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 1pts_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXXXXXS RYVLTGRYDS DATA SEQUENCE APAXXXSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.505 177.584 -0.132 0.000 1.274 13 A CA 0.000 52.076 52.037 0.066 0.000 0.836 13 A CB 0.000 19.072 19.000 0.120 0.000 0.831 14 E N 1.749 121.935 120.200 -0.023 0.000 2.054 14 E HA -0.294 4.071 4.350 0.025 0.000 0.225 14 E C 1.657 178.127 176.600 -0.217 0.000 1.048 14 E CA 2.466 58.809 56.400 -0.095 0.000 0.899 14 E CB -0.142 29.605 29.700 0.078 0.000 0.801 14 E HN 1.216 nan 8.360 nan 0.000 0.495 15 A N 0.063 122.815 122.820 -0.113 0.000 2.255 15 A HA 0.088 4.423 4.320 0.025 0.000 0.206 15 A C 1.828 179.345 177.584 -0.111 0.000 1.193 15 A CA 1.068 53.037 52.037 -0.113 0.000 0.794 15 A CB -0.544 18.419 19.000 -0.062 0.000 0.794 15 A HN 0.483 nan 8.150 nan 0.000 0.481 16 G N 0.072 108.780 108.800 -0.154 0.000 2.426 16 G HA2 -0.026 3.949 3.960 0.025 0.000 0.214 16 G HA3 -0.026 3.949 3.960 0.025 0.000 0.214 16 G C 1.343 176.095 174.900 -0.247 0.000 1.156 16 G CA 0.852 45.896 45.100 -0.094 0.000 0.802 16 G HN 0.473 nan 8.290 nan 0.000 0.534 17 I N 1.265 121.508 120.570 -0.545 0.000 2.353 17 I HA -0.028 4.157 4.170 0.025 0.000 0.248 17 I C 1.063 177.100 176.117 -0.133 0.000 1.119 17 I CA 0.396 61.410 61.300 -0.476 0.000 1.417 17 I CB -0.349 37.198 38.000 -0.756 0.000 1.078 17 I HN -0.085 nan 8.210 nan 0.000 0.421 18 T N 1.807 116.236 114.554 -0.208 0.000 2.902 18 T HA 0.423 4.788 4.350 0.025 0.000 0.301 18 T C 0.306 174.912 174.700 -0.156 0.000 1.012 18 T CA 0.747 62.735 62.100 -0.188 0.000 1.151 18 T CB 0.461 69.225 68.868 -0.172 0.000 0.946 18 T HN 0.653 nan 8.240 nan 0.000 0.542 19 G N 2.381 111.057 108.800 -0.207 0.000 2.357 19 G HA2 0.285 4.260 3.960 0.025 0.000 0.289 19 G HA3 0.285 4.260 3.960 0.025 0.000 0.289 19 G C -0.986 173.694 174.900 -0.367 0.000 1.302 19 G CA -0.982 43.936 45.100 -0.304 0.000 0.936 19 G HN 0.673 nan 8.290 nan 0.000 0.513 20 T N 0.565 114.836 114.554 -0.471 0.000 2.794 20 T HA 0.650 5.014 4.350 0.025 0.000 0.280 20 T C -1.095 173.232 174.700 -0.622 0.000 0.987 20 T CA 0.156 61.984 62.100 -0.453 0.000 0.993 20 T CB 0.955 69.616 68.868 -0.346 0.000 0.939 20 T HN 0.476 nan 8.240 nan 0.000 0.449 21 W N 1.576 122.559 121.300 -0.528 0.000 2.962 21 W HA 0.671 5.341 4.660 0.016 0.000 0.341 21 W C -1.274 174.987 176.519 -0.430 0.000 1.155 21 W CA -0.912 56.268 57.345 -0.275 0.000 1.165 21 W CB 1.342 30.782 29.460 -0.032 0.000 1.435 21 W HN 0.554 nan 8.180 nan 0.000 0.546 22 Y N 1.721 122.351 120.300 0.550 0.000 2.512 22 Y HA 0.339 4.904 4.550 0.024 0.000 0.348 22 Y C 0.383 176.512 175.900 0.382 0.000 0.990 22 Y CA -1.287 57.051 58.100 0.397 0.000 1.033 22 Y CB 1.417 39.994 38.460 0.194 0.000 1.259 22 Y HN 0.425 nan 8.280 nan 0.000 0.461 23 N N 0.448 119.327 118.700 0.298 0.000 2.604 23 N HA 0.091 4.845 4.740 0.025 0.000 0.297 23 N C 0.827 176.357 175.510 0.035 0.000 1.266 23 N CA -0.685 52.285 53.050 -0.133 0.000 0.961 23 N CB 0.329 38.488 38.487 -0.547 0.000 1.166 23 N HN 0.687 nan 8.380 nan 0.000 0.601 24 Q N -0.374 119.415 119.800 -0.018 0.000 2.234 24 Q HA -0.089 4.266 4.340 0.025 0.000 0.206 24 Q C 0.911 176.938 176.000 0.045 0.000 0.980 24 Q CA 1.541 57.363 55.803 0.031 0.000 0.869 24 Q CB -0.544 28.211 28.738 0.027 0.000 0.912 24 Q HN 0.724 nan 8.270 nan 0.000 0.436 25 L N -0.404 120.850 121.223 0.053 0.000 2.667 25 L HA 0.377 4.732 4.340 0.025 0.000 0.232 25 L C 1.083 178.000 176.870 0.078 0.000 1.138 25 L CA 0.251 55.127 54.840 0.060 0.000 0.921 25 L CB 0.192 42.288 42.059 0.061 0.000 1.180 25 L HN 0.415 nan 8.230 nan 0.000 0.487 26 G N -0.523 108.341 108.800 0.106 0.000 2.175 26 G HA2 -0.264 3.711 3.960 0.025 0.000 0.244 26 G HA3 -0.264 3.711 3.960 0.025 0.000 0.244 26 G C 0.343 175.346 174.900 0.170 0.000 0.982 26 G CA 0.199 45.379 45.100 0.132 0.000 0.641 26 G HN 0.315 nan 8.290 nan 0.000 0.527 27 S N 0.542 116.331 115.700 0.148 0.000 2.579 27 S HA 0.552 5.037 4.470 0.025 0.000 0.275 27 S C 0.381 175.014 174.600 0.056 0.000 1.345 27 S CA 0.737 58.966 58.200 0.048 0.000 1.031 27 S CB 1.356 64.603 63.200 0.078 0.000 0.892 27 S HN 0.473 nan 8.310 nan 0.000 0.529 28 T N 2.992 117.467 114.554 -0.132 0.000 2.848 28 T HA 0.486 4.851 4.350 0.025 0.000 0.285 28 T C -1.206 173.374 174.700 -0.199 0.000 0.995 28 T CA -0.374 61.638 62.100 -0.148 0.000 0.970 28 T CB 0.657 69.471 68.868 -0.090 0.000 0.976 28 T HN 0.440 nan 8.240 nan 0.000 0.441 29 F N 4.663 124.408 119.950 -0.342 0.000 2.445 29 F HA 0.656 5.196 4.527 0.021 0.000 0.348 29 F C -1.308 174.320 175.800 -0.288 0.000 1.125 29 F CA -1.900 55.879 58.000 -0.369 0.000 0.983 29 F CB 0.349 39.011 39.000 -0.563 0.000 1.198 29 F HN 0.440 nan 8.300 nan 0.000 0.436 30 I N 7.680 128.052 120.570 -0.330 0.000 2.304 30 I HA 0.441 4.625 4.170 0.025 0.000 0.291 30 I C -0.720 175.082 176.117 -0.526 0.000 1.018 30 I CA -0.831 60.238 61.300 -0.385 0.000 1.260 30 I CB 1.124 38.996 38.000 -0.214 0.000 1.390 30 I HN 0.480 nan 8.210 nan 0.000 0.475 31 V N 1.794 121.328 119.914 -0.633 0.000 2.876 31 V HA 0.669 4.804 4.120 0.025 0.000 0.312 31 V C -0.240 175.630 176.094 -0.374 0.000 1.085 31 V CA -0.478 61.452 62.300 -0.616 0.000 0.945 31 V CB 1.736 32.955 31.823 -1.006 0.000 1.017 31 V HN 0.602 nan 8.190 nan 0.000 0.428 32 T N 2.889 117.279 114.554 -0.273 0.000 2.792 32 T HA 0.773 5.138 4.350 0.025 0.000 0.280 32 T C 0.003 174.592 174.700 -0.185 0.000 0.990 32 T CA -0.050 61.932 62.100 -0.198 0.000 0.960 32 T CB 1.528 70.320 68.868 -0.127 0.000 0.939 32 T HN 1.311 nan 8.240 nan 0.000 0.439 33 A N 2.661 125.357 122.820 -0.206 0.000 2.249 33 A HA 0.750 5.085 4.320 0.025 0.000 0.314 33 A C 0.745 178.325 177.584 -0.006 0.000 1.290 33 A CA -0.660 51.255 52.037 -0.203 0.000 0.893 33 A CB 0.267 18.950 19.000 -0.529 0.000 1.165 33 A HN 0.953 nan 8.150 nan 0.000 0.530 34 G N 0.507 109.382 108.800 0.124 0.000 2.507 34 G HA2 0.479 4.454 3.960 0.025 0.000 0.271 34 G HA3 0.479 4.454 3.960 0.025 0.000 0.271 34 G C 1.080 176.081 174.900 0.168 0.000 1.189 34 G CA 0.129 45.294 45.100 0.110 0.000 0.859 34 G HN 1.291 nan 8.290 nan 0.000 0.542 35 A N 0.923 123.793 122.820 0.084 0.000 1.917 35 A HA -0.113 4.222 4.320 0.025 0.000 0.219 35 A C 1.822 179.418 177.584 0.021 0.000 1.182 35 A CA 2.178 54.253 52.037 0.064 0.000 0.633 35 A CB -0.365 18.654 19.000 0.031 0.000 0.819 35 A HN 0.604 nan 8.150 nan 0.000 0.448 36 D N -2.460 117.937 120.400 -0.005 0.000 2.340 36 D HA 0.350 5.005 4.640 0.025 0.000 0.220 36 D C 1.084 177.303 176.300 -0.134 0.000 1.039 36 D CA 1.144 55.111 54.000 -0.056 0.000 0.866 36 D CB 0.181 40.964 40.800 -0.028 0.000 0.913 36 D HN 0.581 nan 8.370 nan 0.000 0.523 37 G N -0.638 108.042 108.800 -0.200 0.000 2.175 37 G HA2 -0.102 3.873 3.960 0.025 0.000 0.182 37 G HA3 -0.102 3.873 3.960 0.025 0.000 0.182 37 G C 0.345 175.220 174.900 -0.041 0.000 1.003 37 G CA -0.173 44.653 45.100 -0.457 0.000 0.666 37 G HN 0.469 nan 8.290 nan 0.000 0.506 38 A N 0.277 123.170 122.820 0.122 0.000 2.327 38 A HA 0.808 5.142 4.320 0.025 0.000 0.283 38 A C -0.369 177.338 177.584 0.205 0.000 1.127 38 A CA -0.119 52.005 52.037 0.146 0.000 0.810 38 A CB 0.987 20.031 19.000 0.074 0.000 1.066 38 A HN 0.783 nan 8.150 nan 0.000 0.492 39 L N 2.148 123.459 121.223 0.147 0.000 2.341 39 L HA 0.711 5.066 4.340 0.025 0.000 0.278 39 L C 0.459 177.338 176.870 0.014 0.000 1.005 39 L CA 0.279 55.150 54.840 0.050 0.000 0.818 39 L CB 1.691 43.803 42.059 0.088 0.000 1.259 39 L HN 0.960 nan 8.230 nan 0.000 0.418 40 T N -0.136 114.388 114.554 -0.049 0.000 2.896 40 T HA 1.001 5.366 4.350 0.025 0.000 0.297 40 T C -0.203 174.436 174.700 -0.102 0.000 1.108 40 T CA -0.277 61.797 62.100 -0.044 0.000 1.004 40 T CB 2.378 71.228 68.868 -0.029 0.000 1.159 40 T HN 0.988 nan 8.240 nan 0.000 0.499 41 G N 0.477 109.231 108.800 -0.077 0.000 2.368 41 G HA2 0.524 4.499 3.960 0.025 0.000 0.269 41 G HA3 0.524 4.499 3.960 0.025 0.000 0.269 41 G C -0.900 173.975 174.900 -0.041 0.000 1.291 41 G CA -0.061 44.973 45.100 -0.110 0.000 0.903 41 G HN 1.671 nan 8.290 nan 0.000 0.483 42 T N -2.706 111.830 114.554 -0.030 0.000 2.903 42 T HA 0.685 5.050 4.350 0.025 0.000 0.299 42 T C -1.563 173.226 174.700 0.148 0.000 1.093 42 T CA -0.613 61.528 62.100 0.068 0.000 1.002 42 T CB 2.438 71.326 68.868 0.034 0.000 1.127 42 T HN 1.444 nan 8.240 nan 0.000 0.488 43 Y N 1.208 121.582 120.300 0.123 0.000 2.409 43 Y HA 0.580 5.145 4.550 0.024 0.000 0.343 43 Y C -0.666 175.423 175.900 0.315 0.000 0.973 43 Y CA -0.726 57.490 58.100 0.194 0.000 1.064 43 Y CB 1.574 40.144 38.460 0.184 0.000 1.207 43 Y HN 0.968 nan 8.280 nan 0.000 0.452 44 E N 3.171 123.372 120.200 0.001 0.000 2.308 44 E HA 0.606 4.971 4.350 0.025 0.000 0.275 44 E C -1.425 175.186 176.600 0.018 0.000 0.890 44 E CA -1.033 55.476 56.400 0.181 0.000 0.754 44 E CB 1.920 31.697 29.700 0.128 0.000 1.207 44 E HN 0.539 nan 8.360 nan 0.000 0.426 53 R N 0.028 120.503 120.500 -0.043 0.000 2.368 53 R HA 0.726 5.081 4.340 0.025 0.000 0.302 53 R C -1.735 174.362 176.300 -0.338 0.000 1.002 53 R CA -0.302 55.789 56.100 -0.015 0.000 0.929 53 R CB 0.628 30.935 30.300 0.012 0.000 1.073 53 R HN 0.657 nan 8.270 nan 0.000 0.464 54 Y N 1.198 121.614 120.300 0.193 0.000 2.545 54 Y HA 0.339 4.903 4.550 0.024 0.000 0.348 54 Y C -0.315 175.616 175.900 0.051 0.000 1.002 54 Y CA -1.012 57.149 58.100 0.101 0.000 1.039 54 Y CB 1.742 40.238 38.460 0.060 0.000 1.271 54 Y HN 0.161 nan 8.280 nan 0.000 0.467 55 V N 4.270 124.267 119.914 0.137 0.000 2.583 55 V HA 0.326 4.461 4.120 0.025 0.000 0.287 55 V C -0.318 175.814 176.094 0.064 0.000 1.051 55 V CA -0.348 61.994 62.300 0.070 0.000 1.010 55 V CB 0.772 32.613 31.823 0.030 0.000 0.988 55 V HN 0.571 nan 8.190 nan 0.000 0.478 56 L N 3.119 124.381 121.223 0.065 0.000 2.354 56 L HA 1.008 5.363 4.340 0.025 0.000 0.264 56 L C -0.467 176.450 176.870 0.078 0.000 1.008 56 L CA -0.151 54.745 54.840 0.092 0.000 0.819 56 L CB 2.330 44.456 42.059 0.112 0.000 1.339 56 L HN 0.563 nan 8.230 nan 0.000 0.420 57 T N 0.616 115.244 114.554 0.124 0.000 2.916 57 T HA 0.915 5.280 4.350 0.025 0.000 0.305 57 T C -0.498 174.315 174.700 0.188 0.000 1.119 57 T CA 0.171 62.338 62.100 0.111 0.000 1.008 57 T CB 1.400 70.309 68.868 0.070 0.000 1.129 57 T HN 1.369 nan 8.240 nan 0.000 0.480 58 G N 2.630 111.538 108.800 0.179 0.000 2.561 58 G HA2 0.712 4.687 3.960 0.025 0.000 0.310 58 G HA3 0.712 4.687 3.960 0.025 0.000 0.310 58 G C -1.964 173.047 174.900 0.185 0.000 1.292 58 G CA -0.761 44.475 45.100 0.226 0.000 0.811 58 G HN 0.723 nan 8.290 nan 0.000 0.482 59 R N -1.239 119.387 120.500 0.211 0.000 2.774 59 R HA 0.616 4.971 4.340 0.025 0.000 0.272 59 R C -1.653 174.819 176.300 0.285 0.000 1.000 59 R CA -0.665 55.551 56.100 0.194 0.000 0.906 59 R CB 1.630 31.988 30.300 0.097 0.000 1.227 59 R HN 0.908 nan 8.270 nan 0.000 0.468 60 Y N -2.319 118.015 120.300 0.056 0.000 2.625 60 Y HA 0.439 5.005 4.550 0.026 0.000 0.338 60 Y C -0.795 175.131 175.900 0.043 0.000 1.123 60 Y CA -1.629 56.506 58.100 0.058 0.000 1.046 60 Y CB 0.937 39.421 38.460 0.040 0.000 1.299 60 Y HN 0.429 nan 8.280 nan 0.000 0.464 61 D N 1.393 121.795 120.400 0.004 0.000 2.346 61 D HA 0.117 4.771 4.640 0.025 0.000 0.260 61 D C 0.596 176.763 176.300 -0.222 0.000 1.252 61 D CA 0.501 54.444 54.000 -0.095 0.000 0.895 61 D CB 0.857 41.691 40.800 0.056 0.000 1.097 61 D HN 0.678 nan 8.370 nan 0.000 0.489 62 S N 2.270 117.700 115.700 -0.449 0.000 2.701 62 S HA 0.282 4.767 4.470 0.025 0.000 0.220 62 S C 0.746 175.308 174.600 -0.065 0.000 0.954 62 S CA -0.196 57.802 58.200 -0.337 0.000 0.936 62 S CB 0.256 63.206 63.200 -0.417 0.000 0.777 62 S HN 0.477 nan 8.310 nan 0.000 0.518 63 A N 2.152 124.955 122.820 -0.027 0.000 3.453 63 A HA 0.559 4.893 4.320 0.025 0.000 0.262 63 A C -2.666 174.940 177.584 0.037 0.000 1.026 63 A CA -1.164 50.881 52.037 0.013 0.000 0.938 63 A CB 0.219 19.215 19.000 -0.007 0.000 1.246 63 A HN 0.364 nan 8.150 nan 0.000 0.546 64 P HA 0.423 nan 4.420 nan 0.000 0.271 64 P C 0.602 177.940 177.300 0.064 0.000 1.244 64 P CA 0.112 63.262 63.100 0.083 0.000 0.793 64 P CB 0.695 32.472 31.700 0.128 0.000 0.984 70 G N 0.745 109.578 108.800 0.054 0.000 2.621 70 G HA2 0.513 4.487 3.960 0.025 0.000 0.271 70 G HA3 0.513 4.487 3.960 0.025 0.000 0.271 70 G C -0.618 174.359 174.900 0.128 0.000 1.236 70 G CA -0.245 44.897 45.100 0.069 0.000 0.958 70 G HN 0.585 nan 8.290 nan 0.000 0.512 71 T N 0.830 115.506 114.554 0.203 0.000 2.733 71 T HA 0.549 4.914 4.350 0.025 0.000 0.294 71 T C 0.648 175.484 174.700 0.226 0.000 0.956 71 T CA 0.007 62.255 62.100 0.246 0.000 0.987 71 T CB 1.096 70.184 68.868 0.366 0.000 0.920 71 T HN 0.807 nan 8.240 nan 0.000 0.470 72 A N 3.779 126.705 122.820 0.178 0.000 2.386 72 A HA 0.728 5.063 4.320 0.025 0.000 0.248 72 A C -0.298 177.409 177.584 0.206 0.000 1.082 72 A CA -0.343 51.791 52.037 0.162 0.000 0.789 72 A CB -0.173 18.895 19.000 0.113 0.000 1.025 72 A HN 0.846 nan 8.150 nan 0.000 0.490 73 L N -2.066 119.278 121.223 0.201 0.000 2.869 73 L HA 0.954 5.308 4.340 0.025 0.000 0.265 73 L C -0.306 176.704 176.870 0.233 0.000 1.011 73 L CA 0.114 55.106 54.840 0.253 0.000 0.913 73 L CB 1.012 43.244 42.059 0.288 0.000 1.490 73 L HN 1.437 nan 8.230 nan 0.000 0.410 74 G N -1.164 107.805 108.800 0.282 0.000 2.646 74 G HA2 0.719 4.693 3.960 0.025 0.000 0.291 74 G HA3 0.719 4.693 3.960 0.025 0.000 0.291 74 G C -2.462 172.652 174.900 0.356 0.000 1.445 74 G CA 0.002 45.217 45.100 0.192 0.000 0.814 74 G HN 1.717 nan 8.290 nan 0.000 0.495 75 W N -0.751 120.614 121.300 0.109 0.000 3.066 75 W HA 0.791 5.463 4.660 0.020 0.000 0.330 75 W C -1.093 175.521 176.519 0.158 0.000 1.253 75 W CA -1.118 56.276 57.345 0.082 0.000 1.187 75 W CB 0.935 30.393 29.460 -0.004 0.000 1.434 75 W HN 0.639 nan 8.180 nan 0.000 0.572 76 T N 1.484 116.211 114.554 0.288 0.000 2.916 76 T HA 0.698 5.063 4.350 0.025 0.000 0.292 76 T C -1.525 173.258 174.700 0.140 0.000 1.055 76 T CA -0.733 61.441 62.100 0.123 0.000 1.009 76 T CB 1.990 70.873 68.868 0.025 0.000 1.118 76 T HN 0.488 nan 8.240 nan 0.000 0.497 77 V N 1.531 121.406 119.914 -0.065 0.000 2.569 77 V HA 0.706 4.841 4.120 0.025 0.000 0.301 77 V C -0.238 175.454 176.094 -0.671 0.000 1.044 77 V CA -1.029 61.039 62.300 -0.387 0.000 0.874 77 V CB 1.614 32.992 31.823 -0.741 0.000 1.002 77 V HN 1.138 nan 8.190 nan 0.000 0.424 78 A N 3.874 126.423 122.820 -0.451 0.000 2.328 78 A HA 0.570 4.904 4.320 0.025 0.000 0.284 78 A C -0.492 176.822 177.584 -0.451 0.000 1.160 78 A CA -0.355 51.465 52.037 -0.362 0.000 0.818 78 A CB 0.213 19.136 19.000 -0.130 0.000 1.087 78 A HN 0.938 nan 8.150 nan 0.000 0.504 79 W N 2.565 123.788 121.300 -0.129 0.000 1.564 79 W HA 0.357 5.031 4.660 0.023 0.000 0.448 79 W C 0.739 177.264 176.519 0.010 0.000 0.601 79 W CA 0.010 57.183 57.345 -0.286 0.000 2.326 79 W CB 0.071 29.313 29.460 -0.362 0.000 1.355 79 W HN 0.633 nan 8.180 nan 0.000 0.382 80 K N 2.640 123.229 120.400 0.314 0.000 2.482 80 K HA 0.278 4.613 4.320 0.025 0.000 0.251 80 K C -0.476 176.280 176.600 0.259 0.000 0.936 80 K CA -0.531 55.919 56.287 0.272 0.000 0.791 80 K CB 1.015 33.572 32.500 0.096 0.000 1.213 80 K HN 0.169 nan 8.250 nan 0.000 0.428 81 N N 1.559 120.327 118.700 0.114 0.000 3.550 81 N HA 0.218 4.973 4.740 0.025 0.000 0.345 81 N C -0.115 175.269 175.510 -0.210 0.000 1.647 81 N CA -0.660 52.317 53.050 -0.121 0.000 0.737 81 N CB -0.114 38.159 38.487 -0.358 0.000 2.178 81 N HN 0.400 nan 8.380 nan 0.000 0.638 82 N N -1.249 117.169 118.700 -0.470 0.000 2.512 82 N HA 0.015 4.769 4.740 0.025 0.000 0.183 82 N C 0.163 175.318 175.510 -0.591 0.000 1.073 82 N CA 0.918 53.592 53.050 -0.626 0.000 0.911 82 N CB -0.200 37.767 38.487 -0.866 0.000 0.964 82 N HN 0.459 nan 8.380 nan 0.000 0.447 83 Y N -0.352 119.937 120.300 -0.018 0.000 2.535 83 Y HA 0.378 4.942 4.550 0.024 0.000 0.266 83 Y C 0.742 176.659 175.900 0.028 0.000 1.088 83 Y CA -0.105 57.995 58.100 0.001 0.000 1.285 83 Y CB 0.582 39.034 38.460 -0.013 0.000 1.166 83 Y HN -0.210 nan 8.280 nan 0.000 0.525 84 R N -0.177 120.424 120.500 0.168 0.000 2.764 84 R HA 0.415 4.769 4.340 0.025 0.000 0.270 84 R C -1.631 174.736 176.300 0.111 0.000 1.014 84 R CA -0.880 55.310 56.100 0.150 0.000 0.904 84 R CB 1.632 32.070 30.300 0.230 0.000 1.236 84 R HN -0.164 nan 8.270 nan 0.000 0.466 85 N N 0.211 118.917 118.700 0.009 0.000 2.571 85 N HA 0.284 5.039 4.740 0.025 0.000 0.286 85 N C -1.074 174.249 175.510 -0.310 0.000 1.138 85 N CA -0.204 52.755 53.050 -0.151 0.000 0.859 85 N CB 2.085 40.408 38.487 -0.273 0.000 1.414 85 N HN 0.713 nan 8.380 nan 0.000 0.529 86 A N 2.198 124.942 122.820 -0.126 0.000 2.275 86 A HA 0.147 4.482 4.320 0.025 0.000 0.212 86 A C 0.073 177.654 177.584 -0.006 0.000 1.201 86 A CA 0.033 52.034 52.037 -0.059 0.000 0.843 86 A CB -0.531 18.465 19.000 -0.007 0.000 0.873 86 A HN 0.784 nan 8.150 nan 0.000 0.492 87 H N 0.699 119.821 119.070 0.086 0.000 2.506 87 H HA -0.160 4.411 4.556 0.025 0.000 0.323 87 H C 0.168 175.528 175.328 0.054 0.000 1.076 87 H CA 1.003 57.085 56.048 0.057 0.000 1.108 87 H CB -2.027 27.754 29.762 0.031 0.000 1.569 87 H HN 0.771 nan 8.280 nan 0.000 0.399 88 S N -1.787 114.015 115.700 0.169 0.000 2.643 88 S HA 0.923 5.407 4.470 0.025 0.000 0.270 88 S C -0.811 173.893 174.600 0.174 0.000 1.166 88 S CA -0.535 57.760 58.200 0.158 0.000 0.815 88 S CB 2.873 66.162 63.200 0.149 0.000 1.139 88 S HN 0.991 nan 8.310 nan 0.000 0.472 89 A N 0.467 123.354 122.820 0.111 0.000 2.540 89 A HA 0.765 5.100 4.320 0.025 0.000 0.297 89 A C -0.743 176.789 177.584 -0.087 0.000 1.056 89 A CA -0.644 51.328 52.037 -0.108 0.000 0.700 89 A CB 1.406 20.344 19.000 -0.103 0.000 1.280 89 A HN 0.846 nan 8.150 nan 0.000 0.398 90 T N 2.038 116.457 114.554 -0.226 0.000 2.855 90 T HA 0.763 5.128 4.350 0.025 0.000 0.281 90 T C 0.054 174.450 174.700 -0.506 0.000 1.007 90 T CA -0.032 61.816 62.100 -0.419 0.000 1.009 90 T CB 1.517 69.919 68.868 -0.777 0.000 0.983 90 T HN 1.144 nan 8.240 nan 0.000 0.455 91 T N -0.074 114.193 114.554 -0.479 0.000 2.841 91 T HA 0.626 4.991 4.350 0.025 0.000 0.283 91 T C -1.140 173.301 174.700 -0.433 0.000 1.000 91 T CA -0.875 61.030 62.100 -0.326 0.000 0.977 91 T CB 1.184 69.957 68.868 -0.157 0.000 0.979 91 T HN 0.568 nan 8.240 nan 0.000 0.446 92 W N 1.660 122.594 121.300 -0.611 0.000 2.529 92 W HA 0.607 5.280 4.660 0.021 0.000 0.321 92 W C -0.036 176.177 176.519 -0.510 0.000 1.047 92 W CA -0.872 56.081 57.345 -0.653 0.000 1.216 92 W CB 2.300 30.920 29.460 -1.400 0.000 1.357 92 W HN 0.739 nan 8.180 nan 0.000 0.489 93 S N 1.783 117.461 115.700 -0.037 0.000 2.557 93 S HA 0.879 5.364 4.470 0.025 0.000 0.291 93 S C -0.220 174.419 174.600 0.065 0.000 1.116 93 S CA 0.001 58.205 58.200 0.006 0.000 0.992 93 S CB 1.471 64.671 63.200 0.000 0.000 1.028 93 S HN 0.774 nan 8.310 nan 0.000 0.484 94 G N 2.709 111.570 108.800 0.102 0.000 2.435 94 G HA2 0.549 4.524 3.960 0.025 0.000 0.296 94 G HA3 0.549 4.524 3.960 0.025 0.000 0.296 94 G C -2.134 172.856 174.900 0.150 0.000 1.240 94 G CA -0.621 44.560 45.100 0.134 0.000 0.872 94 G HN 0.901 nan 8.290 nan 0.000 0.480 95 Q N -1.410 118.486 119.800 0.160 0.000 2.418 95 Q HA 0.625 4.980 4.340 0.025 0.000 0.282 95 Q C -1.923 174.184 176.000 0.180 0.000 1.044 95 Q CA -1.087 54.816 55.803 0.167 0.000 0.813 95 Q CB 2.689 31.502 28.738 0.125 0.000 1.428 95 Q HN 0.787 nan 8.270 nan 0.000 0.402 96 Y N 1.130 121.471 120.300 0.068 0.000 2.320 96 Y HA 0.595 5.161 4.550 0.027 0.000 0.334 96 Y C -1.519 174.430 175.900 0.081 0.000 1.055 96 Y CA -0.679 57.444 58.100 0.037 0.000 1.143 96 Y CB 1.484 39.936 38.460 -0.014 0.000 1.193 96 Y HN 0.497 nan 8.280 nan 0.000 0.477 97 V N 7.198 126.752 119.914 -0.600 0.000 2.407 97 V HA 0.580 4.715 4.120 0.025 0.000 0.291 97 V C 0.487 176.169 176.094 -0.687 0.000 1.018 97 V CA -0.323 61.699 62.300 -0.464 0.000 0.842 97 V CB 1.009 32.738 31.823 -0.157 0.000 0.996 97 V HN 1.065 nan 8.190 nan 0.000 0.426 98 G N 2.438 110.886 108.800 -0.587 0.000 2.537 98 G HA2 0.844 4.819 3.960 0.025 0.000 0.297 98 G HA3 0.844 4.819 3.960 0.025 0.000 0.297 98 G C 0.159 175.018 174.900 -0.068 0.000 1.310 98 G CA 0.035 44.977 45.100 -0.262 0.000 1.027 98 G HN 1.459 nan 8.290 nan 0.000 0.505 99 G N -2.400 106.411 108.800 0.018 0.000 2.315 99 G HA2 0.465 4.439 3.960 0.025 0.000 0.296 99 G HA3 0.465 4.439 3.960 0.025 0.000 0.296 99 G C 0.897 175.819 174.900 0.037 0.000 1.289 99 G CA 0.532 45.646 45.100 0.024 0.000 0.996 99 G HN 1.563 nan 8.290 nan 0.000 0.487 100 A N -0.272 122.565 122.820 0.030 0.000 1.908 100 A HA 0.251 4.586 4.320 0.025 0.000 0.218 100 A C 1.304 178.908 177.584 0.033 0.000 1.181 100 A CA 2.439 54.493 52.037 0.028 0.000 0.627 100 A CB -0.583 18.430 19.000 0.022 0.000 0.818 100 A HN 1.519 nan 8.150 nan 0.000 0.445 101 E N -0.268 119.958 120.200 0.043 0.000 2.376 101 E HA 0.636 5.001 4.350 0.025 0.000 0.236 101 E C -0.334 176.323 176.600 0.095 0.000 0.962 101 E CA -0.405 56.032 56.400 0.063 0.000 0.768 101 E CB 0.743 30.480 29.700 0.062 0.000 1.236 101 E HN 0.353 nan 8.360 nan 0.000 0.431 102 A N 3.509 126.403 122.820 0.125 0.000 2.498 102 A HA 0.491 4.826 4.320 0.025 0.000 0.239 102 A C -0.195 177.628 177.584 0.398 0.000 1.068 102 A CA -0.302 51.859 52.037 0.208 0.000 0.766 102 A CB 0.177 19.378 19.000 0.335 0.000 1.003 102 A HN 0.713 nan 8.150 nan 0.000 0.497 103 R N 0.571 121.250 120.500 0.299 0.000 2.764 103 R HA 0.742 5.097 4.340 0.025 0.000 0.270 103 R C -1.517 174.882 176.300 0.164 0.000 1.014 103 R CA -0.672 55.649 56.100 0.368 0.000 0.904 103 R CB 0.685 31.157 30.300 0.286 0.000 1.236 103 R HN 0.405 nan 8.270 nan 0.000 0.466 104 I N 1.892 122.571 120.570 0.181 0.000 2.420 104 I HA 0.356 4.541 4.170 0.025 0.000 0.282 104 I C -0.783 175.514 176.117 0.300 0.000 1.019 104 I CA -0.888 60.498 61.300 0.144 0.000 1.130 104 I CB 1.531 39.494 38.000 -0.061 0.000 1.262 104 I HN 0.436 nan 8.210 nan 0.000 0.454 105 N N 5.022 123.856 118.700 0.223 0.000 2.434 105 N HA 0.406 5.160 4.740 0.025 0.000 0.272 105 N C -0.178 175.479 175.510 0.246 0.000 1.040 105 N CA -0.126 53.056 53.050 0.221 0.000 0.956 105 N CB 1.883 40.454 38.487 0.141 0.000 1.108 105 N HN 0.623 nan 8.380 nan 0.000 0.481 106 T N -0.929 113.805 114.554 0.300 0.000 2.901 106 T HA 0.461 4.826 4.350 0.025 0.000 0.293 106 T C -0.697 174.147 174.700 0.241 0.000 1.084 106 T CA -0.895 61.386 62.100 0.301 0.000 1.008 106 T CB 2.358 71.514 68.868 0.480 0.000 1.170 106 T HN 0.178 nan 8.240 nan 0.000 0.509 107 Q N 0.950 120.837 119.800 0.145 0.000 2.377 107 Q HA 0.477 4.831 4.340 0.025 0.000 0.271 107 Q C -1.181 174.813 176.000 -0.010 0.000 1.077 107 Q CA -0.745 55.048 55.803 -0.017 0.000 0.820 107 Q CB 2.725 31.430 28.738 -0.055 0.000 1.347 107 Q HN 0.907 nan 8.270 nan 0.000 0.444 108 W N 1.806 123.000 121.300 -0.176 0.000 3.033 108 W HA 0.701 5.373 4.660 0.019 0.000 0.336 108 W C -1.897 174.428 176.519 -0.323 0.000 1.173 108 W CA -0.993 56.099 57.345 -0.422 0.000 1.185 108 W CB 0.882 29.814 29.460 -0.879 0.000 1.425 108 W HN 0.387 nan 8.180 nan 0.000 0.536 109 L N 4.001 125.257 121.223 0.055 0.000 2.349 109 L HA 0.378 4.733 4.340 0.025 0.000 0.278 109 L C -0.868 176.034 176.870 0.054 0.000 0.996 109 L CA -1.020 53.847 54.840 0.045 0.000 0.825 109 L CB 1.799 43.828 42.059 -0.050 0.000 1.243 109 L HN 0.263 nan 8.230 nan 0.000 0.412 110 L N 3.496 124.806 121.223 0.145 0.000 2.280 110 L HA 0.582 4.937 4.340 0.025 0.000 0.287 110 L C -0.391 176.484 176.870 0.008 0.000 1.023 110 L CA 0.244 55.094 54.840 0.018 0.000 0.819 110 L CB 1.447 43.495 42.059 -0.019 0.000 1.212 110 L HN 0.460 nan 8.230 nan 0.000 0.420 111 T N 3.332 117.880 114.554 -0.010 0.000 2.797 111 T HA 0.555 4.920 4.350 0.025 0.000 0.279 111 T C -0.107 174.594 174.700 0.002 0.000 0.991 111 T CA -0.413 61.678 62.100 -0.015 0.000 0.979 111 T CB 1.183 70.038 68.868 -0.021 0.000 0.943 111 T HN 0.640 nan 8.240 nan 0.000 0.444 112 S N 1.505 117.198 115.700 -0.012 0.000 2.525 112 S HA 0.617 5.101 4.470 0.025 0.000 0.290 112 S C 0.775 175.374 174.600 -0.002 0.000 1.152 112 S CA -0.872 57.331 58.200 0.004 0.000 1.072 112 S CB 1.279 64.467 63.200 -0.021 0.000 1.027 112 S HN 0.913 nan 8.310 nan 0.000 0.500 113 G N 2.178 110.992 108.800 0.023 0.000 2.334 113 G HA2 0.436 4.411 3.960 0.025 0.000 0.261 113 G HA3 0.436 4.411 3.960 0.025 0.000 0.261 113 G C 0.149 175.030 174.900 -0.031 0.000 1.257 113 G CA -0.183 44.916 45.100 -0.003 0.000 0.935 113 G HN 0.695 nan 8.290 nan 0.000 0.480 114 T N -0.798 113.731 114.554 -0.042 0.000 2.887 114 T HA 0.747 5.112 4.350 0.025 0.000 0.292 114 T C 0.490 175.164 174.700 -0.043 0.000 1.087 114 T CA -0.265 61.803 62.100 -0.053 0.000 1.009 114 T CB 1.550 70.372 68.868 -0.077 0.000 1.203 114 T HN 0.703 nan 8.240 nan 0.000 0.518 115 T N -0.527 114.004 114.554 -0.038 0.000 2.788 115 T HA 0.345 4.709 4.350 0.025 0.000 0.287 115 T C 1.049 175.744 174.700 -0.008 0.000 1.007 115 T CA -0.462 61.626 62.100 -0.021 0.000 1.005 115 T CB 0.512 69.372 68.868 -0.013 0.000 1.012 115 T HN 0.695 nan 8.240 nan 0.000 0.530 116 E N 0.756 120.960 120.200 0.007 0.000 2.118 116 E HA -0.087 4.277 4.350 0.025 0.000 0.195 116 E C 2.397 179.030 176.600 0.056 0.000 0.992 116 E CA 1.474 57.891 56.400 0.028 0.000 0.804 116 E CB -0.700 29.017 29.700 0.028 0.000 0.741 116 E HN 0.781 nan 8.360 nan 0.000 0.458 117 A N 1.184 124.038 122.820 0.057 0.000 1.948 117 A HA -0.206 4.129 4.320 0.025 0.000 0.220 117 A C 1.570 179.240 177.584 0.143 0.000 1.177 117 A CA 1.684 53.781 52.037 0.100 0.000 0.636 117 A CB -0.252 18.793 19.000 0.075 0.000 0.815 117 A HN 0.165 nan 8.150 nan 0.000 0.449 118 N N -0.808 117.908 118.700 0.027 0.000 2.203 118 N HA 0.252 5.006 4.740 0.025 0.000 0.207 118 N C 1.388 176.759 175.510 -0.233 0.000 1.130 118 N CA 0.744 53.716 53.050 -0.130 0.000 0.861 118 N CB 0.119 38.519 38.487 -0.144 0.000 1.005 118 N HN 0.424 nan 8.380 nan 0.000 0.507 119 A N 1.467 124.244 122.820 -0.072 0.000 2.032 119 A HA -0.149 4.185 4.320 0.025 0.000 0.221 119 A C 1.889 179.432 177.584 -0.068 0.000 1.165 119 A CA 0.978 52.983 52.037 -0.053 0.000 0.645 119 A CB -0.975 18.033 19.000 0.013 0.000 0.807 119 A HN 0.662 nan 8.150 nan 0.000 0.453 120 W N 0.996 122.292 121.300 -0.007 0.000 2.525 120 W HA -0.045 4.630 4.660 0.024 0.000 0.259 120 W C 0.823 177.337 176.519 -0.009 0.000 1.253 120 W CA 1.106 58.446 57.345 -0.009 0.000 1.262 120 W CB -0.338 29.117 29.460 -0.009 0.000 1.122 120 W HN 0.502 nan 8.180 nan 0.000 0.607 121 K N 1.268 121.026 120.400 -1.070 0.000 2.618 121 K HA 0.234 4.569 4.320 0.025 0.000 0.207 121 K C 1.280 177.618 176.600 -0.437 0.000 1.058 121 K CA 0.563 56.312 56.287 -0.896 0.000 1.086 121 K CB 0.003 31.626 32.500 -1.460 0.000 0.827 121 K HN -0.049 nan 8.250 nan 0.000 0.481 122 S N -0.370 115.161 115.700 -0.282 0.000 2.461 122 S HA -0.013 4.472 4.470 0.025 0.000 0.228 122 S C 0.433 174.972 174.600 -0.101 0.000 1.005 122 S CA 0.164 58.267 58.200 -0.162 0.000 0.942 122 S CB -0.177 62.959 63.200 -0.107 0.000 0.776 122 S HN 0.241 nan 8.310 nan 0.000 0.514 123 T N 2.436 116.937 114.554 -0.088 0.000 2.812 123 T HA 0.604 4.969 4.350 0.025 0.000 0.282 123 T C -0.709 173.970 174.700 -0.035 0.000 0.990 123 T CA -0.649 61.424 62.100 -0.046 0.000 0.960 123 T CB 1.576 70.422 68.868 -0.036 0.000 0.948 123 T HN 0.188 nan 8.240 nan 0.000 0.438 124 L N 2.751 123.980 121.223 0.011 0.000 2.343 124 L HA 0.810 5.165 4.340 0.025 0.000 0.275 124 L C -0.159 176.695 176.870 -0.027 0.000 1.056 124 L CA -1.095 53.766 54.840 0.036 0.000 0.804 124 L CB 1.616 43.769 42.059 0.158 0.000 1.203 124 L HN 0.337 nan 8.230 nan 0.000 0.440 125 V N 1.567 121.350 119.914 -0.219 0.000 2.769 125 V HA 0.990 5.125 4.120 0.025 0.000 0.312 125 V C -0.149 175.363 176.094 -0.971 0.000 1.061 125 V CA 0.131 62.131 62.300 -0.499 0.000 0.931 125 V CB 1.803 33.448 31.823 -0.296 0.000 1.010 125 V HN 0.881 nan 8.190 nan 0.000 0.433 126 G N 3.895 111.678 108.800 -1.695 0.000 2.619 126 G HA2 0.663 4.637 3.960 0.025 0.000 0.305 126 G HA3 0.663 4.637 3.960 0.025 0.000 0.305 126 G C -1.652 172.526 174.900 -1.204 0.000 1.330 126 G CA -0.269 43.932 45.100 -1.498 0.000 0.789 126 G HN 1.406 nan 8.290 nan 0.000 0.487 127 H N -1.491 117.219 119.070 -0.600 0.000 2.821 127 H HA 0.832 5.399 4.556 0.019 0.000 0.373 127 H C -1.799 173.633 175.328 0.173 0.000 1.165 127 H CA -0.977 54.950 56.048 -0.203 0.000 1.154 127 H CB 2.843 32.534 29.762 -0.118 0.000 1.765 127 H HN 0.301 nan 8.280 nan 0.000 0.549 128 D N 1.141 121.752 120.400 0.352 0.000 2.819 128 D HA 0.326 4.981 4.640 0.025 0.000 0.232 128 D C -0.799 175.566 176.300 0.109 0.000 1.160 128 D CA -0.530 53.594 54.000 0.206 0.000 0.858 128 D CB 2.556 43.506 40.800 0.250 0.000 1.610 128 D HN 0.661 nan 8.370 nan 0.000 0.481 129 T N 1.886 116.426 114.554 -0.024 0.000 2.791 129 T HA 0.482 4.847 4.350 0.025 0.000 0.288 129 T C -0.351 174.313 174.700 -0.059 0.000 0.999 129 T CA -0.427 61.709 62.100 0.061 0.000 0.952 129 T CB 0.231 69.175 68.868 0.128 0.000 0.938 129 T HN 0.059 nan 8.240 nan 0.000 0.444 130 F N 2.314 122.426 119.950 0.271 0.000 2.458 130 F HA 0.691 5.236 4.527 0.031 0.000 0.330 130 F C 1.149 177.251 175.800 0.503 0.000 1.082 130 F CA -0.561 57.654 58.000 0.359 0.000 0.995 130 F CB 1.963 41.141 39.000 0.296 0.000 1.170 130 F HN 0.585 nan 8.300 nan 0.000 0.478 131 T N -1.934 113.079 114.554 0.766 0.000 2.812 131 T HA 0.368 4.733 4.350 0.025 0.000 0.294 131 T C 0.110 175.098 174.700 0.479 0.000 1.159 131 T CA -1.065 61.424 62.100 0.649 0.000 1.008 131 T CB 1.876 70.958 68.868 0.356 0.000 1.289 131 T HN 0.536 nan 8.240 nan 0.000 0.514 132 K N 0.300 120.759 120.400 0.098 0.000 2.525 132 K HA 0.267 4.601 4.320 0.025 0.000 0.192 132 K C 0.410 177.091 176.600 0.136 0.000 1.029 132 K CA 0.146 56.373 56.287 -0.100 0.000 1.029 132 K CB -0.156 32.088 32.500 -0.426 0.000 0.814 132 K HN 0.416 nan 8.250 nan 0.000 0.503 133 V N 0.000 120.024 119.914 0.184 0.000 2.409 133 V HA 0.000 4.135 4.120 0.025 0.000 0.244 133 V CA 0.000 62.328 62.300 0.048 0.000 1.235 133 V CB 0.000 31.844 31.823 0.036 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556