -0.924 0.000 0.791 99 P CB 0.723 32.164 31.700 -0.431 0.000 0.978 100 V N 2.799 122.547 119.914 -0.278 0.000 2.726 100 V HA -0.132 3.989 4.120 0.001 0.000 0.304 100 V C 0.986 177.050 176.094 -0.050 0.000 1.115 100 V CA 0.652 62.883 62.300 -0.115 0.000 1.264 100 V CB -0.556 31.218 31.823 -0.080 0.000 0.867 100 V HN 0.586 nan 8.190 nan 0.000 0.498 101 L N 7.055 128.287 121.223 0.014 0.000 2.500 101 L HA 0.595 4.936 4.340 0.001 0.000 0.219 101 L C 0.121 177.103 176.870 0.186 0.000 1.057 101 L CA 0.520 55.405 54.840 0.076 0.000 0.854 101 L CB 0.414 42.522 42.059 0.082 0.000 1.078 101 L HN 0.823 nan 8.230 nan 0.000 0.480 102 W N -1.012 120.266 121.300 -0.037 0.000 3.248 102 W HA 0.579 5.240 4.660 0.001 0.000 0.311 102 W C -1.328 175.176 176.519 -0.025 0.000 1.258 102 W CA -0.266 57.062 57.345 -0.028 0.000 1.191 102 W CB 1.154 30.598 29.460 -0.027 0.000 1.389 102 W HN -0.054 nan 8.180 nan 0.000 0.561 103 S N 3.604 118.448 115.700 -1.426 0.000 2.586 103 S HA 0.504 4.975 4.470 0.001 0.000 0.277 103 S C -1.441 172.226 174.600 -1.555 0.000 1.131 103 S CA -0.778 56.645 58.200 -1.295 0.000 0.848 103 S CB 0.361 63.244 63.200 -0.528 0.000 1.091 103 S HN 0.581 nan 8.310 nan 0.000 0.453 104 L N 2.859 123.424 121.223 -1.096 0.000 2.467 104 L HA 0.594 4.934 4.340 0.001 0.000 0.270 104 L C 1.121 177.786 176.870 -0.342 0.000 1.205 104 L CA 1.054 55.553 54.840 -0.568 0.000 0.828 104 L CB 0.255 42.161 42.059 -0.255 0.000 1.101 104 L HN 1.174 nan 8.230 nan 0.000 0.479 105 G N 1.778 110.465 108.800 -0.188 0.000 2.650 105 G HA2 -0.103 3.858 3.960 0.001 0.000 0.686 105 G HA3 -0.103 3.858 3.960 0.001 0.000 0.686 105 G C -2.055 172.788 174.900 -0.096 0.000 1.205 105 G CA -0.732 44.297 45.100 -0.118 0.000 0.781 105 G HN 0.495 nan 8.290 nan 0.000 0.648 106 P HA -0.295 nan 4.420 nan 0.000 0.233 106 P C 1.654 178.936 177.300 -0.031 0.000 0.771 106 P CA 2.242 65.323 63.100 -0.031 0.000 1.081 106 P CB -0.059 31.623 31.700 -0.029 0.000 0.741 107 N N -2.101 116.575 118.700 -0.041 0.000 2.220 107 N HA -0.012 4.728 4.740 0.001 0.000 0.182 107 N C 1.659 177.137 175.510 -0.053 0.000 1.023 107 N CA 1.505 54.538 53.050 -0.029 0.000 0.856 107 N CB -1.191 37.285 38.487 -0.019 0.000 0.997 107 N HN 0.303 nan 8.380 nan 0.000 0.429 108 G N 0.833 109.566 108.800 -0.112 0.000 2.414 108 G HA2 -0.305 3.655 3.960 0.001 0.000 0.340 108 G HA3 -0.305 3.655 3.960 0.001 0.000 0.340 108 G C 0.368 175.150 174.900 -0.196 0.000 0.922 108 G CA 1.294 46.264 45.100 -0.216 0.000 0.725 108 G HN 0.543 nan 8.290 nan 0.000 0.516 109 C N 0.981 120.276 119.300 -0.009 0.000 2.455 109 C HA 0.700 5.161 4.460 0.001 0.000 0.321 109 C C 0.525 175.564 174.990 0.082 0.000 1.102 109 C CA -1.348 57.758 59.018 0.146 0.000 1.413 109 C CB 0.230 28.128 27.740 0.263 0.000 1.952 109 C HN 0.620 nan 8.230 nan 0.000 0.428 110 R N 5.186 125.725 120.500 0.065 0.000 2.357 110 R HA 0.645 4.986 4.340 0.001 0.000 0.296 110 R C -0.303 176.034 176.300 0.061 0.000 1.052 110 R CA -0.183 55.942 56.100 0.041 0.000 0.988 110 R CB 0.871 31.185 30.300 0.024 0.000 1.025 110 R HN 0.843 nan 8.270 nan 0.000 0.469 111 R N 0.000 120.529 120.500 0.049 0.000 2.786 111 R HA 0.000 4.340 4.340 0.001 0.000 0.208 111 R CA 0.000 56.128 56.100 0.046 0.000 0.921 111 R CB 0.000 30.324 30.300 0.040 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535