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 1qp1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 2.227 122.820 120.570 0.038 0.000 2.325 2 I HA 0.206 4.377 4.170 0.002 0.000 0.291 2 I C 0.386 176.526 176.117 0.038 0.000 1.019 2 I CA -0.419 60.902 61.300 0.035 0.000 1.302 2 I CB 0.928 38.946 38.000 0.030 0.000 1.401 2 I HN 0.123 nan 8.210 nan 0.000 0.485 3 Q N 6.020 125.843 119.800 0.038 0.000 2.259 3 Q HA 0.472 4.813 4.340 0.002 0.000 0.249 3 Q C -0.766 175.260 176.000 0.044 0.000 0.914 3 Q CA -0.596 55.233 55.803 0.044 0.000 0.904 3 Q CB 1.843 30.607 28.738 0.044 0.000 1.213 3 Q HN 0.446 nan 8.270 nan 0.000 0.428 4 M N 1.777 121.408 119.600 0.051 0.000 2.243 4 M HA 0.322 4.803 4.480 0.002 0.000 0.324 4 M C -0.644 175.697 176.300 0.069 0.000 1.031 4 M CA -0.356 54.972 55.300 0.047 0.000 0.949 4 M CB 1.567 34.184 32.600 0.028 0.000 1.615 4 M HN 0.421 nan 8.290 nan 0.000 0.430 5 T N 3.373 117.972 114.554 0.074 0.000 2.772 5 T HA 0.432 4.783 4.350 0.002 0.000 0.288 5 T C -0.424 174.341 174.700 0.108 0.000 0.994 5 T CA -0.373 61.779 62.100 0.086 0.000 0.951 5 T CB 1.241 70.154 68.868 0.076 0.000 0.933 5 T HN 0.588 nan 8.240 nan 0.000 0.447 6 Q N 2.232 122.104 119.800 0.121 0.000 2.312 6 Q HA 0.680 5.021 4.340 0.002 0.000 0.263 6 Q C -1.107 174.977 176.000 0.139 0.000 0.995 6 Q CA -0.529 55.368 55.803 0.156 0.000 0.853 6 Q CB 1.411 30.252 28.738 0.172 0.000 1.300 6 Q HN 0.601 nan 8.270 nan 0.000 0.448 7 S N 3.685 119.477 115.700 0.153 0.000 2.541 7 S HA 0.704 5.175 4.470 0.002 0.000 0.280 7 S C -2.669 172.003 174.600 0.121 0.000 1.112 7 S CA -1.425 56.845 58.200 0.117 0.000 0.925 7 S CB 1.503 64.762 63.200 0.098 0.000 1.067 7 S HN 0.548 nan 8.310 nan 0.000 0.479 8 P HA 0.458 nan 4.420 nan 0.000 0.306 8 P C 0.149 177.494 177.300 0.075 0.000 1.309 8 P CA -0.457 62.688 63.100 0.075 0.000 0.759 8 P CB 0.582 32.316 31.700 0.057 0.000 1.314 9 S N -1.362 114.374 115.700 0.060 0.000 2.406 9 S HA 0.066 4.537 4.470 0.002 0.000 0.224 9 S C 0.925 175.552 174.600 0.046 0.000 1.030 9 S CA 0.725 58.957 58.200 0.053 0.000 0.958 9 S CB -0.357 62.871 63.200 0.047 0.000 0.811 9 S HN 0.747 nan 8.310 nan 0.000 0.489 10 S N 0.464 116.192 115.700 0.047 0.000 2.547 10 S HA 0.743 5.214 4.470 0.002 0.000 0.270 10 S C -1.377 173.251 174.600 0.045 0.000 1.150 10 S CA -1.170 57.058 58.200 0.047 0.000 0.850 10 S CB 1.751 64.974 63.200 0.038 0.000 1.118 10 S HN 0.315 nan 8.310 nan 0.000 0.461 11 L N -1.344 119.908 121.223 0.048 0.000 2.540 11 L HA 1.007 5.348 4.340 0.002 0.000 0.256 11 L C -0.729 176.164 176.870 0.039 0.000 1.001 11 L CA -0.690 54.173 54.840 0.040 0.000 0.843 11 L CB 1.757 43.836 42.059 0.034 0.000 1.436 11 L HN 0.991 nan 8.230 nan 0.000 0.410 12 S N 0.435 116.152 115.700 0.029 0.000 2.594 12 S HA 1.011 5.482 4.470 0.002 0.000 0.296 12 S C -0.637 173.973 174.600 0.016 0.000 1.124 12 S CA 0.209 58.425 58.200 0.026 0.000 1.011 12 S CB 1.453 64.668 63.200 0.024 0.000 1.016 12 S HN 1.689 nan 8.310 nan 0.000 0.485 13 A N 2.624 125.452 122.820 0.014 0.000 2.552 13 A HA 0.952 5.273 4.320 0.002 0.000 0.288 13 A C -0.376 177.210 177.584 0.003 0.000 1.193 13 A CA -0.870 51.169 52.037 0.003 0.000 0.713 13 A CB 1.166 20.163 19.000 -0.006 0.000 1.305 13 A HN 1.336 nan 8.150 nan 0.000 0.424 14 S N -0.653 115.044 115.700 -0.006 0.000 2.621 14 S HA 0.615 5.086 4.470 0.002 0.000 0.302 14 S C -0.127 174.466 174.600 -0.012 0.000 1.093 14 S CA -0.736 57.461 58.200 -0.005 0.000 1.017 14 S CB 1.334 64.530 63.200 -0.007 0.000 1.077 14 S HN 0.973 nan 8.310 nan 0.000 0.517 15 V N 2.048 121.956 119.914 -0.009 0.000 2.726 15 V HA 0.273 4.394 4.120 0.002 0.000 0.304 15 V C 1.639 177.716 176.094 -0.028 0.000 1.115 15 V CA 1.979 64.270 62.300 -0.016 0.000 1.264 15 V CB -0.378 31.439 31.823 -0.010 0.000 0.867 15 V HN 1.471 nan 8.190 nan 0.000 0.498 16 G N 3.572 112.347 108.800 -0.042 0.000 2.225 16 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 16 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 16 G C 0.025 174.889 174.900 -0.060 0.000 0.988 16 G CA 0.148 45.217 45.100 -0.053 0.000 0.625 16 G HN 0.687 nan 8.290 nan 0.000 0.527 17 D N 0.210 120.578 120.400 -0.054 0.000 2.357 17 D HA 0.415 5.056 4.640 0.002 0.000 0.242 17 D C 0.915 177.166 176.300 -0.082 0.000 1.153 17 D CA -0.148 53.817 54.000 -0.057 0.000 0.918 17 D CB 0.613 41.388 40.800 -0.042 0.000 1.181 17 D HN 0.477 nan 8.370 nan 0.000 0.435 18 R N 0.743 121.193 120.500 -0.083 0.000 2.349 18 R HA 0.464 4.805 4.340 0.002 0.000 0.299 18 R C -1.370 174.867 176.300 -0.106 0.000 1.027 18 R CA -0.500 55.534 56.100 -0.110 0.000 0.958 18 R CB 0.658 30.897 30.300 -0.102 0.000 1.047 18 R HN 0.150 nan 8.270 nan 0.000 0.468 19 V N 3.272 123.100 119.914 -0.144 0.000 2.656 19 V HA 0.344 4.465 4.120 0.002 0.000 0.307 19 V C -0.579 175.423 176.094 -0.153 0.000 1.051 19 V CA -0.644 61.584 62.300 -0.120 0.000 0.893 19 V CB 2.390 34.148 31.823 -0.107 0.000 0.999 19 V HN 0.873 nan 8.190 nan 0.000 0.426 20 T N 6.132 120.626 114.554 -0.100 0.000 2.792 20 T HA 0.716 5.067 4.350 0.002 0.000 0.280 20 T C -0.500 174.181 174.700 -0.032 0.000 0.990 20 T CA -0.134 61.911 62.100 -0.091 0.000 0.960 20 T CB 1.026 69.861 68.868 -0.056 0.000 0.939 20 T HN 0.373 nan 8.240 nan 0.000 0.439 21 I N 2.954 123.509 120.570 -0.025 0.000 2.569 21 I HA 0.499 4.670 4.170 0.002 0.000 0.296 21 I C 0.316 176.524 176.117 0.151 0.000 1.028 21 I CA -0.726 60.614 61.300 0.066 0.000 1.082 21 I CB 2.394 40.439 38.000 0.075 0.000 1.264 21 I HN 0.659 nan 8.210 nan 0.000 0.429 22 T N 1.383 116.082 114.554 0.242 0.000 2.885 22 T HA 0.637 4.988 4.350 0.002 0.000 0.285 22 T C -0.871 174.070 174.700 0.402 0.000 1.019 22 T CA -0.669 61.620 62.100 0.314 0.000 1.010 22 T CB 1.532 70.513 68.868 0.188 0.000 1.022 22 T HN 0.549 nan 8.240 nan 0.000 0.466 23 c N 2.243 121.102 118.600 0.432 0.000 2.431 23 c HA 0.620 5.191 4.570 0.002 0.000 0.321 23 c C -0.448 173.783 174.090 0.236 0.000 1.202 23 c CA -0.551 55.943 56.329 0.274 0.000 1.398 23 c CB 1.236 43.793 42.510 0.079 0.000 2.047 23 c HN 1.012 nan 8.230 nan 0.000 0.465 24 Q N 1.934 121.828 119.800 0.157 0.000 2.322 24 Q HA 0.682 5.023 4.340 0.002 0.000 0.265 24 Q C -0.417 175.648 176.000 0.107 0.000 0.985 24 Q CA -0.019 55.863 55.803 0.132 0.000 0.849 24 Q CB 1.844 30.637 28.738 0.091 0.000 1.274 24 Q HN 0.878 nan 8.270 nan 0.000 0.449 25 A N 1.323 124.218 122.820 0.125 0.000 2.289 25 A HA 0.337 4.658 4.320 0.002 0.000 0.298 25 A C 0.849 178.472 177.584 0.066 0.000 1.208 25 A CA -0.314 51.776 52.037 0.090 0.000 0.845 25 A CB 0.603 19.674 19.000 0.119 0.000 1.125 25 A HN 0.870 nan 8.150 nan 0.000 0.517 26 S N 1.942 117.671 115.700 0.049 0.000 2.603 26 S HA 0.022 4.493 4.470 0.002 0.000 0.229 26 S C 0.476 175.098 174.600 0.036 0.000 0.972 26 S CA 0.683 58.907 58.200 0.040 0.000 0.935 26 S CB -0.367 62.855 63.200 0.036 0.000 0.769 26 S HN 0.745 nan 8.310 nan 0.000 0.536 27 Q N 0.158 119.983 119.800 0.041 0.000 2.462 27 Q HA 0.312 4.653 4.340 0.002 0.000 0.285 27 Q C -1.924 174.106 176.000 0.050 0.000 1.035 27 Q CA -0.956 54.869 55.803 0.037 0.000 0.799 27 Q CB 0.896 29.653 28.738 0.032 0.000 1.452 27 Q HN 0.186 nan 8.270 nan 0.000 0.404 28 D N 2.227 122.652 120.400 0.042 0.000 2.424 28 D HA 0.092 4.733 4.640 0.002 0.000 0.244 28 D C 0.296 176.627 176.300 0.053 0.000 1.134 28 D CA 0.025 54.055 54.000 0.050 0.000 0.881 28 D CB 0.722 41.538 40.800 0.027 0.000 1.191 28 D HN 0.619 nan 8.370 nan 0.000 0.445 29 I N -0.351 120.259 120.570 0.066 0.000 3.621 29 I HA 0.145 4.316 4.170 0.002 0.000 0.325 29 I C -0.345 175.745 176.117 -0.044 0.000 1.554 29 I CA -0.556 60.760 61.300 0.027 0.000 1.053 29 I CB -0.635 37.352 38.000 -0.021 0.000 1.302 29 I HN 0.232 nan 8.210 nan 0.000 0.518 30 S N 2.318 117.976 115.700 -0.069 0.000 3.477 30 S HA -0.230 4.241 4.470 0.002 0.000 0.371 30 S C 0.447 174.759 174.600 -0.479 0.000 0.965 30 S CA 1.160 59.219 58.200 -0.235 0.000 1.239 30 S CB -1.718 61.312 63.200 -0.283 0.000 0.918 30 S HN 0.820 nan 8.310 nan 0.000 0.498 31 D N -2.146 118.132 120.400 -0.203 0.000 3.067 31 D HA -0.201 4.440 4.640 0.002 0.000 0.216 31 D C -0.221 175.800 176.300 -0.466 0.000 1.162 31 D CA 1.574 55.435 54.000 -0.231 0.000 0.960 31 D CB -1.491 39.217 40.800 -0.153 0.000 1.129 31 D HN 0.775 nan 8.370 nan 0.000 0.408 32 Y N 0.224 120.262 120.300 -0.438 0.000 2.623 32 Y HA 0.454 5.005 4.550 0.002 0.000 0.341 32 Y C 0.558 175.945 175.900 -0.854 0.000 1.292 32 Y CA -0.354 57.182 58.100 -0.940 0.000 1.840 32 Y CB -0.171 37.685 38.460 -1.007 0.000 1.865 32 Y HN 0.089 nan 8.280 nan 0.000 0.440 33 L N 1.894 122.903 121.223 -0.357 0.000 2.408 33 L HA 0.705 5.046 4.340 0.002 0.000 0.268 33 L C -1.139 175.661 176.870 -0.117 0.000 0.986 33 L CA -0.576 54.054 54.840 -0.350 0.000 0.820 33 L CB 1.684 43.281 42.059 -0.771 0.000 1.303 33 L HN 0.172 nan 8.230 nan 0.000 0.411 34 I N 2.752 123.162 120.570 -0.267 0.000 2.603 34 I HA 0.397 4.568 4.170 0.002 0.000 0.300 34 I C -1.387 174.389 176.117 -0.567 0.000 1.017 34 I CA -0.319 60.770 61.300 -0.351 0.000 1.098 34 I CB 1.873 39.519 38.000 -0.590 0.000 1.279 34 I HN 0.584 nan 8.210 nan 0.000 0.437 35 W N 4.529 125.624 121.300 -0.343 0.000 2.475 35 W HA 0.533 5.194 4.660 0.001 0.000 0.317 35 W C -0.931 175.372 176.519 -0.360 0.000 1.046 35 W CA -0.324 56.824 57.345 -0.327 0.000 1.215 35 W CB 0.949 30.191 29.460 -0.364 0.000 1.335 35 W HN 0.227 nan 8.180 nan 0.000 0.471 36 Y N 1.290 121.693 120.300 0.171 0.000 2.487 36 Y HA 0.384 4.935 4.550 0.002 0.000 0.337 36 Y C 0.186 176.117 175.900 0.051 0.000 1.076 36 Y CA -1.220 56.951 58.100 0.118 0.000 1.115 36 Y CB 2.024 40.594 38.460 0.183 0.000 1.235 36 Y HN 0.278 nan 8.280 nan 0.000 0.468 37 Q N 2.389 122.265 119.800 0.127 0.000 2.312 37 Q HA 0.339 4.680 4.340 0.002 0.000 0.263 37 Q C -1.532 174.409 176.000 -0.099 0.000 0.995 37 Q CA -0.851 54.822 55.803 -0.218 0.000 0.853 37 Q CB 1.783 30.393 28.738 -0.213 0.000 1.300 37 Q HN 0.738 nan 8.270 nan 0.000 0.448 38 Q N 3.842 123.541 119.800 -0.169 0.000 2.397 38 Q HA 0.277 4.618 4.340 0.002 0.000 0.260 38 Q C -1.077 174.873 176.000 -0.083 0.000 1.002 38 Q CA -0.620 55.154 55.803 -0.048 0.000 0.716 38 Q CB 1.109 29.901 28.738 0.091 0.000 1.258 38 Q HN 0.505 nan 8.270 nan 0.000 0.477 39 K N 1.886 122.250 120.400 -0.059 0.000 2.180 39 K HA 0.159 4.480 4.320 0.002 0.000 0.251 39 K C 0.290 176.881 176.600 -0.016 0.000 1.014 39 K CA -0.530 55.737 56.287 -0.034 0.000 0.913 39 K CB 0.686 33.181 32.500 -0.009 0.000 1.008 39 K HN 0.612 nan 8.250 nan 0.000 0.490 40 L N 1.845 123.065 121.223 -0.005 0.000 2.584 40 L HA -0.085 4.256 4.340 0.002 0.000 0.272 40 L C 0.962 177.830 176.870 -0.003 0.000 1.195 40 L CA 1.564 56.404 54.840 -0.000 0.000 0.920 40 L CB -0.735 41.327 42.059 0.006 0.000 1.173 40 L HN 1.062 nan 8.230 nan 0.000 0.489 41 G N 3.849 112.644 108.800 -0.007 0.000 2.155 41 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 41 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 41 G C 0.337 175.226 174.900 -0.018 0.000 0.983 41 G CA 0.389 45.481 45.100 -0.013 0.000 0.676 41 G HN 0.608 nan 8.290 nan 0.000 0.528 42 K N -0.409 119.979 120.400 -0.020 0.000 2.331 42 K HA 0.841 5.162 4.320 0.002 0.000 0.238 42 K C 0.401 176.977 176.600 -0.041 0.000 1.058 42 K CA -0.215 56.057 56.287 -0.025 0.000 0.871 42 K CB 1.530 34.022 32.500 -0.014 0.000 1.292 42 K HN 0.558 nan 8.250 nan 0.000 0.470 43 A N 1.337 124.129 122.820 -0.046 0.000 2.287 43 A HA 0.502 4.823 4.320 0.002 0.000 0.273 43 A C -2.315 175.227 177.584 -0.070 0.000 1.091 43 A CA -1.282 50.709 52.037 -0.076 0.000 0.817 43 A CB -0.427 18.526 19.000 -0.077 0.000 1.069 43 A HN 0.313 nan 8.150 nan 0.000 0.492 44 P HA 0.141 nan 4.420 nan 0.000 0.271 44 P C -0.720 176.577 177.300 -0.006 0.000 1.216 44 P CA -0.035 63.010 63.100 -0.092 0.000 0.776 44 P CB 0.422 31.924 31.700 -0.329 0.000 0.881 45 N N 2.057 120.823 118.700 0.111 0.000 2.372 45 N HA 0.286 5.027 4.740 0.002 0.000 0.291 45 N C -0.785 174.906 175.510 0.302 0.000 1.024 45 N CA -0.706 52.441 53.050 0.161 0.000 0.873 45 N CB 1.154 39.690 38.487 0.082 0.000 1.206 45 N HN 0.328 nan 8.380 nan 0.000 0.486 46 L N 4.326 125.733 121.223 0.307 0.000 2.410 46 L HA 0.134 4.475 4.340 0.002 0.000 0.273 46 L C 0.811 177.727 176.870 0.076 0.000 1.144 46 L CA 0.073 55.003 54.840 0.151 0.000 0.863 46 L CB 0.472 42.573 42.059 0.070 0.000 1.140 46 L HN 0.625 nan 8.230 nan 0.000 0.463 47 L N 5.722 126.965 121.223 0.033 0.000 2.388 47 L HA 0.334 4.675 4.340 0.002 0.000 0.209 47 L C 0.173 177.106 176.870 0.104 0.000 1.061 47 L CA 0.231 55.096 54.840 0.041 0.000 0.834 47 L CB 0.267 42.300 42.059 -0.044 0.000 1.029 47 L HN 0.501 nan 8.230 nan 0.000 0.473 48 I N -0.745 119.898 120.570 0.121 0.000 2.722 48 I HA 0.264 4.435 4.170 0.002 0.000 0.295 48 I C -1.338 174.863 176.117 0.141 0.000 1.161 48 I CA -0.861 60.524 61.300 0.141 0.000 1.032 48 I CB 2.523 40.682 38.000 0.265 0.000 1.244 48 I HN -0.067 nan 8.210 nan 0.000 0.421 49 Y N 1.555 121.886 120.300 0.051 0.000 2.605 49 Y HA 0.596 5.146 4.550 0.001 0.000 0.343 49 Y C -0.198 175.781 175.900 0.132 0.000 1.036 49 Y CA -1.335 56.791 58.100 0.044 0.000 1.065 49 Y CB 0.899 39.330 38.460 -0.049 0.000 1.288 49 Y HN 0.557 nan 8.280 nan 0.000 0.481 50 D N 0.984 121.620 120.400 0.394 0.000 2.772 50 D HA -0.248 4.393 4.640 0.002 0.000 0.233 50 D C 1.148 177.465 176.300 0.027 0.000 1.143 50 D CA 1.699 55.804 54.000 0.175 0.000 0.700 50 D CB -1.262 39.635 40.800 0.161 0.000 1.076 50 D HN 1.510 nan 8.370 nan 0.000 0.430 51 A N -1.410 121.432 122.820 0.037 0.000 3.292 51 A HA -0.386 3.935 4.320 0.002 0.000 0.241 51 A C 1.658 179.355 177.584 0.189 0.000 0.569 51 A CA 3.230 55.329 52.037 0.103 0.000 1.149 51 A CB -1.733 17.349 19.000 0.137 0.000 1.321 51 A HN 1.369 nan 8.150 nan 0.000 0.679 52 S N -2.956 112.786 115.700 0.070 0.000 2.993 52 S HA 0.433 4.904 4.470 0.002 0.000 0.257 52 S C 0.079 174.650 174.600 -0.049 0.000 0.997 52 S CA 0.807 59.038 58.200 0.052 0.000 1.191 52 S CB 0.077 63.308 63.200 0.052 0.000 1.143 52 S HN 0.835 nan 8.310 nan 0.000 0.655 53 T N 3.718 118.158 114.554 -0.190 0.000 2.743 53 T HA 0.439 4.790 4.350 0.002 0.000 0.293 53 T C -0.055 174.465 174.700 -0.301 0.000 0.945 53 T CA -0.372 61.527 62.100 -0.335 0.000 1.030 53 T CB 0.602 69.024 68.868 -0.743 0.000 0.912 53 T HN 0.333 nan 8.240 nan 0.000 0.483 54 L N 3.282 124.437 121.223 -0.113 0.000 2.453 54 L HA 0.240 4.581 4.340 0.002 0.000 0.272 54 L C 0.921 177.815 176.870 0.040 0.000 1.182 54 L CA -0.366 54.475 54.840 0.001 0.000 0.858 54 L CB 0.637 42.725 42.059 0.049 0.000 1.120 54 L HN 0.642 nan 8.230 nan 0.000 0.474 55 E N 2.276 122.553 120.200 0.128 0.000 2.392 55 E HA 0.041 4.392 4.350 0.002 0.000 0.259 55 E C -0.415 176.270 176.600 0.140 0.000 1.108 55 E CA -0.210 56.314 56.400 0.207 0.000 0.916 55 E CB 0.861 30.681 29.700 0.200 0.000 0.989 55 E HN 0.450 nan 8.360 nan 0.000 0.432 56 T N 2.924 117.557 114.554 0.132 0.000 2.908 56 T HA 0.358 4.709 4.350 0.002 0.000 0.301 56 T C 0.894 175.647 174.700 0.089 0.000 1.019 56 T CA 1.474 63.632 62.100 0.097 0.000 1.152 56 T CB -0.215 68.702 68.868 0.082 0.000 0.966 56 T HN 0.805 nan 8.240 nan 0.000 0.540 57 G N 2.718 111.567 108.800 0.082 0.000 2.176 57 G HA2 -0.228 3.733 3.960 0.002 0.000 0.253 57 G HA3 -0.228 3.733 3.960 0.002 0.000 0.253 57 G C 0.194 175.159 174.900 0.108 0.000 0.979 57 G CA -0.005 45.145 45.100 0.083 0.000 0.641 57 G HN 0.793 nan 8.290 nan 0.000 0.530 58 V N 2.284 122.274 119.914 0.128 0.000 2.498 58 V HA 0.427 4.548 4.120 0.002 0.000 0.279 58 V C -1.136 175.078 176.094 0.201 0.000 1.048 58 V CA -1.370 61.042 62.300 0.187 0.000 0.967 58 V CB 1.176 33.111 31.823 0.186 0.000 0.988 58 V HN 0.154 nan 8.190 nan 0.000 0.473 59 P HA 0.001 nan 4.420 nan 0.000 0.266 59 P C 0.880 178.237 177.300 0.095 0.000 1.193 59 P CA 0.177 63.358 63.100 0.136 0.000 0.770 59 P CB 0.471 32.228 31.700 0.094 0.000 0.836 60 S N 2.713 118.419 115.700 0.010 0.000 2.595 60 S HA -0.141 4.330 4.470 0.002 0.000 0.235 60 S C 1.295 175.832 174.600 -0.104 0.000 0.974 60 S CA 0.389 58.575 58.200 -0.023 0.000 0.942 60 S CB -0.648 62.537 63.200 -0.026 0.000 0.766 60 S HN 0.534 nan 8.310 nan 0.000 0.536 61 R N -0.947 119.422 120.500 -0.220 0.000 2.299 61 R HA 0.285 4.626 4.340 0.002 0.000 0.197 61 R C -0.561 175.441 176.300 -0.497 0.000 0.971 61 R CA -0.009 55.872 56.100 -0.365 0.000 1.030 61 R CB -0.377 29.668 30.300 -0.426 0.000 0.932 61 R HN 0.367 nan 8.270 nan 0.000 0.477 62 F N 1.427 121.284 119.950 -0.155 0.000 2.399 62 F HA 0.446 4.973 4.527 0.001 0.000 0.334 62 F C 0.477 176.121 175.800 -0.259 0.000 1.097 62 F CA -0.731 57.105 58.000 -0.272 0.000 1.076 62 F CB 1.864 40.815 39.000 -0.082 0.000 1.162 62 F HN 0.032 nan 8.300 nan 0.000 0.495 63 S N 1.537 117.103 115.700 -0.224 0.000 2.550 63 S HA 0.883 5.354 4.470 0.002 0.000 0.270 63 S C -0.915 173.583 174.600 -0.170 0.000 1.145 63 S CA -0.511 57.604 58.200 -0.142 0.000 0.852 63 S CB 1.725 64.839 63.200 -0.144 0.000 1.119 63 S HN 1.010 nan 8.310 nan 0.000 0.465 64 G N 0.979 109.771 108.800 -0.014 0.000 2.524 64 G HA2 0.745 4.706 3.960 0.002 0.000 0.310 64 G HA3 0.745 4.706 3.960 0.002 0.000 0.310 64 G C -0.703 174.265 174.900 0.112 0.000 1.279 64 G CA -0.371 44.779 45.100 0.083 0.000 0.974 64 G HN 1.603 nan 8.290 nan 0.000 0.484 65 S N -0.665 115.135 115.700 0.167 0.000 2.671 65 S HA 0.976 5.447 4.470 0.002 0.000 0.277 65 S C -0.123 174.598 174.600 0.201 0.000 1.165 65 S CA -0.212 58.070 58.200 0.137 0.000 0.822 65 S CB 1.788 65.015 63.200 0.045 0.000 1.150 65 S HN 2.541 nan 8.310 nan 0.000 0.479 66 G N -0.216 108.624 108.800 0.067 0.000 2.340 66 G HA2 0.493 4.454 3.960 0.002 0.000 0.527 66 G HA3 0.493 4.454 3.960 0.002 0.000 0.527 66 G C -0.779 173.914 174.900 -0.346 0.000 1.381 66 G CA 0.051 45.046 45.100 -0.174 0.000 1.001 66 G HN 2.303 nan 8.290 nan 0.000 0.626 67 S N -1.113 114.147 115.700 -0.734 0.000 2.578 67 S HA 0.891 5.362 4.470 0.002 0.000 0.272 67 S C 1.094 175.446 174.600 -0.414 0.000 1.145 67 S CA 0.710 58.656 58.200 -0.422 0.000 0.835 67 S CB 1.242 64.337 63.200 -0.175 0.000 1.104 67 S HN 3.037 nan 8.310 nan 0.000 0.458 68 G N 1.977 110.697 108.800 -0.133 0.000 2.815 68 G HA2 -0.382 3.579 3.960 0.002 0.000 0.326 68 G HA3 -0.382 3.579 3.960 0.002 0.000 0.326 68 G C 0.936 175.836 174.900 0.001 0.000 1.191 68 G CA 1.826 46.894 45.100 -0.054 0.000 0.965 68 G HN 2.349 nan 8.290 nan 0.000 0.564 69 T N -1.683 112.833 114.554 -0.063 0.000 3.040 69 T HA 0.520 4.871 4.350 0.002 0.000 0.266 69 T C 0.430 175.121 174.700 -0.015 0.000 1.005 69 T CA 1.022 63.150 62.100 0.046 0.000 0.906 69 T CB 0.749 69.640 68.868 0.038 0.000 1.082 69 T HN 0.564 nan 8.240 nan 0.000 0.531 70 E N 1.109 121.138 120.200 -0.286 0.000 2.114 70 E HA 0.471 4.822 4.350 0.002 0.000 0.266 70 E C -1.594 174.732 176.600 -0.456 0.000 0.896 70 E CA -0.708 55.558 56.400 -0.224 0.000 0.750 70 E CB 1.043 30.662 29.700 -0.137 0.000 1.121 70 E HN 0.441 nan 8.360 nan 0.000 0.413 71 Y N 0.564 120.945 120.300 0.136 0.000 2.524 71 Y HA 0.423 4.974 4.550 0.002 0.000 0.344 71 Y C 0.336 176.446 175.900 0.350 0.000 1.012 71 Y CA -0.753 57.487 58.100 0.233 0.000 1.068 71 Y CB 2.426 41.038 38.460 0.252 0.000 1.249 71 Y HN 0.215 nan 8.280 nan 0.000 0.468 72 T N 3.181 118.023 114.554 0.479 0.000 2.886 72 T HA 0.444 4.795 4.350 0.002 0.000 0.292 72 T C -1.871 172.888 174.700 0.098 0.000 1.012 72 T CA -0.630 61.629 62.100 0.265 0.000 0.982 72 T CB 0.623 69.550 68.868 0.098 0.000 1.018 72 T HN 0.441 nan 8.240 nan 0.000 0.451 73 F N 2.594 122.275 119.950 -0.449 0.000 2.467 73 F HA 0.636 5.164 4.527 0.001 0.000 0.336 73 F C -0.253 175.275 175.800 -0.453 0.000 1.123 73 F CA -0.245 57.249 58.000 -0.844 0.000 0.964 73 F CB 1.448 39.300 39.000 -1.914 0.000 1.136 73 F HN 0.402 nan 8.300 nan 0.000 0.447 74 T N 7.221 121.238 114.554 -0.896 0.000 2.876 74 T HA 0.560 4.911 4.350 0.002 0.000 0.289 74 T C -0.592 173.644 174.700 -0.773 0.000 1.014 74 T CA -0.527 61.181 62.100 -0.653 0.000 0.986 74 T CB 1.512 70.163 68.868 -0.362 0.000 1.021 74 T HN 0.390 nan 8.240 nan 0.000 0.458 75 I N 2.775 123.013 120.570 -0.555 0.000 2.382 75 I HA 0.218 4.389 4.170 0.002 0.000 0.285 75 I C 1.479 177.392 176.117 -0.339 0.000 1.007 75 I CA -0.599 60.410 61.300 -0.484 0.000 1.142 75 I CB 1.867 39.640 38.000 -0.377 0.000 1.289 75 I HN 0.772 nan 8.210 nan 0.000 0.453 76 S N 2.852 118.360 115.700 -0.320 0.000 2.387 76 S HA -0.038 4.433 4.470 0.002 0.000 0.226 76 S C 0.948 175.437 174.600 -0.185 0.000 1.026 76 S CA 0.287 58.354 58.200 -0.222 0.000 0.972 76 S CB 0.121 63.207 63.200 -0.191 0.000 0.814 76 S HN 0.556 nan 8.310 nan 0.000 0.477 77 S N 0.897 116.471 115.700 -0.210 0.000 2.652 77 S HA 0.492 4.963 4.470 0.002 0.000 0.252 77 S C -0.857 173.645 174.600 -0.163 0.000 1.219 77 S CA -0.837 57.269 58.200 -0.157 0.000 1.151 77 S CB 0.489 63.608 63.200 -0.135 0.000 1.080 77 S HN 0.478 nan 8.310 nan 0.000 0.481 78 L N 5.142 126.290 121.223 -0.125 0.000 2.584 78 L HA 0.334 4.675 4.340 0.002 0.000 0.272 78 L C -0.080 176.756 176.870 -0.056 0.000 1.195 78 L CA 1.061 55.848 54.840 -0.089 0.000 0.920 78 L CB 0.357 42.386 42.059 -0.050 0.000 1.173 78 L HN 0.559 nan 8.230 nan 0.000 0.489 79 Q N 6.248 126.024 119.800 -0.040 0.000 2.248 79 Q HA 0.421 4.762 4.340 0.002 0.000 0.263 79 Q C -1.774 174.247 176.000 0.036 0.000 1.007 79 Q CA -2.415 53.383 55.803 -0.009 0.000 0.877 79 Q CB 1.137 29.869 28.738 -0.010 0.000 1.315 79 Q HN 0.356 nan 8.270 nan 0.000 0.454 80 P HA -0.158 nan 4.420 nan 0.000 0.218 80 P C 0.677 178.021 177.300 0.073 0.000 1.148 80 P CA 1.209 64.339 63.100 0.049 0.000 0.822 80 P CB 0.395 32.116 31.700 0.035 0.000 0.784 81 E N -0.738 119.510 120.200 0.081 0.000 2.478 81 E HA -0.126 4.225 4.350 0.002 0.000 0.198 81 E C 0.568 177.266 176.600 0.164 0.000 1.046 81 E CA 0.863 57.325 56.400 0.104 0.000 0.870 81 E CB -0.878 28.881 29.700 0.098 0.000 0.818 81 E HN 0.294 nan 8.360 nan 0.000 0.527 82 D N 1.175 121.693 120.400 0.197 0.000 2.355 82 D HA 0.095 4.736 4.640 0.002 0.000 0.218 82 D C 0.690 177.188 176.300 0.331 0.000 1.004 82 D CA 0.040 54.242 54.000 0.337 0.000 0.880 82 D CB 0.123 41.102 40.800 0.299 0.000 0.911 82 D HN 0.264 nan 8.370 nan 0.000 0.528 83 I N 1.518 122.209 120.570 0.201 0.000 2.752 83 I HA 0.077 4.248 4.170 0.002 0.000 0.286 83 I C 0.704 176.894 176.117 0.122 0.000 1.180 83 I CA 0.301 61.698 61.300 0.162 0.000 1.404 83 I CB 0.004 38.064 38.000 0.099 0.000 1.389 83 I HN -0.041 nan 8.210 nan 0.000 0.549 84 A N 4.598 127.491 122.820 0.122 0.000 2.375 84 A HA 0.569 4.890 4.320 0.002 0.000 0.299 84 A C -0.757 176.781 177.584 -0.078 0.000 1.044 84 A CA -0.672 51.341 52.037 -0.040 0.000 0.585 84 A CB 0.753 19.628 19.000 -0.207 0.000 1.438 84 A HN 0.389 nan 8.150 nan 0.000 0.574 85 T N 1.008 115.440 114.554 -0.203 0.000 2.794 85 T HA 0.634 4.985 4.350 0.002 0.000 0.280 85 T C -1.264 173.176 174.700 -0.433 0.000 0.987 85 T CA 0.278 62.250 62.100 -0.214 0.000 0.993 85 T CB 0.305 69.056 68.868 -0.196 0.000 0.939 85 T HN 0.358 nan 8.240 nan 0.000 0.449 86 Y N 1.643 121.820 120.300 -0.204 0.000 2.387 86 Y HA 0.582 5.133 4.550 0.002 0.000 0.330 86 Y C -0.493 175.276 175.900 -0.217 0.000 1.133 86 Y CA -0.819 57.202 58.100 -0.133 0.000 1.152 86 Y CB 1.239 39.632 38.460 -0.112 0.000 1.215 86 Y HN 0.565 nan 8.280 nan 0.000 0.466 87 Y N 0.978 121.477 120.300 0.331 0.000 2.457 87 Y HA 0.491 5.042 4.550 0.001 0.000 0.343 87 Y C -0.255 175.741 175.900 0.160 0.000 0.994 87 Y CA -1.555 56.729 58.100 0.308 0.000 1.031 87 Y CB 1.474 40.179 38.460 0.409 0.000 1.246 87 Y HN 0.773 nan 8.280 nan 0.000 0.449 88 c N 1.673 120.266 118.600 -0.012 0.000 2.364 88 c HA 0.859 5.430 4.570 0.002 0.000 0.356 88 c C -0.542 173.326 174.090 -0.370 0.000 1.201 88 c CA -0.600 55.306 56.329 -0.705 0.000 2.227 88 c CB 1.138 42.863 42.510 -1.309 0.000 2.387 88 c HN 0.916 nan 8.230 nan 0.000 0.546 89 Q N 1.404 120.894 119.800 -0.518 0.000 2.309 89 Q HA 0.480 4.821 4.340 0.002 0.000 0.273 89 Q C -1.425 174.329 176.000 -0.411 0.000 1.040 89 Q CA -0.167 55.305 55.803 -0.552 0.000 0.834 89 Q CB 2.016 30.239 28.738 -0.859 0.000 1.345 89 Q HN 0.931 nan 8.270 nan 0.000 0.414 90 Q N 1.943 121.556 119.800 -0.311 0.000 2.243 90 Q HA 0.322 4.663 4.340 0.002 0.000 0.252 90 Q C -0.960 174.887 176.000 -0.255 0.000 0.909 90 Q CA -0.323 55.331 55.803 -0.248 0.000 0.922 90 Q CB 0.605 29.238 28.738 -0.175 0.000 1.215 90 Q HN 0.691 nan 8.270 nan 0.000 0.427 91 Y N -0.515 119.499 120.300 -0.478 0.000 2.713 91 Y HA 0.438 4.990 4.550 0.002 0.000 0.269 91 Y C 0.045 175.663 175.900 -0.470 0.000 1.106 91 Y CA -1.159 56.428 58.100 -0.854 0.000 1.174 91 Y CB 0.044 37.906 38.460 -0.998 0.000 1.186 91 Y HN 0.751 nan 8.280 nan 0.000 0.555 92 D N 0.451 120.675 120.400 -0.293 0.000 2.183 92 D HA -0.021 4.620 4.640 0.002 0.000 0.205 92 D C -0.246 176.015 176.300 -0.065 0.000 0.962 92 D CA 1.333 55.219 54.000 -0.190 0.000 0.849 92 D CB 0.450 41.251 40.800 0.002 0.000 0.978 92 D HN 0.448 nan 8.370 nan 0.000 0.488 93 D N -1.338 119.104 120.400 0.070 0.000 2.609 93 D HA 0.297 4.939 4.640 0.002 0.000 0.239 93 D C -1.213 175.224 176.300 0.229 0.000 1.229 93 D CA -0.609 53.468 54.000 0.128 0.000 0.808 93 D CB 1.362 42.198 40.800 0.061 0.000 1.448 93 D HN -0.077 nan 8.370 nan 0.000 0.433 94 L N 2.438 123.711 121.223 0.084 0.000 2.350 94 L HA 0.478 4.819 4.340 0.002 0.000 0.275 94 L C -1.679 175.183 176.870 -0.014 0.000 1.099 94 L CA -1.379 53.428 54.840 -0.056 0.000 0.808 94 L CB 1.236 43.188 42.059 -0.178 0.000 1.149 94 L HN 0.292 nan 8.230 nan 0.000 0.442 95 P HA 0.146 nan 4.420 nan 0.000 0.285 95 P C -1.269 176.091 177.300 0.099 0.000 1.259 95 P CA -0.541 62.531 63.100 -0.046 0.000 0.794 95 P CB 0.634 32.324 31.700 -0.017 0.000 0.940 96 Y N 1.300 121.609 120.300 0.014 0.000 2.632 96 Y HA 0.157 4.708 4.550 0.001 0.000 0.329 96 Y C 1.562 177.471 175.900 0.016 0.000 1.174 96 Y CA -0.144 57.951 58.100 -0.007 0.000 1.469 96 Y CB -0.584 37.869 38.460 -0.012 0.000 1.242 96 Y HN 0.327 nan 8.280 nan 0.000 0.540 97 T N 0.854 115.485 114.554 0.129 0.000 2.912 97 T HA 0.759 5.110 4.350 0.002 0.000 0.288 97 T C -0.765 173.938 174.700 0.005 0.000 1.030 97 T CA -0.847 61.334 62.100 0.135 0.000 1.020 97 T CB 1.454 70.384 68.868 0.103 0.000 1.056 97 T HN 0.166 nan 8.240 nan 0.000 0.480 98 F N 0.356 120.321 119.950 0.026 0.000 2.483 98 F HA 0.679 5.207 4.527 0.002 0.000 0.329 98 F C 1.258 177.096 175.800 0.063 0.000 1.064 98 F CA -0.470 57.548 58.000 0.029 0.000 0.986 98 F CB 1.476 40.452 39.000 -0.040 0.000 1.218 98 F HN 0.984 nan 8.300 nan 0.000 0.484 99 G N 0.514 109.480 108.800 0.276 0.000 2.634 99 G HA2 0.266 4.227 3.960 0.002 0.000 0.255 99 G HA3 0.266 4.227 3.960 0.002 0.000 0.255 99 G C 0.117 175.226 174.900 0.347 0.000 1.205 99 G CA -0.400 44.842 45.100 0.236 0.000 0.884 99 G HN 0.663 nan 8.290 nan 0.000 0.549 100 Q N -0.259 119.685 119.800 0.241 0.000 2.364 100 Q HA 0.293 4.634 4.340 0.002 0.000 0.207 100 Q C 1.387 177.526 176.000 0.231 0.000 0.970 100 Q CA 0.986 56.925 55.803 0.227 0.000 0.888 100 Q CB -0.172 28.650 28.738 0.139 0.000 0.951 100 Q HN 1.272 nan 8.270 nan 0.000 0.469 101 G N -0.780 108.103 108.800 0.139 0.000 2.690 101 G HA2 -0.127 3.834 3.960 0.002 0.000 0.686 101 G HA3 -0.127 3.834 3.960 0.002 0.000 0.686 101 G C -0.665 174.171 174.900 -0.106 0.000 1.277 101 G CA -0.512 44.439 45.100 -0.248 0.000 0.799 101 G HN 0.020 nan 8.290 nan 0.000 0.613 102 T N 2.608 117.099 114.554 -0.105 0.000 2.864 102 T HA 0.439 4.790 4.350 0.002 0.000 0.299 102 T C 0.135 174.870 174.700 0.058 0.000 1.011 102 T CA -0.708 61.413 62.100 0.035 0.000 0.975 102 T CB 1.483 70.426 68.868 0.126 0.000 0.962 102 T HN 0.558 nan 8.240 nan 0.000 0.448 103 K N 3.688 124.111 120.400 0.039 0.000 2.338 103 K HA 0.289 4.610 4.320 0.002 0.000 0.290 103 K C -0.568 176.096 176.600 0.107 0.000 1.069 103 K CA -0.126 56.194 56.287 0.055 0.000 0.941 103 K CB 0.381 32.902 32.500 0.035 0.000 1.023 103 K HN 0.378 nan 8.250 nan 0.000 0.477 104 V N 4.485 124.504 119.914 0.175 0.000 2.394 104 V HA 0.291 4.412 4.120 0.002 0.000 0.282 104 V C 0.211 176.383 176.094 0.132 0.000 1.031 104 V CA -0.470 61.935 62.300 0.175 0.000 0.881 104 V CB 1.491 33.478 31.823 0.275 0.000 0.982 104 V HN 0.709 nan 8.190 nan 0.000 0.451 105 E N 3.120 123.373 120.200 0.089 0.000 2.410 105 E HA 0.632 4.983 4.350 0.002 0.000 0.269 105 E C -1.439 175.194 176.600 0.055 0.000 0.937 105 E CA -0.956 55.485 56.400 0.069 0.000 0.793 105 E CB 2.845 32.576 29.700 0.051 0.000 1.314 105 E HN 0.499 nan 8.360 nan 0.000 0.447 106 I N 1.993 122.591 120.570 0.045 0.000 2.377 106 I HA 0.205 4.376 4.170 0.002 0.000 0.293 106 I C -0.032 176.100 176.117 0.025 0.000 0.987 106 I CA -0.360 60.960 61.300 0.033 0.000 1.185 106 I CB 1.296 39.315 38.000 0.031 0.000 1.341 106 I HN 0.396 nan 8.210 nan 0.000 0.455 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.296 56.287 0.015 0.000 0.838 107 K CB 0.000 32.507 32.500 0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543