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 3dj1_1_B DATA FIRST_RESID 10 DATA SEQUENCE TAVVQRVEIH KLRQGENLIL GFSIGGGIDQ DPSQNPFSXX XXDKGIYVTR DATA SEQUENCE VSEGGPAEIA GLQIGDKIMQ VNGWDMTMVT HDQARKRLTK RSEEVVRLLV DATA SEQUENCE TRQSLQKAVQ QSML 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.700 174.700 -0.001 0.000 1.109 10 T CA 0.000 62.101 62.100 0.001 0.000 1.349 10 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 11 A N 2.243 125.062 122.820 -0.001 0.000 2.531 11 A HA 0.498 4.833 4.320 0.025 0.000 0.236 11 A C 0.317 177.896 177.584 -0.008 0.000 1.062 11 A CA 0.010 52.045 52.037 -0.003 0.000 0.760 11 A CB 0.041 19.037 19.000 -0.006 0.000 0.995 11 A HN 0.728 nan 8.150 nan 0.000 0.501 12 V N 3.654 123.563 119.914 -0.008 0.000 2.461 12 V HA 0.401 4.536 4.120 0.025 0.000 0.275 12 V C 0.390 176.474 176.094 -0.018 0.000 1.047 12 V CA -0.101 62.193 62.300 -0.011 0.000 0.955 12 V CB 0.875 32.693 31.823 -0.009 0.000 0.988 12 V HN 0.901 nan 8.190 nan 0.000 0.471 13 V N 2.964 122.865 119.914 -0.021 0.000 2.667 13 V HA 0.709 4.844 4.120 0.025 0.000 0.308 13 V C -0.567 175.508 176.094 -0.030 0.000 1.048 13 V CA -0.730 61.552 62.300 -0.029 0.000 0.928 13 V CB 1.664 33.469 31.823 -0.031 0.000 1.004 13 V HN 0.901 nan 8.190 nan 0.000 0.444 14 Q N 2.639 122.416 119.800 -0.038 0.000 2.337 14 Q HA 0.506 4.861 4.340 0.025 0.000 0.266 14 Q C -0.559 175.415 176.000 -0.044 0.000 1.023 14 Q CA -0.841 54.939 55.803 -0.038 0.000 0.829 14 Q CB 2.121 30.834 28.738 -0.041 0.000 1.306 14 Q HN 0.920 nan 8.270 nan 0.000 0.449 15 R N 2.771 123.249 120.500 -0.037 0.000 2.265 15 R HA 0.424 4.779 4.340 0.025 0.000 0.314 15 R C -1.516 174.759 176.300 -0.042 0.000 1.053 15 R CA -0.221 55.857 56.100 -0.037 0.000 0.931 15 R CB 0.839 31.122 30.300 -0.027 0.000 1.024 15 R HN 0.416 nan 8.270 nan 0.000 0.457 16 V N 4.976 124.858 119.914 -0.053 0.000 2.380 16 V HA 0.196 4.331 4.120 0.025 0.000 0.286 16 V C -0.413 175.652 176.094 -0.048 0.000 1.015 16 V CA -0.666 61.597 62.300 -0.061 0.000 0.834 16 V CB 1.277 33.036 31.823 -0.106 0.000 1.009 16 V HN 0.815 nan 8.190 nan 0.000 0.428 17 E N 5.413 125.597 120.200 -0.027 0.000 2.115 17 E HA 0.551 4.916 4.350 0.025 0.000 0.282 17 E C -1.159 175.434 176.600 -0.010 0.000 0.987 17 E CA -0.468 55.916 56.400 -0.027 0.000 0.797 17 E CB 1.018 30.709 29.700 -0.016 0.000 1.086 17 E HN 0.660 nan 8.360 nan 0.000 0.397 18 I N 4.637 125.192 120.570 -0.025 0.000 2.389 18 I HA 0.190 4.375 4.170 0.025 0.000 0.288 18 I C -0.186 175.916 176.117 -0.025 0.000 0.999 18 I CA -0.801 60.516 61.300 0.027 0.000 1.129 18 I CB 1.316 39.370 38.000 0.091 0.000 1.288 18 I HN 0.470 nan 8.210 nan 0.000 0.444 19 H N 6.825 125.923 119.070 0.046 0.000 2.782 19 H HA 0.255 4.812 4.556 0.001 0.000 0.285 19 H C -0.245 175.110 175.328 0.045 0.000 1.093 19 H CA -0.394 55.677 56.048 0.039 0.000 1.410 19 H CB 0.856 30.634 29.762 0.027 0.000 1.439 19 H HN 0.445 nan 8.280 nan 0.000 0.469 20 K N 3.137 123.599 120.400 0.104 0.000 2.440 20 K HA 0.073 4.408 4.320 0.025 0.000 0.270 20 K C 0.502 177.148 176.600 0.077 0.000 0.980 20 K CA -0.134 56.200 56.287 0.078 0.000 0.953 20 K CB 0.947 33.469 32.500 0.037 0.000 0.925 20 K HN 0.355 nan 8.250 nan 0.000 0.497 21 L N 1.703 122.959 121.223 0.054 0.000 2.453 21 L HA 0.267 4.622 4.340 0.025 0.000 0.261 21 L C 0.605 177.491 176.870 0.026 0.000 1.179 21 L CA -0.237 54.627 54.840 0.041 0.000 0.813 21 L CB 0.499 42.576 42.059 0.030 0.000 1.110 21 L HN 0.570 nan 8.230 nan 0.000 0.466 22 R N 1.726 122.239 120.500 0.022 0.000 2.621 22 R HA 0.330 4.685 4.340 0.025 0.000 0.292 22 R C -1.201 175.104 176.300 0.008 0.000 0.969 22 R CA -0.612 55.496 56.100 0.014 0.000 0.887 22 R CB 1.525 31.835 30.300 0.017 0.000 1.180 22 R HN 0.553 nan 8.270 nan 0.000 0.450 23 Q N 3.458 123.260 119.800 0.003 0.000 2.533 23 Q HA 0.259 4.614 4.340 0.025 0.000 0.251 23 Q C -0.048 175.952 176.000 -0.000 0.000 0.966 23 Q CA 0.489 56.293 55.803 0.001 0.000 0.714 23 Q CB 1.550 30.288 28.738 -0.001 0.000 1.284 23 Q HN 1.006 nan 8.270 nan 0.000 0.478 24 G N 4.084 112.885 108.800 0.001 0.000 2.574 24 G HA2 -0.324 3.651 3.960 0.025 0.000 0.301 24 G HA3 -0.324 3.651 3.960 0.025 0.000 0.301 24 G C 0.410 175.310 174.900 0.000 0.000 1.166 24 G CA 0.457 45.557 45.100 0.000 0.000 0.971 24 G HN 0.599 nan 8.290 nan 0.000 0.542 25 E N 2.033 122.232 120.200 -0.002 0.000 2.474 25 E HA 0.121 4.486 4.350 0.025 0.000 0.195 25 E C 0.559 177.156 176.600 -0.005 0.000 1.039 25 E CA -0.031 56.367 56.400 -0.002 0.000 0.881 25 E CB 0.001 29.699 29.700 -0.003 0.000 0.970 25 E HN 0.399 nan 8.360 nan 0.000 0.486 26 N N 0.770 119.466 118.700 -0.006 0.000 2.487 26 N HA 0.314 5.070 4.740 0.025 0.000 0.292 26 N C -0.205 175.299 175.510 -0.010 0.000 1.108 26 N CA -0.260 52.784 53.050 -0.011 0.000 0.956 26 N CB 1.612 40.091 38.487 -0.014 0.000 1.176 26 N HN -0.037 nan 8.380 nan 0.000 0.484 27 L N 1.979 123.193 121.223 -0.015 0.000 2.317 27 L HA 0.522 4.877 4.340 0.025 0.000 0.281 27 L C -0.336 176.517 176.870 -0.029 0.000 1.024 27 L CA -0.718 54.114 54.840 -0.013 0.000 0.810 27 L CB 1.248 43.300 42.059 -0.012 0.000 1.240 27 L HN 0.235 nan 8.230 nan 0.000 0.427 28 I N 3.573 124.129 120.570 -0.024 0.000 2.509 28 I HA 0.205 4.390 4.170 0.025 0.000 0.293 28 I C 0.833 176.918 176.117 -0.053 0.000 1.020 28 I CA -0.389 60.883 61.300 -0.045 0.000 1.088 28 I CB 2.117 40.101 38.000 -0.026 0.000 1.267 28 I HN 0.654 nan 8.210 nan 0.000 0.430 29 L N 4.100 125.241 121.223 -0.137 0.000 2.072 29 L HA 0.064 4.419 4.340 0.025 0.000 0.205 29 L C 1.577 178.432 176.870 -0.024 0.000 1.079 29 L CA 1.337 56.059 54.840 -0.197 0.000 0.752 29 L CB -0.290 41.355 42.059 -0.691 0.000 0.906 29 L HN 1.006 nan 8.230 nan 0.000 0.436 30 G N 0.220 108.997 108.800 -0.038 0.000 2.132 30 G HA2 -0.287 3.688 3.960 0.025 0.000 0.234 30 G HA3 -0.287 3.688 3.960 0.025 0.000 0.234 30 G C -0.010 175.021 174.900 0.219 0.000 0.989 30 G CA 0.169 45.326 45.100 0.094 0.000 0.676 30 G HN 0.410 nan 8.290 nan 0.000 0.522 31 F N -1.704 118.252 119.950 0.010 0.000 2.770 31 F HA 0.797 5.338 4.527 0.022 0.000 0.313 31 F C -0.528 175.284 175.800 0.020 0.000 1.154 31 F CA -0.871 57.136 58.000 0.011 0.000 0.923 31 F CB 0.646 39.647 39.000 0.001 0.000 1.301 31 F HN 0.207 nan 8.300 nan 0.000 0.449 32 S N 1.486 117.295 115.700 0.183 0.000 2.599 32 S HA 0.882 5.367 4.470 0.025 0.000 0.294 32 S C -0.751 173.995 174.600 0.243 0.000 1.094 32 S CA -0.668 57.584 58.200 0.088 0.000 0.931 32 S CB 1.981 65.234 63.200 0.087 0.000 1.093 32 S HN 0.876 nan 8.310 nan 0.000 0.488 33 I N -1.503 119.192 120.570 0.208 0.000 2.957 33 I HA 1.042 5.227 4.170 0.025 0.000 0.310 33 I C 0.023 176.361 176.117 0.369 0.000 1.063 33 I CA -0.946 60.522 61.300 0.279 0.000 1.033 33 I CB 1.964 40.098 38.000 0.224 0.000 1.230 33 I HN 0.718 nan 8.210 nan 0.000 0.447 34 G N 0.470 109.489 108.800 0.366 0.000 2.725 34 G HA2 0.754 4.729 3.960 0.025 0.000 0.288 34 G HA3 0.754 4.729 3.960 0.025 0.000 0.288 34 G C -0.459 174.643 174.900 0.337 0.000 1.399 34 G CA -0.594 44.686 45.100 0.299 0.000 0.859 34 G HN 1.535 nan 8.290 nan 0.000 0.479 35 G N -1.686 107.246 108.800 0.221 0.000 2.627 35 G HA2 0.581 4.556 3.960 0.025 0.000 0.214 35 G HA3 0.581 4.556 3.960 0.025 0.000 0.214 35 G C 0.461 175.506 174.900 0.240 0.000 1.331 35 G CA 0.733 45.978 45.100 0.241 0.000 0.891 35 G HN 2.947 nan 8.290 nan 0.000 0.539 36 G N -2.347 106.567 108.800 0.189 0.000 2.375 36 G HA2 0.440 4.415 3.960 0.025 0.000 0.663 36 G HA3 0.440 4.415 3.960 0.025 0.000 0.663 36 G C 0.766 175.729 174.900 0.104 0.000 1.391 36 G CA 0.289 45.478 45.100 0.149 0.000 0.949 36 G HN 2.334 nan 8.290 nan 0.000 0.646 37 I N -1.798 118.820 120.570 0.080 0.000 2.916 37 I HA 0.093 4.278 4.170 0.025 0.000 0.267 37 I C 1.354 177.502 176.117 0.052 0.000 1.263 37 I CA 1.790 63.127 61.300 0.061 0.000 1.471 37 I CB -0.108 37.921 38.000 0.048 0.000 1.089 37 I HN 0.447 nan 8.210 nan 0.000 0.468 38 D N -0.225 120.210 120.400 0.058 0.000 2.402 38 D HA 0.069 4.724 4.640 0.025 0.000 0.216 38 D C 0.428 176.748 176.300 0.034 0.000 1.128 38 D CA -0.101 53.925 54.000 0.044 0.000 0.833 38 D CB 0.191 41.018 40.800 0.046 0.000 0.971 38 D HN 0.397 nan 8.370 nan 0.000 0.503 39 Q N 0.391 120.214 119.800 0.039 0.000 2.378 39 Q HA 0.276 4.632 4.340 0.025 0.000 0.276 39 Q C -0.757 175.255 176.000 0.019 0.000 1.083 39 Q CA -0.588 55.226 55.803 0.017 0.000 0.856 39 Q CB 1.581 30.325 28.738 0.010 0.000 1.383 39 Q HN 0.035 nan 8.270 nan 0.000 0.458 40 D N 1.321 121.723 120.400 0.003 0.000 2.339 40 D HA 0.191 4.846 4.640 0.025 0.000 0.241 40 D C -1.754 174.546 176.300 0.001 0.000 1.183 40 D CA -1.891 52.111 54.000 0.002 0.000 0.859 40 D CB 1.284 42.079 40.800 -0.010 0.000 1.067 40 D HN 0.042 nan 8.370 nan 0.000 0.484 41 P HA -0.181 nan 4.420 nan 0.000 0.217 41 P C 1.337 178.622 177.300 -0.026 0.000 1.148 41 P CA 1.215 64.321 63.100 0.009 0.000 0.834 41 P CB 0.145 31.859 31.700 0.023 0.000 0.783 42 S N -1.765 113.918 115.700 -0.028 0.000 2.469 42 S HA -0.180 4.305 4.470 0.025 0.000 0.238 42 S C 1.974 176.538 174.600 -0.061 0.000 0.998 42 S CA 0.927 59.100 58.200 -0.044 0.000 0.957 42 S CB -0.806 62.374 63.200 -0.034 0.000 0.764 42 S HN 0.080 nan 8.310 nan 0.000 0.514 43 Q N 1.644 121.413 119.800 -0.052 0.000 2.187 43 Q HA 0.267 4.622 4.340 0.025 0.000 0.199 43 Q C 0.506 176.454 176.000 -0.087 0.000 0.957 43 Q CA 0.567 56.334 55.803 -0.060 0.000 0.857 43 Q CB -0.284 28.427 28.738 -0.044 0.000 0.929 43 Q HN 0.630 nan 8.270 nan 0.000 0.453 44 N N 0.889 119.538 118.700 -0.085 0.000 2.399 44 N HA 0.059 4.814 4.740 0.025 0.000 0.259 44 N C -2.151 173.206 175.510 -0.255 0.000 1.160 44 N CA -1.403 51.573 53.050 -0.123 0.000 0.946 44 N CB 1.085 39.528 38.487 -0.072 0.000 1.156 44 N HN -0.058 nan 8.380 nan 0.000 0.489 45 P HA -0.026 nan 4.420 nan 0.000 0.226 45 P C 0.119 177.019 177.300 -0.665 0.000 1.153 45 P CA 0.996 63.749 63.100 -0.578 0.000 0.777 45 P CB 0.063 31.305 31.700 -0.763 0.000 0.794 46 F N -0.569 119.231 119.950 -0.251 0.000 2.749 46 F HA 0.116 4.659 4.527 0.027 0.000 0.300 46 F C 1.726 177.159 175.800 -0.612 0.000 1.103 46 F CA -0.284 57.489 58.000 -0.380 0.000 1.342 46 F CB -1.166 37.589 39.000 -0.407 0.000 1.098 46 F HN -0.163 nan 8.300 nan 0.000 0.586 53 K N 1.384 121.869 120.400 0.142 0.000 2.397 53 K HA 0.349 4.684 4.320 0.025 0.000 0.202 53 K C 1.216 177.912 176.600 0.160 0.000 1.022 53 K CA -0.454 55.916 56.287 0.138 0.000 1.141 53 K CB 1.118 33.671 32.500 0.089 0.000 0.857 53 K HN 0.313 nan 8.250 nan 0.000 0.514 54 G N 1.513 110.423 108.800 0.183 0.000 2.716 54 G HA2 0.135 4.110 3.960 0.025 0.000 0.251 54 G HA3 0.135 4.110 3.960 0.025 0.000 0.251 54 G C -0.005 174.942 174.900 0.078 0.000 1.224 54 G CA -0.533 44.599 45.100 0.054 0.000 0.891 54 G HN 0.034 nan 8.290 nan 0.000 0.561 55 I N 0.415 120.950 120.570 -0.059 0.000 2.395 55 I HA 0.291 4.476 4.170 0.025 0.000 0.289 55 I C -0.632 175.393 176.117 -0.153 0.000 1.023 55 I CA -0.352 60.960 61.300 0.020 0.000 1.350 55 I CB 0.522 38.528 38.000 0.011 0.000 1.409 55 I HN 0.306 nan 8.210 nan 0.000 0.507 56 Y N 4.034 124.401 120.300 0.111 0.000 2.536 56 Y HA 0.411 4.977 4.550 0.026 0.000 0.347 56 Y C 0.130 176.068 175.900 0.064 0.000 1.000 56 Y CA -0.899 57.244 58.100 0.072 0.000 1.051 56 Y CB 1.986 40.524 38.460 0.130 0.000 1.259 56 Y HN 0.160 nan 8.280 nan 0.000 0.468 57 V N 2.087 122.069 119.914 0.114 0.000 2.455 57 V HA 0.082 4.217 4.120 0.025 0.000 0.273 57 V C 0.699 176.786 176.094 -0.013 0.000 1.045 57 V CA 0.504 62.841 62.300 0.061 0.000 0.976 57 V CB 0.808 32.586 31.823 -0.075 0.000 0.993 57 V HN 1.067 nan 8.190 nan 0.000 0.475 58 T N 2.398 117.038 114.554 0.142 0.000 3.014 58 T HA 0.319 4.684 4.350 0.025 0.000 0.250 58 T C 0.654 175.456 174.700 0.170 0.000 1.060 58 T CA -0.025 62.207 62.100 0.220 0.000 1.040 58 T CB 0.348 69.389 68.868 0.289 0.000 0.971 58 T HN 0.556 nan 8.240 nan 0.000 0.497 59 R N -0.232 120.351 120.500 0.139 0.000 2.680 59 R HA 0.704 5.059 4.340 0.025 0.000 0.269 59 R C -2.170 174.214 176.300 0.140 0.000 1.026 59 R CA -0.820 55.353 56.100 0.122 0.000 0.889 59 R CB 2.751 33.121 30.300 0.117 0.000 1.241 59 R HN 0.028 nan 8.270 nan 0.000 0.463 60 V N 1.361 121.338 119.914 0.105 0.000 2.612 60 V HA 0.230 4.365 4.120 0.025 0.000 0.301 60 V C -0.381 175.766 176.094 0.089 0.000 1.059 60 V CA -0.858 61.511 62.300 0.115 0.000 0.886 60 V CB 2.130 33.983 31.823 0.051 0.000 1.007 60 V HN 0.807 nan 8.190 nan 0.000 0.426 61 S N 3.953 119.713 115.700 0.101 0.000 2.481 61 S HA 0.073 4.558 4.470 0.025 0.000 0.282 61 S C 0.342 174.975 174.600 0.055 0.000 1.243 61 S CA 0.018 58.260 58.200 0.070 0.000 1.078 61 S CB 0.286 63.526 63.200 0.066 0.000 0.916 61 S HN 0.800 nan 8.310 nan 0.000 0.495 62 E N 2.418 122.644 120.200 0.042 0.000 2.558 62 E HA -0.027 4.338 4.350 0.025 0.000 0.255 62 E C 1.262 177.880 176.600 0.031 0.000 0.968 62 E CA 1.052 57.471 56.400 0.033 0.000 0.939 62 E CB -0.022 29.694 29.700 0.028 0.000 0.921 62 E HN 1.009 nan 8.360 nan 0.000 0.477 63 G N 3.225 112.041 108.800 0.028 0.000 2.189 63 G HA2 -0.289 3.686 3.960 0.025 0.000 0.267 63 G HA3 -0.289 3.686 3.960 0.025 0.000 0.267 63 G C 0.605 175.524 174.900 0.031 0.000 0.975 63 G CA 0.472 45.587 45.100 0.025 0.000 0.644 63 G HN 0.867 nan 8.290 nan 0.000 0.537 64 G N 0.159 108.984 108.800 0.042 0.000 2.616 64 G HA2 0.573 4.548 3.960 0.025 0.000 0.268 64 G HA3 0.573 4.548 3.960 0.025 0.000 0.268 64 G C -0.229 174.707 174.900 0.060 0.000 1.213 64 G CA -0.093 45.039 45.100 0.054 0.000 0.926 64 G HN 0.161 nan 8.290 nan 0.000 0.523 65 P HA -0.086 nan 4.420 nan 0.000 0.222 65 P C 1.633 178.979 177.300 0.077 0.000 1.147 65 P CA 1.536 64.684 63.100 0.081 0.000 0.790 65 P CB 0.236 31.999 31.700 0.105 0.000 0.780 66 A N 0.659 123.539 122.820 0.099 0.000 1.897 66 A HA -0.159 4.176 4.320 0.025 0.000 0.215 66 A C 2.421 180.001 177.584 -0.005 0.000 1.181 66 A CA 1.388 53.455 52.037 0.051 0.000 0.620 66 A CB -1.284 17.799 19.000 0.139 0.000 0.821 66 A HN 0.184 nan 8.150 nan 0.000 0.443 67 E N -0.222 119.991 120.200 0.021 0.000 2.051 67 E HA -0.165 4.200 4.350 0.025 0.000 0.192 67 E C 1.769 178.370 176.600 0.001 0.000 0.991 67 E CA 1.247 57.649 56.400 0.004 0.000 0.799 67 E CB -0.123 29.589 29.700 0.019 0.000 0.748 67 E HN 0.454 nan 8.360 nan 0.000 0.449 68 I N 1.201 121.780 120.570 0.015 0.000 2.361 68 I HA -0.188 3.997 4.170 0.025 0.000 0.251 68 I C 2.379 178.501 176.117 0.008 0.000 1.133 68 I CA 1.191 62.500 61.300 0.014 0.000 1.413 68 I CB -1.373 36.641 38.000 0.024 0.000 1.073 68 I HN 0.125 nan 8.210 nan 0.000 0.424 69 A N -0.232 122.591 122.820 0.006 0.000 2.206 69 A HA 0.318 4.653 4.320 0.025 0.000 0.211 69 A C 1.894 179.461 177.584 -0.029 0.000 1.158 69 A CA 1.045 53.080 52.037 -0.004 0.000 0.761 69 A CB -0.462 18.537 19.000 -0.002 0.000 0.801 69 A HN 0.556 nan 8.150 nan 0.000 0.473 70 G N -1.834 106.943 108.800 -0.037 0.000 2.168 70 G HA2 -0.140 3.835 3.960 0.025 0.000 0.197 70 G HA3 -0.140 3.835 3.960 0.025 0.000 0.197 70 G C 0.041 174.894 174.900 -0.078 0.000 0.997 70 G CA -0.000 45.071 45.100 -0.048 0.000 0.658 70 G HN 0.366 nan 8.290 nan 0.000 0.513 71 L N 0.949 122.108 121.223 -0.108 0.000 2.380 71 L HA 0.467 4.822 4.340 0.025 0.000 0.273 71 L C 0.410 177.207 176.870 -0.123 0.000 1.138 71 L CA 0.312 55.051 54.840 -0.167 0.000 0.832 71 L CB 1.016 42.906 42.059 -0.282 0.000 1.124 71 L HN 0.352 nan 8.230 nan 0.000 0.454 72 Q N 3.734 123.456 119.800 -0.129 0.000 2.394 72 Q HA 0.431 4.786 4.340 0.025 0.000 0.273 72 Q C -0.518 175.395 176.000 -0.144 0.000 1.089 72 Q CA -0.865 54.876 55.803 -0.103 0.000 0.812 72 Q CB 3.046 31.736 28.738 -0.080 0.000 1.353 72 Q HN 0.603 nan 8.270 nan 0.000 0.438 73 I N -1.492 118.992 120.570 -0.143 0.000 2.752 73 I HA 0.335 4.520 4.170 0.025 0.000 0.287 73 I C 0.996 176.830 176.117 -0.472 0.000 1.188 73 I CA 0.839 61.980 61.300 -0.266 0.000 1.427 73 I CB 0.034 37.928 38.000 -0.177 0.000 1.365 73 I HN 0.890 nan 8.210 nan 0.000 0.585 74 G N 3.297 111.589 108.800 -0.846 0.000 2.217 74 G HA2 -0.246 3.729 3.960 0.025 0.000 0.246 74 G HA3 -0.246 3.729 3.960 0.025 0.000 0.246 74 G C -0.051 174.778 174.900 -0.118 0.000 0.990 74 G CA 0.171 44.789 45.100 -0.804 0.000 0.627 74 G HN 0.791 nan 8.290 nan 0.000 0.522 75 D N 0.924 121.247 120.400 -0.128 0.000 2.455 75 D HA 0.371 5.026 4.640 0.025 0.000 0.241 75 D C 0.623 176.874 176.300 -0.082 0.000 1.138 75 D CA 0.451 54.407 54.000 -0.074 0.000 0.877 75 D CB 0.896 41.616 40.800 -0.134 0.000 1.187 75 D HN 0.487 nan 8.370 nan 0.000 0.451 76 K N 2.817 123.116 120.400 -0.168 0.000 2.227 76 K HA 0.312 4.647 4.320 0.025 0.000 0.280 76 K C -0.422 176.009 176.600 -0.281 0.000 1.041 76 K CA -0.541 55.462 56.287 -0.472 0.000 0.905 76 K CB 0.513 32.723 32.500 -0.485 0.000 1.068 76 K HN 0.391 nan 8.250 nan 0.000 0.470 77 I N 6.586 126.998 120.570 -0.263 0.000 2.322 77 I HA 0.015 4.200 4.170 0.025 0.000 0.292 77 I C 1.133 177.179 176.117 -0.118 0.000 1.060 77 I CA -0.489 60.724 61.300 -0.146 0.000 1.309 77 I CB 1.169 39.118 38.000 -0.085 0.000 1.415 77 I HN 0.676 nan 8.210 nan 0.000 0.492 78 M N 4.225 123.773 119.600 -0.086 0.000 2.357 78 M HA 0.166 4.661 4.480 0.025 0.000 0.266 78 M C 0.557 176.847 176.300 -0.017 0.000 1.095 78 M CA 1.147 56.414 55.300 -0.055 0.000 1.156 78 M CB -0.394 32.176 32.600 -0.050 0.000 1.365 78 M HN 0.555 nan 8.290 nan 0.000 0.447 79 Q N -0.443 119.353 119.800 -0.007 0.000 2.418 79 Q HA 0.571 4.926 4.340 0.025 0.000 0.282 79 Q C -1.577 174.454 176.000 0.052 0.000 1.044 79 Q CA -0.451 55.372 55.803 0.033 0.000 0.813 79 Q CB 3.826 32.575 28.738 0.017 0.000 1.428 79 Q HN -0.082 nan 8.270 nan 0.000 0.402 80 V N 3.151 123.136 119.914 0.119 0.000 2.447 80 V HA 0.242 4.377 4.120 0.025 0.000 0.292 80 V C -0.361 175.879 176.094 0.243 0.000 1.021 80 V CA -0.726 61.656 62.300 0.138 0.000 0.850 80 V CB 1.507 33.399 31.823 0.115 0.000 1.005 80 V HN 0.863 nan 8.190 nan 0.000 0.426 81 N N 4.310 123.112 118.700 0.171 0.000 2.710 81 N HA -0.242 4.513 4.740 0.025 0.000 0.249 81 N C 1.242 176.818 175.510 0.110 0.000 1.059 81 N CA 1.630 54.791 53.050 0.185 0.000 0.720 81 N CB -0.912 37.767 38.487 0.319 0.000 0.983 81 N HN 1.493 nan 8.380 nan 0.000 0.544 82 G N -1.930 106.886 108.800 0.026 0.000 2.268 82 G HA2 -0.303 3.672 3.960 0.025 0.000 0.240 82 G HA3 -0.303 3.672 3.960 0.025 0.000 0.240 82 G C -0.076 174.745 174.900 -0.133 0.000 1.010 82 G CA 0.242 45.267 45.100 -0.126 0.000 0.618 82 G HN 0.336 nan 8.290 nan 0.000 0.516 83 W N 2.383 123.672 121.300 -0.018 0.000 2.266 83 W HA 0.454 5.127 4.660 0.022 0.000 0.317 83 W C 0.241 176.749 176.519 -0.019 0.000 1.310 83 W CA -0.292 57.043 57.345 -0.017 0.000 1.207 83 W CB 0.655 30.106 29.460 -0.015 0.000 1.199 83 W HN 0.128 nan 8.180 nan 0.000 0.544 84 D N 3.558 124.063 120.400 0.175 0.000 2.458 84 D HA -0.020 4.635 4.640 0.025 0.000 0.243 84 D C 0.634 176.995 176.300 0.102 0.000 1.146 84 D CA 0.530 54.589 54.000 0.097 0.000 0.877 84 D CB 1.055 41.893 40.800 0.063 0.000 1.176 84 D HN 0.160 nan 8.370 nan 0.000 0.461 85 M N 2.599 122.232 119.600 0.056 0.000 2.346 85 M HA -0.022 4.473 4.480 0.025 0.000 0.280 85 M C 1.693 177.999 176.300 0.011 0.000 1.075 85 M CA 0.124 55.444 55.300 0.033 0.000 0.989 85 M CB -0.256 32.354 32.600 0.017 0.000 1.447 85 M HN 0.435 nan 8.290 nan 0.000 0.511 86 T N -1.710 112.850 114.554 0.010 0.000 2.962 86 T HA 0.016 4.381 4.350 0.025 0.000 0.270 86 T C 0.977 175.688 174.700 0.019 0.000 1.088 86 T CA 0.845 62.947 62.100 0.002 0.000 1.127 86 T CB 0.136 69.005 68.868 0.002 0.000 0.883 86 T HN 0.172 nan 8.240 nan 0.000 0.493 87 M N 2.338 121.955 119.600 0.028 0.000 2.850 87 M HA 0.441 4.936 4.480 0.025 0.000 0.288 87 M C -0.843 175.478 176.300 0.035 0.000 1.450 87 M CA -1.048 54.271 55.300 0.033 0.000 0.555 87 M CB 1.063 33.681 32.600 0.031 0.000 1.507 87 M HN 0.238 nan 8.290 nan 0.000 0.415 88 V N -1.473 118.462 119.914 0.035 0.000 3.102 88 V HA 0.918 5.053 4.120 0.025 0.000 0.312 88 V C 0.329 176.446 176.094 0.038 0.000 1.135 88 V CA -0.748 61.569 62.300 0.028 0.000 1.022 88 V CB 1.484 33.316 31.823 0.014 0.000 1.056 88 V HN 0.609 nan 8.190 nan 0.000 0.436 89 T N -1.623 112.950 114.554 0.032 0.000 2.788 89 T HA 0.260 4.625 4.350 0.025 0.000 0.287 89 T C 0.919 175.663 174.700 0.073 0.000 1.007 89 T CA 1.010 63.145 62.100 0.057 0.000 1.005 89 T CB 0.516 69.410 68.868 0.043 0.000 1.012 89 T HN 1.043 nan 8.240 nan 0.000 0.530 90 H N 0.030 119.111 119.070 0.018 0.000 2.353 90 H HA -0.068 4.503 4.556 0.026 0.000 0.300 90 H C 1.877 177.208 175.328 0.005 0.000 1.090 90 H CA 2.417 58.478 56.048 0.022 0.000 1.327 90 H CB -0.430 29.349 29.762 0.028 0.000 1.383 90 H HN 0.871 nan 8.280 nan 0.000 0.508 91 D N -0.574 119.838 120.400 0.020 0.000 2.144 91 D HA -0.143 4.512 4.640 0.025 0.000 0.200 91 D C 2.114 178.358 176.300 -0.094 0.000 0.978 91 D CA 1.143 55.115 54.000 -0.047 0.000 0.833 91 D CB 0.006 40.811 40.800 0.007 0.000 0.961 91 D HN 0.518 nan 8.370 nan 0.000 0.470 92 Q N -0.391 119.367 119.800 -0.070 0.000 2.124 92 Q HA -0.094 4.261 4.340 0.025 0.000 0.202 92 Q C 2.183 178.109 176.000 -0.122 0.000 0.977 92 Q CA 1.406 57.155 55.803 -0.090 0.000 0.850 92 Q CB -0.129 28.574 28.738 -0.059 0.000 0.901 92 Q HN 0.358 nan 8.270 nan 0.000 0.429 93 A N 1.099 123.847 122.820 -0.121 0.000 1.873 93 A HA -0.177 4.158 4.320 0.025 0.000 0.215 93 A C 1.969 179.457 177.584 -0.160 0.000 1.186 93 A CA 1.182 53.145 52.037 -0.123 0.000 0.616 93 A CB -0.366 18.567 19.000 -0.111 0.000 0.823 93 A HN 0.198 nan 8.150 nan 0.000 0.442 94 R N -0.077 120.282 120.500 -0.236 0.000 2.091 94 R HA -0.152 4.203 4.340 0.025 0.000 0.238 94 R C 2.226 178.433 176.300 -0.154 0.000 1.136 94 R CA 1.795 57.766 56.100 -0.216 0.000 0.959 94 R CB -0.333 29.824 30.300 -0.239 0.000 0.856 94 R HN 0.513 nan 8.270 nan 0.000 0.437 95 K N 0.008 120.320 120.400 -0.147 0.000 2.063 95 K HA -0.108 4.227 4.320 0.025 0.000 0.208 95 K C 2.161 178.661 176.600 -0.167 0.000 1.048 95 K CA 1.060 57.262 56.287 -0.142 0.000 0.928 95 K CB -0.055 32.359 32.500 -0.143 0.000 0.713 95 K HN 0.052 nan 8.250 nan 0.000 0.442 96 R N 0.859 121.243 120.500 -0.192 0.000 2.120 96 R HA -0.051 4.304 4.340 0.025 0.000 0.234 96 R C 2.229 178.458 176.300 -0.118 0.000 1.123 96 R CA 1.056 57.026 56.100 -0.217 0.000 0.975 96 R CB -0.577 29.595 30.300 -0.213 0.000 0.866 96 R HN 0.273 nan 8.270 nan 0.000 0.446 97 L N 0.442 121.612 121.223 -0.089 0.000 2.313 97 L HA -0.024 4.331 4.340 0.025 0.000 0.214 97 L C 1.372 178.194 176.870 -0.079 0.000 1.119 97 L CA 1.259 56.068 54.840 -0.052 0.000 0.809 97 L CB -0.165 41.861 42.059 -0.054 0.000 0.933 97 L HN 0.191 nan 8.230 nan 0.000 0.449 98 T N -4.007 110.487 114.554 -0.099 0.000 3.248 98 T HA 0.178 4.543 4.350 0.025 0.000 0.271 98 T C 0.417 175.073 174.700 -0.074 0.000 1.005 98 T CA -0.628 61.417 62.100 -0.091 0.000 0.902 98 T CB -0.072 68.737 68.868 -0.099 0.000 1.102 98 T HN -0.151 nan 8.240 nan 0.000 0.548 99 K N 2.087 122.444 120.400 -0.072 0.000 2.436 99 K HA 0.214 4.549 4.320 0.025 0.000 0.282 99 K C 1.083 177.659 176.600 -0.040 0.000 1.044 99 K CA -0.061 56.189 56.287 -0.061 0.000 1.028 99 K CB 0.843 33.306 32.500 -0.062 0.000 0.919 99 K HN 0.405 nan 8.250 nan 0.000 0.474 100 R N 0.673 121.151 120.500 -0.035 0.000 2.148 100 R HA -0.104 4.251 4.340 0.025 0.000 0.227 100 R C 1.743 178.035 176.300 -0.013 0.000 1.103 100 R CA 1.505 57.591 56.100 -0.024 0.000 0.983 100 R CB 0.012 30.299 30.300 -0.022 0.000 0.874 100 R HN 0.634 nan 8.270 nan 0.000 0.451 101 S N 0.021 115.714 115.700 -0.012 0.000 2.603 101 S HA 0.035 4.520 4.470 0.025 0.000 0.220 101 S C 0.159 174.762 174.600 0.005 0.000 0.967 101 S CA 0.010 58.209 58.200 -0.002 0.000 0.920 101 S CB 0.161 63.361 63.200 -0.000 0.000 0.773 101 S HN 0.177 nan 8.310 nan 0.000 0.529 102 E N 0.917 121.117 120.200 -0.000 0.000 2.182 102 E HA 0.264 4.629 4.350 0.025 0.000 0.258 102 E C -0.271 176.331 176.600 0.002 0.000 0.879 102 E CA -0.243 56.160 56.400 0.004 0.000 0.754 102 E CB 1.357 31.061 29.700 0.005 0.000 1.162 102 E HN 0.398 nan 8.360 nan 0.000 0.419 103 E N 1.073 121.279 120.200 0.010 0.000 2.435 103 E HA 0.015 4.380 4.350 0.025 0.000 0.195 103 E C 0.062 176.654 176.600 -0.013 0.000 1.029 103 E CA 0.376 56.790 56.400 0.023 0.000 0.865 103 E CB 0.602 30.340 29.700 0.063 0.000 0.833 103 E HN 0.124 nan 8.360 nan 0.000 0.510 104 V N 1.422 121.297 119.914 -0.065 0.000 2.656 104 V HA 0.279 4.414 4.120 0.025 0.000 0.307 104 V C -0.370 175.684 176.094 -0.067 0.000 1.051 104 V CA -1.017 61.188 62.300 -0.159 0.000 0.893 104 V CB 2.066 33.697 31.823 -0.320 0.000 0.999 104 V HN -0.138 nan 8.190 nan 0.000 0.426 105 V N 2.769 122.660 119.914 -0.039 0.000 2.540 105 V HA 0.661 4.796 4.120 0.025 0.000 0.302 105 V C -0.418 175.680 176.094 0.007 0.000 1.035 105 V CA -0.981 61.332 62.300 0.021 0.000 0.873 105 V CB 1.707 33.584 31.823 0.089 0.000 0.992 105 V HN 0.841 nan 8.190 nan 0.000 0.428 106 R N 3.877 124.387 120.500 0.017 0.000 2.343 106 R HA 0.765 5.120 4.340 0.025 0.000 0.320 106 R C -1.133 175.173 176.300 0.011 0.000 0.956 106 R CA -0.461 55.639 56.100 -0.001 0.000 0.836 106 R CB 1.704 32.001 30.300 -0.006 0.000 1.151 106 R HN 0.687 nan 8.270 nan 0.000 0.450 107 L N 3.740 124.952 121.223 -0.019 0.000 2.334 107 L HA 0.585 4.940 4.340 0.025 0.000 0.272 107 L C -0.444 176.400 176.870 -0.044 0.000 1.020 107 L CA -1.012 53.808 54.840 -0.033 0.000 0.812 107 L CB 1.460 43.466 42.059 -0.089 0.000 1.264 107 L HN 0.396 nan 8.230 nan 0.000 0.439 108 L N 3.223 124.421 121.223 -0.042 0.000 2.343 108 L HA 0.625 4.980 4.340 0.025 0.000 0.278 108 L C -0.515 176.317 176.870 -0.064 0.000 0.996 108 L CA -0.658 54.155 54.840 -0.046 0.000 0.831 108 L CB 1.936 43.975 42.059 -0.033 0.000 1.232 108 L HN 0.427 nan 8.230 nan 0.000 0.413 109 V N 0.164 120.034 119.914 -0.074 0.000 3.141 109 V HA 0.837 4.972 4.120 0.025 0.000 0.312 109 V C -0.642 175.409 176.094 -0.073 0.000 1.157 109 V CA -0.467 61.778 62.300 -0.091 0.000 1.041 109 V CB 2.216 33.968 31.823 -0.119 0.000 1.071 109 V HN 0.682 nan 8.190 nan 0.000 0.441 110 T N 1.058 115.567 114.554 -0.075 0.000 2.894 110 T HA 0.799 5.164 4.350 0.025 0.000 0.309 110 T C -1.098 173.584 174.700 -0.031 0.000 1.208 110 T CA -0.580 61.492 62.100 -0.047 0.000 1.016 110 T CB 1.746 70.592 68.868 -0.037 0.000 1.192 110 T HN 1.411 nan 8.240 nan 0.000 0.491 111 R N 2.594 123.087 120.500 -0.011 0.000 2.680 111 R HA 0.434 4.789 4.340 0.025 0.000 0.269 111 R C 0.697 177.007 176.300 0.017 0.000 1.026 111 R CA -0.861 55.245 56.100 0.011 0.000 0.889 111 R CB 0.955 31.252 30.300 -0.006 0.000 1.241 111 R HN 0.619 nan 8.270 nan 0.000 0.463 112 Q N 0.972 120.792 119.800 0.033 0.000 2.096 112 Q HA -0.178 4.177 4.340 0.025 0.000 0.204 112 Q C 1.346 177.356 176.000 0.017 0.000 0.982 112 Q CA 2.846 58.666 55.803 0.029 0.000 0.850 112 Q CB -0.051 28.709 28.738 0.038 0.000 0.901 112 Q HN 0.834 nan 8.270 nan 0.000 0.422 113 S N 0.158 115.865 115.700 0.013 0.000 2.440 113 S HA -0.141 4.344 4.470 0.025 0.000 0.238 113 S C 1.850 176.452 174.600 0.002 0.000 1.010 113 S CA 0.915 59.120 58.200 0.007 0.000 0.972 113 S CB -0.486 62.717 63.200 0.005 0.000 0.774 113 S HN 0.438 nan 8.310 nan 0.000 0.501 114 L N 0.882 122.104 121.223 -0.001 0.000 2.275 114 L HA -0.085 4.270 4.340 0.025 0.000 0.215 114 L C 2.864 179.733 176.870 -0.002 0.000 1.119 114 L CA 1.006 55.844 54.840 -0.005 0.000 0.790 114 L CB -0.609 41.444 42.059 -0.010 0.000 0.919 114 L HN 0.425 nan 8.230 nan 0.000 0.443 115 Q N 0.048 119.849 119.800 0.002 0.000 2.234 115 Q HA -0.223 4.132 4.340 0.025 0.000 0.206 115 Q C 1.987 177.989 176.000 0.003 0.000 0.980 115 Q CA 1.197 57.002 55.803 0.003 0.000 0.869 115 Q CB -0.061 28.681 28.738 0.008 0.000 0.912 115 Q HN 0.491 nan 8.270 nan 0.000 0.436 116 K N 0.235 120.637 120.400 0.002 0.000 2.211 116 K HA -0.079 4.256 4.320 0.025 0.000 0.203 116 K C 2.037 178.637 176.600 0.000 0.000 1.050 116 K CA 0.931 57.219 56.287 0.002 0.000 0.945 116 K CB -0.052 32.449 32.500 0.002 0.000 0.732 116 K HN 0.140 nan 8.250 nan 0.000 0.451 117 A N 1.014 123.833 122.820 -0.002 0.000 1.898 117 A HA -0.101 4.234 4.320 0.025 0.000 0.216 117 A C 2.339 179.922 177.584 -0.003 0.000 1.181 117 A CA 1.179 53.214 52.037 -0.003 0.000 0.620 117 A CB -0.535 18.462 19.000 -0.005 0.000 0.819 117 A HN 0.049 nan 8.150 nan 0.000 0.442 118 V N 0.215 120.128 119.914 -0.002 0.000 2.295 118 V HA -0.342 3.793 4.120 0.025 0.000 0.246 118 V C 2.655 178.748 176.094 -0.001 0.000 1.049 118 V CA 2.307 64.606 62.300 -0.002 0.000 1.024 118 V CB -1.014 30.808 31.823 -0.002 0.000 0.648 118 V HN 0.659 nan 8.190 nan 0.000 0.447 119 Q N -0.349 119.451 119.800 -0.000 0.000 2.061 119 Q HA -0.296 4.060 4.340 0.025 0.000 0.204 119 Q C 2.329 178.328 176.000 -0.000 0.000 0.984 119 Q CA 1.946 57.749 55.803 0.001 0.000 0.846 119 Q CB -0.281 28.458 28.738 0.002 0.000 0.902 119 Q HN 0.700 nan 8.270 nan 0.000 0.421 120 Q N 0.315 120.114 119.800 -0.000 0.000 2.170 120 Q HA -0.137 4.218 4.340 0.025 0.000 0.203 120 Q C 2.289 178.288 176.000 -0.001 0.000 0.976 120 Q CA 1.539 57.341 55.803 -0.001 0.000 0.858 120 Q CB -0.129 28.608 28.738 -0.001 0.000 0.907 120 Q HN 0.397 nan 8.270 nan 0.000 0.433 121 S N 0.114 115.813 115.700 -0.002 0.000 2.442 121 S HA -0.089 4.396 4.470 0.025 0.000 0.236 121 S C 1.734 176.333 174.600 -0.002 0.000 1.007 121 S CA 0.876 59.075 58.200 -0.002 0.000 0.965 121 S CB -0.106 63.092 63.200 -0.003 0.000 0.773 121 S HN 0.293 nan 8.310 nan 0.000 0.504 122 M N 1.481 121.080 119.600 -0.001 0.000 2.494 122 M HA 0.343 4.838 4.480 0.025 0.000 0.232 122 M C 0.653 176.952 176.300 -0.001 0.000 1.137 122 M CA 0.002 55.301 55.300 -0.001 0.000 1.012 122 M CB 0.272 32.871 32.600 -0.001 0.000 1.567 122 M HN 0.498 nan 8.290 nan 0.000 0.486 123 L N 0.000 121.223 121.223 -0.001 0.000 2.949 123 L HA 0.000 4.355 4.340 0.025 0.000 0.249 123 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 123 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502