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 1q81_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 Q N 1.335 121.128 119.800 -0.012 0.000 2.348 2 Q HA 0.833 5.173 4.340 0.000 0.000 0.271 2 Q C -1.507 174.460 176.000 -0.055 0.000 1.067 2 Q CA -0.503 55.278 55.803 -0.036 0.000 0.839 2 Q CB 2.854 31.585 28.738 -0.012 0.000 1.354 2 Q HN 0.842 nan 8.270 nan 0.000 0.447 3 M N 2.560 122.101 119.600 -0.098 0.000 2.274 3 M HA 0.298 4.778 4.480 0.000 0.000 0.272 3 M C -2.738 173.585 176.300 0.038 0.000 1.053 3 M CA -1.523 53.730 55.300 -0.079 0.000 0.978 3 M CB 2.449 34.955 32.600 -0.158 0.000 1.836 3 M HN 0.179 nan 8.290 nan 0.000 0.484 4 P HA -0.055 nan 4.420 nan 0.000 0.261 4 P C -0.329 177.230 177.300 0.432 0.000 1.173 4 P CA 0.304 63.555 63.100 0.252 0.000 0.760 4 P CB 0.732 32.576 31.700 0.240 0.000 0.783 5 R N 4.563 125.289 120.500 0.376 0.000 2.083 5 R HA -0.091 4.249 4.340 0.000 0.000 0.237 5 R C 0.807 177.275 176.300 0.279 0.000 1.137 5 R CA 1.751 58.053 56.100 0.338 0.000 0.951 5 R CB -0.076 30.319 30.300 0.159 0.000 0.851 5 R HN 0.513 nan 8.270 nan 0.000 0.434 6 R N -1.548 119.103 120.500 0.252 0.000 2.892 6 R HA 0.508 4.848 4.340 0.000 0.000 0.265 6 R C -1.228 175.265 176.300 0.322 0.000 1.025 6 R CA -0.469 55.730 56.100 0.165 0.000 0.982 6 R CB 1.900 32.245 30.300 0.075 0.000 1.185 6 R HN 0.153 nan 8.270 nan 0.000 0.484 7 F N -2.233 117.813 119.950 0.160 0.000 2.804 7 F HA 0.300 4.827 4.527 0.000 0.000 0.320 7 F C -1.847 174.055 175.800 0.170 0.000 1.135 7 F CA -1.412 56.678 58.000 0.150 0.000 0.947 7 F CB 0.620 39.709 39.000 0.147 0.000 1.260 7 F HN 0.236 nan 8.300 nan 0.000 0.447 8 N N 1.776 120.667 118.700 0.318 0.000 2.497 8 N HA 0.549 5.289 4.740 0.000 0.000 0.271 8 N C -0.378 175.317 175.510 0.308 0.000 1.142 8 N CA 0.329 53.529 53.050 0.250 0.000 0.965 8 N CB 1.682 40.322 38.487 0.256 0.000 1.077 8 N HN 0.914 nan 8.380 nan 0.000 0.462 9 T N 0.405 114.973 114.554 0.022 0.000 2.718 9 T HA 0.161 4.511 4.350 0.000 0.000 0.306 9 T C -1.672 172.519 174.700 -0.850 0.000 1.485 9 T CA -0.628 61.301 62.100 -0.285 0.000 0.997 9 T CB 0.101 68.981 68.868 0.020 0.000 1.504 9 T HN 0.301 nan 8.240 nan 0.000 0.497 10 Y N 1.536 121.194 120.300 -1.070 0.000 2.465 10 Y HA 0.511 5.061 4.550 0.000 0.000 0.331 10 Y C 0.225 175.800 175.900 -0.542 0.000 1.102 10 Y CA -0.631 57.017 58.100 -0.752 0.000 1.358 10 Y CB 0.177 38.415 38.460 -0.370 0.000 1.213 10 Y HN 0.721 nan 8.280 nan 0.000 0.525 11 C N 10.492 129.231 119.300 -0.935 0.000 2.295 11 C HA 0.381 4.841 4.460 0.000 0.000 0.331 11 C C -0.965 173.377 174.990 -1.079 0.000 1.280 11 C CA -2.078 56.544 59.018 -0.659 0.000 1.746 11 C CB 0.537 28.257 27.740 -0.035 0.000 2.328 11 C HN 0.824 nan 8.230 nan 0.000 0.521 12 P HA -0.134 nan 4.420 nan 0.000 0.221 12 P C 0.884 177.903 177.300 -0.469 0.000 1.150 12 P CA 1.653 64.386 63.100 -0.612 0.000 0.800 12 P CB 0.068 31.428 31.700 -0.567 0.000 0.787 13 H N -0.980 118.003 119.070 -0.146 0.000 2.320 13 H HA 0.029 4.585 4.556 0.000 0.000 0.309 13 H C 2.383 177.663 175.328 -0.079 0.000 1.057 13 H CA 0.723 56.727 56.048 -0.072 0.000 1.374 13 H CB -1.202 28.538 29.762 -0.037 0.000 1.421 13 H HN 0.172 nan 8.280 nan 0.000 0.532 14 C N 1.040 120.343 119.300 0.005 0.000 2.422 14 C HA -0.086 4.374 4.460 0.000 0.000 0.279 14 C C 1.336 176.304 174.990 -0.036 0.000 1.305 14 C CA 0.982 59.991 59.018 -0.015 0.000 1.757 14 C CB -1.258 26.465 27.740 -0.028 0.000 1.962 14 C HN 0.734 nan 8.230 nan 0.000 0.499 15 N N 0.961 119.570 118.700 -0.152 0.000 2.815 15 N HA -0.159 4.581 4.740 0.000 0.000 0.248 15 N C -0.602 174.989 175.510 0.134 0.000 1.110 15 N CA 1.407 54.432 53.050 -0.041 0.000 0.699 15 N CB -1.269 37.269 38.487 0.085 0.000 1.040 15 N HN 0.939 nan 8.380 nan 0.000 0.555 16 E N -1.286 118.903 120.200 -0.019 0.000 2.388 16 E HA 0.220 4.570 4.350 0.000 0.000 0.281 16 E C -1.366 175.341 176.600 0.179 0.000 1.046 16 E CA -0.815 55.721 56.400 0.227 0.000 0.825 16 E CB 0.438 30.231 29.700 0.154 0.000 1.243 16 E HN 0.158 nan 8.360 nan 0.000 0.438 17 H N 0.952 120.135 119.070 0.189 0.000 2.928 17 H HA 0.310 4.866 4.556 0.000 0.000 0.338 17 H C -0.377 175.025 175.328 0.123 0.000 1.047 17 H CA 1.019 57.162 56.048 0.159 0.000 1.435 17 H CB 0.828 30.682 29.762 0.153 0.000 1.428 17 H HN 0.400 nan 8.280 nan 0.000 0.590 18 Q N 0.799 120.715 119.800 0.193 0.000 2.687 18 Q HA 0.138 4.478 4.340 0.000 0.000 0.295 18 Q C -1.005 175.111 176.000 0.194 0.000 0.920 18 Q CA -0.924 54.972 55.803 0.155 0.000 0.766 18 Q CB 2.130 30.915 28.738 0.078 0.000 1.467 18 Q HN 0.677 nan 8.270 nan 0.000 0.415 19 E N 1.170 121.427 120.200 0.095 0.000 2.299 19 E HA 0.109 4.459 4.350 0.000 0.000 0.272 19 E C -1.195 175.390 176.600 -0.025 0.000 1.043 19 E CA 0.155 56.589 56.400 0.057 0.000 0.895 19 E CB 0.436 30.150 29.700 0.023 0.000 1.011 19 E HN 0.365 nan 8.360 nan 0.000 0.432 20 H N 2.441 121.361 119.070 -0.249 0.000 2.529 20 H HA 0.271 4.827 4.556 0.000 0.000 0.348 20 H C -0.621 174.511 175.328 -0.326 0.000 1.152 20 H CA -0.669 55.221 56.048 -0.263 0.000 1.202 20 H CB 1.430 31.032 29.762 -0.266 0.000 1.562 20 H HN 0.455 nan 8.280 nan 0.000 0.515 21 E N 2.267 122.410 120.200 -0.094 0.000 2.151 21 E HA 0.355 4.705 4.350 0.000 0.000 0.275 21 E C -1.081 175.471 176.600 -0.080 0.000 0.936 21 E CA -0.767 55.582 56.400 -0.085 0.000 0.777 21 E CB 1.250 30.898 29.700 -0.087 0.000 1.108 21 E HN 0.311 nan 8.360 nan 0.000 0.401 22 V N 4.502 124.413 119.914 -0.005 0.000 2.439 22 V HA 0.350 4.470 4.120 0.000 0.000 0.282 22 V C 0.108 176.091 176.094 -0.185 0.000 1.039 22 V CA -0.329 61.963 62.300 -0.014 0.000 0.913 22 V CB 1.293 33.328 31.823 0.354 0.000 0.983 22 V HN 0.695 nan 8.190 nan 0.000 0.460 23 E N 3.798 123.849 120.200 -0.249 0.000 2.367 23 E HA 0.477 4.827 4.350 0.000 0.000 0.273 23 E C -1.231 175.275 176.600 -0.157 0.000 0.903 23 E CA -0.982 55.208 56.400 -0.349 0.000 0.764 23 E CB 2.235 31.777 29.700 -0.264 0.000 1.252 23 E HN 0.606 nan 8.360 nan 0.000 0.446 24 K N 1.452 121.790 120.400 -0.103 0.000 2.249 24 K HA 0.244 4.564 4.320 0.000 0.000 0.280 24 K C -0.501 176.066 176.600 -0.055 0.000 1.033 24 K CA -0.596 55.686 56.287 -0.009 0.000 0.946 24 K CB 1.453 33.986 32.500 0.055 0.000 1.005 24 K HN 0.251 nan 8.250 nan 0.000 0.469 25 V N 4.702 124.588 119.914 -0.047 0.000 2.409 25 V HA -0.023 4.097 4.120 0.000 0.000 0.270 25 V C 0.657 176.732 176.094 -0.032 0.000 1.019 25 V CA 0.188 62.463 62.300 -0.041 0.000 1.066 25 V CB -0.594 31.212 31.823 -0.028 0.000 1.021 25 V HN 0.614 nan 8.190 nan 0.000 0.476 26 R N 3.487 123.965 120.500 -0.036 0.000 2.442 26 R HA 0.243 4.583 4.340 0.000 0.000 0.291 26 R C 0.497 176.785 176.300 -0.020 0.000 1.069 26 R CA -0.246 55.837 56.100 -0.029 0.000 1.022 26 R CB 0.519 30.799 30.300 -0.034 0.000 0.976 26 R HN 0.700 nan 8.270 nan 0.000 0.443 27 S N 1.135 116.826 115.700 -0.015 0.000 2.552 27 S HA 0.093 4.563 4.470 0.000 0.000 0.289 27 S C 0.527 175.122 174.600 -0.008 0.000 1.304 27 S CA -0.373 57.822 58.200 -0.009 0.000 1.063 27 S CB 1.076 64.272 63.200 -0.006 0.000 0.848 27 S HN 0.722 nan 8.310 nan 0.000 0.499 28 G N 1.786 110.584 108.800 -0.004 0.000 2.332 28 G HA2 0.440 4.400 3.960 0.000 0.000 0.310 28 G HA3 0.440 4.400 3.960 0.000 0.000 0.310 28 G C -0.382 174.518 174.900 -0.000 0.000 1.123 28 G CA -0.812 44.286 45.100 -0.003 0.000 0.873 28 G HN 0.657 nan 8.290 nan 0.000 0.460 29 R N 1.812 122.310 120.500 -0.003 0.000 2.489 29 R HA 0.083 4.424 4.340 0.000 0.000 0.287 29 R C 0.519 176.819 176.300 0.001 0.000 1.053 29 R CA 0.030 56.129 56.100 -0.002 0.000 1.036 29 R CB 0.385 30.682 30.300 -0.005 0.000 0.966 29 R HN 0.603 nan 8.270 nan 0.000 0.432 30 Q N 0.828 120.630 119.800 0.002 0.000 2.417 30 Q HA 0.025 4.365 4.340 0.000 0.000 0.241 30 Q C 0.981 176.981 176.000 0.001 0.000 1.008 30 Q CA 0.397 56.203 55.803 0.005 0.000 0.901 30 Q CB 1.161 29.902 28.738 0.006 0.000 1.259 30 Q HN 0.753 nan 8.270 nan 0.000 0.489 31 T N -3.189 111.367 114.554 0.003 0.000 3.040 31 T HA 0.207 4.557 4.350 0.000 0.000 0.250 31 T C 1.111 175.807 174.700 -0.007 0.000 1.058 31 T CA 0.230 62.329 62.100 -0.001 0.000 0.988 31 T CB 0.106 68.977 68.868 0.004 0.000 0.993 31 T HN 0.915 nan 8.240 nan 0.000 0.519 32 G N 1.977 110.772 108.800 -0.009 0.000 2.305 32 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 32 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 32 G C 0.336 175.221 174.900 -0.025 0.000 1.036 32 G CA 0.747 45.833 45.100 -0.022 0.000 0.887 32 G HN 0.601 nan 8.290 nan 0.000 0.505 33 M N -1.836 117.759 119.600 -0.008 0.000 2.540 33 M HA 0.254 4.734 4.480 0.000 0.000 0.404 33 M C 0.682 176.996 176.300 0.023 0.000 1.133 33 M CA -0.390 54.909 55.300 -0.001 0.000 0.900 33 M CB 0.741 33.344 32.600 0.006 0.000 1.540 33 M HN 0.009 nan 8.290 nan 0.000 0.539 34 K N -0.041 120.376 120.400 0.029 0.000 2.118 34 K HA 0.069 4.389 4.320 0.000 0.000 0.240 34 K C 0.362 177.017 176.600 0.093 0.000 1.035 34 K CA -0.134 56.202 56.287 0.082 0.000 0.899 34 K CB 0.348 32.901 32.500 0.089 0.000 1.085 34 K HN 0.238 nan 8.250 nan 0.000 0.498 35 W N 1.137 122.453 121.300 0.026 0.000 2.402 35 W HA -0.112 4.548 4.660 0.000 0.000 0.286 35 W C 1.217 177.768 176.519 0.054 0.000 1.221 35 W CA 0.789 58.154 57.345 0.033 0.000 1.257 35 W CB -0.047 29.434 29.460 0.035 0.000 1.120 35 W HN 0.540 nan 8.180 nan 0.000 0.551 36 I N 1.147 121.587 120.570 -0.217 0.000 2.676 36 I HA -0.202 3.968 4.170 0.000 0.000 0.259 36 I C 1.808 177.730 176.117 -0.325 0.000 1.194 36 I CA 1.608 62.657 61.300 -0.419 0.000 1.473 36 I CB -0.584 37.425 38.000 0.014 0.000 1.096 36 I HN -0.029 nan 8.210 nan 0.000 0.443 37 D N 0.507 120.767 120.400 -0.234 0.000 2.103 37 D HA -0.127 4.513 4.640 0.000 0.000 0.199 37 D C 2.145 178.265 176.300 -0.299 0.000 0.978 37 D CA 1.037 54.909 54.000 -0.213 0.000 0.829 37 D CB -0.179 40.551 40.800 -0.117 0.000 0.981 37 D HN 0.413 nan 8.370 nan 0.000 0.464 38 R N 0.901 121.223 120.500 -0.296 0.000 2.092 38 R HA -0.102 4.238 4.340 0.000 0.000 0.231 38 R C 2.335 178.419 176.300 -0.360 0.000 1.119 38 R CA 0.727 56.666 56.100 -0.268 0.000 0.970 38 R CB -0.361 29.839 30.300 -0.166 0.000 0.864 38 R HN 0.278 nan 8.270 nan 0.000 0.440 39 Q N 1.331 120.784 119.800 -0.578 0.000 2.172 39 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 39 Q C 2.220 177.933 176.000 -0.478 0.000 0.964 39 Q CA 1.051 56.575 55.803 -0.465 0.000 0.855 39 Q CB 0.106 28.421 28.738 -0.705 0.000 0.918 39 Q HN 0.251 nan 8.270 nan 0.000 0.444 40 R N 0.379 120.360 120.500 -0.865 0.000 2.061 40 R HA -0.158 4.182 4.340 0.000 0.000 0.230 40 R C 1.949 177.754 176.300 -0.825 0.000 1.140 40 R CA 1.854 56.932 56.100 -1.703 0.000 0.940 40 R CB -0.095 29.430 30.300 -1.290 0.000 0.839 40 R HN 0.328 nan 8.270 nan 0.000 0.429 41 E N 0.054 119.957 120.200 -0.495 0.000 2.033 41 E HA -0.280 4.070 4.350 0.000 0.000 0.199 41 E C 2.279 178.743 176.600 -0.227 0.000 1.011 41 E CA 1.467 57.691 56.400 -0.294 0.000 0.815 41 E CB -0.246 29.328 29.700 -0.210 0.000 0.755 41 E HN 0.302 nan 8.360 nan 0.000 0.451 42 R N 0.523 120.902 120.500 -0.203 0.000 2.097 42 R HA -0.166 4.174 4.340 0.000 0.000 0.236 42 R C 1.960 178.215 176.300 -0.076 0.000 1.135 42 R CA 1.888 57.919 56.100 -0.114 0.000 0.934 42 R CB -0.184 30.065 30.300 -0.084 0.000 0.846 42 R HN 0.113 nan 8.270 nan 0.000 0.431 43 N N -0.015 118.639 118.700 -0.076 0.000 2.459 43 N HA -0.031 4.709 4.740 0.000 0.000 0.181 43 N C -0.114 175.414 175.510 0.029 0.000 1.046 43 N CA 0.532 53.602 53.050 0.034 0.000 0.904 43 N CB 0.187 38.801 38.487 0.211 0.000 0.964 43 N HN 0.001 nan 8.380 nan 0.000 0.444 44 S N -0.392 115.265 115.700 -0.072 0.000 2.528 44 S HA 0.605 5.075 4.470 0.000 0.000 0.277 44 S C 0.787 175.370 174.600 -0.029 0.000 1.297 44 S CA -0.258 57.915 58.200 -0.045 0.000 1.052 44 S CB 1.396 64.520 63.200 -0.127 0.000 0.917 44 S HN 0.431 nan 8.310 nan 0.000 0.492 45 G N 1.742 110.541 108.800 -0.003 0.000 2.827 45 G HA2 0.500 4.460 3.960 0.000 0.000 0.202 45 G HA3 0.500 4.460 3.960 0.000 0.000 0.202 45 G C -0.920 173.981 174.900 0.002 0.000 1.185 45 G CA -0.843 44.254 45.100 -0.004 0.000 0.920 45 G HN 0.603 nan 8.290 nan 0.000 0.550 46 I N 2.003 122.576 120.570 0.004 0.000 2.588 46 I HA 0.423 4.594 4.170 0.000 0.000 0.283 46 I C 1.270 177.393 176.117 0.010 0.000 1.119 46 I CA 1.342 62.645 61.300 0.005 0.000 1.419 46 I CB 0.542 38.545 38.000 0.004 0.000 1.394 46 I HN 1.212 nan 8.210 nan 0.000 0.562 47 G N 5.174 113.979 108.800 0.010 0.000 2.593 47 G HA2 -0.312 3.648 3.960 0.000 0.000 0.237 47 G HA3 -0.312 3.648 3.960 0.000 0.000 0.237 47 G C -0.194 174.717 174.900 0.019 0.000 1.312 47 G CA -0.162 44.945 45.100 0.013 0.000 0.896 47 G HN 0.845 nan 8.290 nan 0.000 0.574 48 N N 0.431 119.144 118.700 0.021 0.000 2.344 48 N HA 0.253 4.993 4.740 0.000 0.000 0.236 48 N C 0.650 176.187 175.510 0.045 0.000 1.279 48 N CA 0.844 53.911 53.050 0.029 0.000 0.882 48 N CB 0.415 38.915 38.487 0.023 0.000 1.110 48 N HN 0.438 nan 8.380 nan 0.000 0.436 49 D N 0.948 121.388 120.400 0.066 0.000 2.431 49 D HA 0.212 4.852 4.640 0.000 0.000 0.213 49 D C 1.120 177.493 176.300 0.123 0.000 1.130 49 D CA 0.701 54.772 54.000 0.117 0.000 0.834 49 D CB 0.013 40.911 40.800 0.163 0.000 0.985 49 D HN 0.725 nan 8.370 nan 0.000 0.504 50 G N 2.831 111.662 108.800 0.052 0.000 2.536 50 G HA2 -0.429 3.531 3.960 0.000 0.000 0.277 50 G HA3 -0.429 3.531 3.960 0.000 0.000 0.277 50 G C 1.194 176.063 174.900 -0.052 0.000 1.155 50 G CA 0.620 45.718 45.100 -0.003 0.000 0.960 50 G HN 0.353 nan 8.290 nan 0.000 0.544 51 K N 0.331 120.625 120.400 -0.177 0.000 2.063 51 K HA 0.086 4.406 4.320 0.000 0.000 0.208 51 K C 2.353 178.823 176.600 -0.216 0.000 1.048 51 K CA 2.291 58.416 56.287 -0.271 0.000 0.928 51 K CB -0.432 31.774 32.500 -0.491 0.000 0.713 51 K HN 0.481 nan 8.250 nan 0.000 0.442 52 F N 1.797 121.736 119.950 -0.018 0.000 2.641 52 F HA -0.015 4.512 4.527 0.000 0.000 0.298 52 F C 1.630 177.418 175.800 -0.020 0.000 1.146 52 F CA 0.277 58.261 58.000 -0.028 0.000 1.464 52 F CB 0.185 39.160 39.000 -0.042 0.000 1.101 52 F HN 0.025 nan 8.300 nan 0.000 0.585 53 S N -0.712 115.057 115.700 0.116 0.000 2.577 53 S HA 0.109 4.579 4.470 0.000 0.000 0.219 53 S C 0.494 175.116 174.600 0.036 0.000 0.962 53 S CA -0.215 58.026 58.200 0.068 0.000 0.921 53 S CB -0.088 63.142 63.200 0.051 0.000 0.789 53 S HN 0.173 nan 8.310 nan 0.000 0.497 54 K N 1.376 121.792 120.400 0.026 0.000 2.106 54 K HA 0.601 4.921 4.320 0.000 0.000 0.246 54 K C -0.309 176.303 176.600 0.021 0.000 0.987 54 K CA -0.729 55.565 56.287 0.010 0.000 0.904 54 K CB 1.437 33.930 32.500 -0.011 0.000 1.071 54 K HN 0.056 nan 8.250 nan 0.000 0.453 55 V N -1.708 118.215 119.914 0.013 0.000 2.864 55 V HA 0.437 4.557 4.120 0.000 0.000 0.314 55 V C -2.473 173.628 176.094 0.011 0.000 1.073 55 V CA -2.442 59.867 62.300 0.015 0.000 0.956 55 V CB 0.662 32.493 31.823 0.013 0.000 1.023 55 V HN 0.630 nan 8.190 nan 0.000 0.435 56 P HA 0.057 nan 4.420 nan 0.000 0.255 56 P C 1.176 178.480 177.300 0.007 0.000 1.132 56 P CA 1.403 64.509 63.100 0.010 0.000 0.766 56 P CB 0.035 31.741 31.700 0.009 0.000 0.715 57 G N 2.456 111.260 108.800 0.006 0.000 2.838 57 G HA2 0.144 4.104 3.960 0.000 0.000 0.215 57 G HA3 0.144 4.104 3.960 0.000 0.000 0.215 57 G C 0.658 175.560 174.900 0.004 0.000 1.327 57 G CA 0.962 46.064 45.100 0.004 0.000 0.802 57 G HN 0.915 nan 8.290 nan 0.000 0.658 58 G N -2.248 106.554 108.800 0.004 0.000 2.392 58 G HA2 0.439 4.399 3.960 0.000 0.000 0.260 58 G HA3 0.439 4.399 3.960 0.000 0.000 0.260 58 G C -2.313 172.589 174.900 0.003 0.000 1.226 58 G CA 0.076 45.179 45.100 0.004 0.000 0.913 58 G HN 0.341 nan 8.290 nan 0.000 0.483 59 D N 0.248 120.650 120.400 0.003 0.000 2.964 59 D HA 0.488 5.128 4.640 0.000 0.000 0.234 59 D C -0.802 175.499 176.300 0.003 0.000 1.223 59 D CA -0.516 53.486 54.000 0.003 0.000 0.889 59 D CB 2.685 43.487 40.800 0.002 0.000 1.609 59 D HN 0.357 nan 8.370 nan 0.000 0.523 60 K N 2.536 122.938 120.400 0.003 0.000 2.218 60 K HA 0.278 4.598 4.320 0.000 0.000 0.276 60 K C -1.348 175.255 176.600 0.005 0.000 1.022 60 K CA -1.410 54.880 56.287 0.005 0.000 0.946 60 K CB 0.746 33.249 32.500 0.005 0.000 1.000 60 K HN 0.035 nan 8.250 nan 0.000 0.468 61 P HA -0.188 nan 4.420 nan 0.000 0.219 61 P C -0.458 176.846 177.300 0.007 0.000 1.151 61 P CA 1.359 64.463 63.100 0.007 0.000 0.850 61 P CB 0.192 31.897 31.700 0.009 0.000 0.784 62 T N -0.622 113.936 114.554 0.007 0.000 2.894 62 T HA 0.345 4.695 4.350 0.000 0.000 0.309 62 T C -0.547 174.151 174.700 -0.002 0.000 1.208 62 T CA -0.859 61.243 62.100 0.004 0.000 1.016 62 T CB 2.491 71.368 68.868 0.014 0.000 1.192 62 T HN -0.189 nan 8.240 nan 0.000 0.491 63 K N 1.610 122.000 120.400 -0.016 0.000 2.139 63 K HA 0.588 4.908 4.320 0.000 0.000 0.243 63 K C -0.164 176.402 176.600 -0.056 0.000 0.983 63 K CA -0.825 55.444 56.287 -0.030 0.000 0.890 63 K CB 1.809 34.288 32.500 -0.035 0.000 1.090 63 K HN 0.435 nan 8.250 nan 0.000 0.445 64 K N 0.478 120.835 120.400 -0.070 0.000 2.098 64 K HA 0.210 4.530 4.320 0.000 0.000 0.244 64 K C -0.181 176.280 176.600 -0.231 0.000 1.014 64 K CA -0.369 55.842 56.287 -0.127 0.000 0.917 64 K CB 0.667 33.126 32.500 -0.067 0.000 1.072 64 K HN 0.337 nan 8.250 nan 0.000 0.477 65 T N 1.907 116.193 114.554 -0.447 0.000 2.754 65 T HA -0.030 4.320 4.350 0.000 0.000 0.282 65 T C -0.523 174.001 174.700 -0.293 0.000 0.923 65 T CA 0.343 62.102 62.100 -0.568 0.000 1.164 65 T CB -0.251 67.810 68.868 -1.345 0.000 0.873 65 T HN 0.382 nan 8.240 nan 0.000 0.537 66 D N 5.293 125.583 120.400 -0.184 0.000 2.518 66 D HA 0.371 5.011 4.640 0.000 0.000 0.230 66 D C -0.086 176.168 176.300 -0.077 0.000 1.138 66 D CA -0.295 53.651 54.000 -0.091 0.000 0.964 66 D CB -0.122 40.642 40.800 -0.061 0.000 1.011 66 D HN 0.384 nan 8.370 nan 0.000 0.517 67 L N 1.373 122.552 121.223 -0.073 0.000 2.341 67 L HA 0.634 4.974 4.340 0.000 0.000 0.267 67 L C 0.418 177.199 176.870 -0.149 0.000 1.022 67 L CA -1.177 53.581 54.840 -0.136 0.000 0.844 67 L CB 1.363 43.252 42.059 -0.284 0.000 1.436 67 L HN -0.023 nan 8.230 nan 0.000 0.483 68 K N -0.091 120.115 120.400 -0.324 0.000 2.464 68 K HA 0.480 4.800 4.320 0.000 0.000 0.253 68 K C -1.992 174.311 176.600 -0.495 0.000 0.933 68 K CA -0.655 55.489 56.287 -0.238 0.000 0.801 68 K CB 2.339 34.758 32.500 -0.135 0.000 1.271 68 K HN 0.277 nan 8.250 nan 0.000 0.430 69 Y N 1.722 121.923 120.300 -0.164 0.000 2.447 69 Y HA 0.328 4.878 4.550 0.000 0.000 0.325 69 Y C -0.130 175.793 175.900 0.039 0.000 0.976 69 Y CA -0.809 57.223 58.100 -0.114 0.000 1.280 69 Y CB 1.179 39.410 38.460 -0.381 0.000 1.104 69 Y HN 0.163 nan 8.280 nan 0.000 0.486 70 R N 1.862 122.417 120.500 0.092 0.000 2.207 70 R HA 0.321 4.661 4.340 0.000 0.000 0.334 70 R C -0.451 175.749 176.300 -0.167 0.000 1.013 70 R CA -0.556 55.550 56.100 0.010 0.000 0.858 70 R CB 1.115 31.382 30.300 -0.054 0.000 1.094 70 R HN 0.726 nan 8.270 nan 0.000 0.457 71 C N 3.052 122.140 119.300 -0.353 0.000 2.648 71 C HA 0.132 4.592 4.460 0.000 0.000 0.415 71 C C 2.060 176.829 174.990 -0.369 0.000 1.366 71 C CA -0.179 58.362 59.018 -0.795 0.000 1.756 71 C CB -0.388 27.008 27.740 -0.573 0.000 2.549 71 C HN 1.018 nan 8.230 nan 0.000 0.597 72 G N 3.076 111.682 108.800 -0.324 0.000 2.586 72 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 72 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 72 G C 1.349 176.183 174.900 -0.109 0.000 1.128 72 G CA 1.124 46.128 45.100 -0.160 0.000 0.774 72 G HN 0.938 nan 8.290 nan 0.000 0.543 73 E N -1.319 118.813 120.200 -0.113 0.000 2.357 73 E HA -0.030 4.320 4.350 0.000 0.000 0.202 73 E C 2.145 178.707 176.600 -0.063 0.000 0.855 73 E CA 0.395 56.754 56.400 -0.069 0.000 1.048 73 E CB -0.149 29.523 29.700 -0.047 0.000 1.037 73 E HN 0.238 nan 8.360 nan 0.000 0.499 74 C N 0.103 119.360 119.300 -0.071 0.000 2.563 74 C HA 0.417 4.877 4.460 0.000 0.000 0.268 74 C C 1.882 176.832 174.990 -0.067 0.000 1.365 74 C CA 1.099 60.084 59.018 -0.056 0.000 1.754 74 C CB -0.908 26.809 27.740 -0.038 0.000 1.932 74 C HN 0.711 nan 8.230 nan 0.000 0.536 75 G N 0.946 109.696 108.800 -0.084 0.000 2.184 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 75 G C 0.065 174.926 174.900 -0.065 0.000 0.975 75 G CA 0.604 45.657 45.100 -0.078 0.000 0.642 75 G HN 0.695 nan 8.290 nan 0.000 0.536 76 K N 1.002 121.368 120.400 -0.056 0.000 2.276 76 K HA 0.628 4.948 4.320 0.000 0.000 0.283 76 K C 0.595 177.263 176.600 0.113 0.000 1.044 76 K CA 0.264 56.520 56.287 -0.052 0.000 0.944 76 K CB 1.319 33.672 32.500 -0.246 0.000 1.012 76 K HN 0.449 nan 8.250 nan 0.000 0.472 77 A N 3.240 126.131 122.820 0.118 0.000 2.282 77 A HA 0.388 4.708 4.320 0.000 0.000 0.319 77 A C -0.761 177.031 177.584 0.346 0.000 1.121 77 A CA -0.592 51.565 52.037 0.201 0.000 0.836 77 A CB 0.501 19.544 19.000 0.072 0.000 1.146 77 A HN 0.923 nan 8.150 nan 0.000 0.494 78 H N 0.470 119.707 119.070 0.278 0.000 2.771 78 H HA 0.572 5.128 4.556 0.000 0.000 0.361 78 H C -1.917 173.560 175.328 0.249 0.000 1.108 78 H CA -0.940 55.239 56.048 0.219 0.000 1.201 78 H CB 0.579 30.385 29.762 0.074 0.000 1.681 78 H HN 0.488 nan 8.280 nan 0.000 0.534 79 L N 3.209 124.502 121.223 0.118 0.000 2.350 79 L HA 0.503 4.843 4.340 0.000 0.000 0.275 79 L C 0.713 177.662 176.870 0.132 0.000 1.099 79 L CA -0.564 54.350 54.840 0.123 0.000 0.808 79 L CB 0.987 43.113 42.059 0.112 0.000 1.149 79 L HN 0.507 nan 8.230 nan 0.000 0.442 80 R N 1.103 121.684 120.500 0.135 0.000 2.902 80 R HA 0.376 4.716 4.340 0.000 0.000 0.258 80 R C -0.680 175.695 176.300 0.125 0.000 1.071 80 R CA -1.022 55.121 56.100 0.071 0.000 1.024 80 R CB 1.631 31.844 30.300 -0.144 0.000 1.184 80 R HN 0.538 nan 8.270 nan 0.000 0.492 81 E N 0.352 120.623 120.200 0.117 0.000 2.384 81 E HA 0.063 4.413 4.350 0.000 0.000 0.266 81 E C -0.186 176.515 176.600 0.169 0.000 1.012 81 E CA 0.018 56.494 56.400 0.127 0.000 0.901 81 E CB 0.912 30.685 29.700 0.122 0.000 0.967 81 E HN 0.633 nan 8.360 nan 0.000 0.435 82 G N 3.264 112.119 108.800 0.092 0.000 2.420 82 G HA2 0.340 4.300 3.960 0.000 0.000 0.284 82 G HA3 0.340 4.300 3.960 0.000 0.000 0.284 82 G C -1.324 173.619 174.900 0.072 0.000 1.177 82 G CA -0.637 44.453 45.100 -0.016 0.000 0.841 82 G HN 0.570 nan 8.290 nan 0.000 0.527 83 W N 1.516 122.838 121.300 0.036 0.000 2.739 83 W HA 0.630 5.290 4.660 0.000 0.000 0.331 83 W C -0.030 176.495 176.519 0.010 0.000 1.049 83 W CA -2.032 55.324 57.345 0.018 0.000 1.234 83 W CB 0.936 30.402 29.460 0.011 0.000 1.404 83 W HN 0.457 nan 8.180 nan 0.000 0.477 84 R N 3.076 123.680 120.500 0.173 0.000 2.763 84 R HA 0.261 4.601 4.340 0.000 0.000 0.348 84 R C -0.250 176.150 176.300 0.167 0.000 0.826 84 R CA 0.923 57.085 56.100 0.104 0.000 1.109 84 R CB -0.280 30.081 30.300 0.101 0.000 0.889 84 R HN 0.593 nan 8.270 nan 0.000 0.402 85 A N 2.276 125.116 122.820 0.034 0.000 2.457 85 A HA 0.403 4.723 4.320 0.000 0.000 0.283 85 A C 1.021 178.610 177.584 0.008 0.000 1.166 85 A CA -0.523 51.551 52.037 0.061 0.000 0.740 85 A CB 1.571 20.576 19.000 0.009 0.000 1.181 85 A HN 0.768 nan 8.150 nan 0.000 0.446 86 G N 0.899 109.717 108.800 0.030 0.000 2.479 86 G HA2 0.091 4.051 3.960 0.000 0.000 0.220 86 G HA3 0.091 4.051 3.960 0.000 0.000 0.220 86 G C 0.760 175.662 174.900 0.004 0.000 1.115 86 G CA 1.021 46.129 45.100 0.013 0.000 0.757 86 G HN 0.792 nan 8.290 nan 0.000 0.560 87 R N -1.732 118.771 120.500 0.005 0.000 2.634 87 R HA 0.493 4.833 4.340 0.000 0.000 0.263 87 R C -2.481 173.808 176.300 -0.018 0.000 1.060 87 R CA -0.820 55.277 56.100 -0.006 0.000 0.898 87 R CB 1.199 31.501 30.300 0.004 0.000 1.253 87 R HN 0.062 nan 8.270 nan 0.000 0.461 88 L N 2.641 123.833 121.223 -0.053 0.000 2.446 88 L HA 0.483 4.823 4.340 0.000 0.000 0.268 88 L C -1.490 175.283 176.870 -0.162 0.000 0.975 88 L CA -0.020 54.742 54.840 -0.130 0.000 0.848 88 L CB 1.949 43.880 42.059 -0.215 0.000 1.225 88 L HN 0.653 nan 8.230 nan 0.000 0.410 89 E N 4.453 124.560 120.200 -0.156 0.000 2.176 89 E HA 0.444 4.794 4.350 0.000 0.000 0.267 89 E C -1.275 175.253 176.600 -0.119 0.000 0.893 89 E CA -0.579 55.786 56.400 -0.057 0.000 0.761 89 E CB 1.551 31.262 29.700 0.018 0.000 1.133 89 E HN 0.338 nan 8.360 nan 0.000 0.409 90 F N 1.497 121.472 119.950 0.040 0.000 2.418 90 F HA 0.134 4.661 4.527 0.000 0.000 0.341 90 F C 0.945 176.775 175.800 0.050 0.000 1.120 90 F CA -0.358 57.675 58.000 0.054 0.000 1.232 90 F CB 0.641 39.669 39.000 0.046 0.000 1.175 90 F HN 0.235 nan 8.300 nan 0.000 0.569 91 Q N 3.328 123.257 119.800 0.216 0.000 2.456 91 Q HA 0.319 4.659 4.340 0.000 0.000 0.234 91 Q C -0.566 175.524 176.000 0.149 0.000 1.061 91 Q CA -0.327 55.562 55.803 0.143 0.000 0.896 91 Q CB 0.793 29.591 28.738 0.100 0.000 1.233 91 Q HN 0.703 nan 8.270 nan 0.000 0.506 92 E N 0.000 120.276 120.200 0.126 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.455 56.400 0.092 0.000 0.976 92 E CB 0.000 29.748 29.700 0.080 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440