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 2w2w_1_K DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMXX XXPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPXXX XXPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITW 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.516 176.600 -0.141 0.000 0.988 7 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 7 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 8 Q N 2.011 121.687 119.800 -0.208 0.000 2.271 8 Q HA 0.669 5.008 4.340 -0.002 0.000 0.258 8 Q C -0.555 175.213 176.000 -0.386 0.000 0.936 8 Q CA -0.229 55.339 55.803 -0.390 0.000 0.909 8 Q CB 1.305 29.704 28.738 -0.564 0.000 1.253 8 Q HN 0.819 nan 8.270 nan 0.000 0.440 9 Q N 2.273 121.833 119.800 -0.400 0.000 2.616 9 Q HA 0.568 4.907 4.340 -0.002 0.000 0.254 9 Q C -1.767 174.183 176.000 -0.083 0.000 0.975 9 Q CA 0.036 55.712 55.803 -0.211 0.000 0.976 9 Q CB 0.640 29.315 28.738 -0.105 0.000 1.594 9 Q HN 0.864 nan 8.270 nan 0.000 0.425 10 G N 1.939 110.733 108.800 -0.009 0.000 2.340 10 G HA2 0.363 4.322 3.960 -0.002 0.000 0.299 10 G HA3 0.363 4.322 3.960 -0.002 0.000 0.299 10 G C -1.602 173.324 174.900 0.043 0.000 1.291 10 G CA -0.132 45.025 45.100 0.095 0.000 0.841 10 G HN 0.837 nan 8.290 nan 0.000 0.500 11 E N -0.684 119.594 120.200 0.130 0.000 2.343 11 E HA 0.683 5.032 4.350 -0.002 0.000 0.269 11 E C -0.657 175.929 176.600 -0.022 0.000 1.047 11 E CA -0.558 55.885 56.400 0.071 0.000 0.874 11 E CB 1.304 31.044 29.700 0.066 0.000 1.033 11 E HN 0.462 nan 8.360 nan 0.000 0.409 12 L N 2.243 123.415 121.223 -0.086 0.000 2.415 12 L HA 0.416 4.755 4.340 -0.002 0.000 0.256 12 L C -1.077 175.738 176.870 -0.092 0.000 1.010 12 L CA -1.310 53.442 54.840 -0.147 0.000 0.826 12 L CB 1.709 43.610 42.059 -0.263 0.000 1.405 12 L HN 0.690 nan 8.230 nan 0.000 0.410 13 Y N 1.091 121.432 120.300 0.068 0.000 2.310 13 Y HA 0.522 5.071 4.550 -0.001 0.000 0.326 13 Y C 0.262 176.306 175.900 0.239 0.000 1.151 13 Y CA -0.226 57.970 58.100 0.160 0.000 1.195 13 Y CB 1.506 39.925 38.460 -0.068 0.000 1.210 13 Y HN 0.304 nan 8.280 nan 0.000 0.483 14 M N 2.766 122.636 119.600 0.449 0.000 2.530 14 M HA 0.190 4.669 4.480 -0.002 0.000 0.307 14 M C -1.250 175.195 176.300 0.241 0.000 1.161 14 M CA -0.544 54.802 55.300 0.076 0.000 0.903 14 M CB 2.476 34.713 32.600 -0.606 0.000 1.711 14 M HN 0.710 nan 8.290 nan 0.000 0.451 15 W N 3.744 124.833 121.300 -0.350 0.000 2.332 15 W HA 0.232 4.890 4.660 -0.002 0.000 0.306 15 W C -1.091 175.148 176.519 -0.465 0.000 1.149 15 W CA -0.227 56.680 57.345 -0.730 0.000 1.271 15 W CB 0.802 29.647 29.460 -1.025 0.000 1.243 15 W HN 0.565 nan 8.180 nan 0.000 0.459 16 D N 3.663 123.511 120.400 -0.921 0.000 2.380 16 D HA 0.044 4.683 4.640 -0.002 0.000 0.230 16 D C 1.279 176.876 176.300 -1.171 0.000 1.154 16 D CA -0.017 53.516 54.000 -0.778 0.000 0.859 16 D CB 1.284 41.822 40.800 -0.437 0.000 1.045 16 D HN 0.332 nan 8.370 nan 0.000 0.495 17 S N 2.772 117.943 115.700 -0.881 0.000 2.595 17 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 17 S C 1.526 175.868 174.600 -0.429 0.000 0.974 17 S CA 0.090 57.895 58.200 -0.660 0.000 0.942 17 S CB 0.009 63.033 63.200 -0.294 0.000 0.766 17 S HN 0.441 nan 8.310 nan 0.000 0.536 18 I N 2.765 123.093 120.570 -0.404 0.000 2.731 18 I HA 0.083 4.252 4.170 -0.002 0.000 0.235 18 I C 1.485 177.443 176.117 -0.265 0.000 1.064 18 I CA 0.502 61.646 61.300 -0.260 0.000 1.439 18 I CB -0.688 37.200 38.000 -0.187 0.000 1.255 18 I HN 0.110 nan 8.210 nan 0.000 0.446 19 D N 1.320 121.549 120.400 -0.286 0.000 2.392 19 D HA -0.086 4.553 4.640 -0.002 0.000 0.228 19 D C 0.303 176.425 176.300 -0.297 0.000 1.003 19 D CA 0.286 54.148 54.000 -0.230 0.000 0.917 19 D CB -0.164 40.530 40.800 -0.176 0.000 0.890 19 D HN 0.343 nan 8.370 nan 0.000 0.532 20 Q N -1.362 118.135 119.800 -0.504 0.000 2.435 20 Q HA -0.214 4.125 4.340 -0.002 0.000 0.312 20 Q C 0.177 175.883 176.000 -0.490 0.000 1.333 20 Q CA 1.335 56.783 55.803 -0.591 0.000 0.883 20 Q CB -2.370 26.280 28.738 -0.146 0.000 1.170 20 Q HN 0.576 nan 8.270 nan 0.000 0.443 21 K N -0.611 119.371 120.400 -0.696 0.000 2.512 21 K HA 0.654 4.973 4.320 -0.002 0.000 0.263 21 K C -1.178 175.327 176.600 -0.159 0.000 0.966 21 K CA -0.561 55.610 56.287 -0.194 0.000 0.851 21 K CB 0.877 33.346 32.500 -0.050 0.000 1.395 21 K HN 0.200 nan 8.250 nan 0.000 0.440 22 W N 1.712 123.155 121.300 0.237 0.000 2.365 22 W HA 0.527 5.186 4.660 -0.002 0.000 0.316 22 W C 0.591 177.255 176.519 0.243 0.000 1.164 22 W CA 0.036 57.543 57.345 0.271 0.000 1.204 22 W CB 2.099 31.679 29.460 0.200 0.000 1.213 22 W HN 0.789 nan 8.180 nan 0.000 0.539 23 T N 0.257 115.149 114.554 0.563 0.000 2.893 23 T HA 0.591 4.940 4.350 -0.002 0.000 0.291 23 T C -0.569 174.467 174.700 0.560 0.000 1.028 23 T CA -1.328 61.045 62.100 0.455 0.000 0.995 23 T CB 1.570 70.652 68.868 0.357 0.000 1.051 23 T HN 0.333 nan 8.240 nan 0.000 0.470 24 R N 1.806 122.469 120.500 0.272 0.000 2.221 24 R HA 0.406 4.745 4.340 -0.002 0.000 0.327 24 R C -0.166 176.177 176.300 0.072 0.000 1.033 24 R CA -0.497 55.691 56.100 0.147 0.000 0.887 24 R CB 0.375 30.673 30.300 -0.003 0.000 1.057 24 R HN 0.678 nan 8.270 nan 0.000 0.455 25 H N 2.399 121.531 119.070 0.103 0.000 2.637 25 H HA 0.153 4.708 4.556 -0.002 0.000 0.363 25 H C -1.093 174.351 175.328 0.195 0.000 1.131 25 H CA -0.908 55.254 56.048 0.190 0.000 1.183 25 H CB 2.275 32.203 29.762 0.277 0.000 1.637 25 H HN 0.426 nan 8.280 nan 0.000 0.531 26 F N 2.873 122.952 119.950 0.215 0.000 2.420 26 F HA 0.343 4.869 4.527 -0.003 0.000 0.352 26 F C -0.575 175.353 175.800 0.213 0.000 1.108 26 F CA -0.443 57.659 58.000 0.171 0.000 1.162 26 F CB 0.273 39.342 39.000 0.115 0.000 1.118 26 F HN 0.437 nan 8.300 nan 0.000 0.510 27 C N 4.441 123.400 119.300 -0.570 0.000 2.779 27 C HA 0.988 5.447 4.460 -0.002 0.000 0.314 27 C C -0.162 174.609 174.990 -0.366 0.000 1.231 27 C CA -0.713 58.144 59.018 -0.268 0.000 1.652 27 C CB 0.784 28.451 27.740 -0.121 0.000 2.198 27 C HN 1.095 nan 8.230 nan 0.000 0.483 28 A N 1.056 123.850 122.820 -0.044 0.000 2.594 28 A HA 0.875 5.194 4.320 -0.002 0.000 0.295 28 A C -1.503 176.131 177.584 0.082 0.000 1.071 28 A CA -0.350 51.691 52.037 0.007 0.000 0.685 28 A CB 0.881 19.910 19.000 0.049 0.000 1.285 28 A HN 0.801 nan 8.150 nan 0.000 0.405 29 I N 1.508 122.098 120.570 0.032 0.000 2.410 29 I HA 0.583 4.752 4.170 -0.002 0.000 0.286 29 I C 0.205 176.330 176.117 0.014 0.000 1.009 29 I CA -0.305 61.016 61.300 0.034 0.000 1.111 29 I CB 1.716 39.712 38.000 -0.006 0.000 1.262 29 I HN 0.803 nan 8.210 nan 0.000 0.443 30 A N 4.317 127.159 122.820 0.037 0.000 2.371 30 A HA 0.730 5.049 4.320 -0.002 0.000 0.311 30 A C -0.240 177.365 177.584 0.034 0.000 1.068 30 A CA -0.304 51.751 52.037 0.030 0.000 0.744 30 A CB 1.175 20.199 19.000 0.040 0.000 1.239 30 A HN 0.820 nan 8.150 nan 0.000 0.435 31 D N 0.594 121.008 120.400 0.024 0.000 3.771 31 D HA -0.276 4.364 4.640 -0.002 0.000 0.145 31 D C 0.913 177.233 176.300 0.033 0.000 0.892 31 D CA 3.020 57.035 54.000 0.026 0.000 1.080 31 D CB -0.844 39.975 40.800 0.033 0.000 0.498 31 D HN 1.408 nan 8.370 nan 0.000 0.499 32 A N -0.239 122.609 122.820 0.046 0.000 2.701 32 A HA 0.600 4.919 4.320 -0.002 0.000 0.297 32 A C 0.230 177.864 177.584 0.083 0.000 1.197 32 A CA 0.885 52.957 52.037 0.059 0.000 0.963 32 A CB -0.120 18.914 19.000 0.057 0.000 1.175 32 A HN 0.580 nan 8.150 nan 0.000 0.531 33 K N 0.245 120.694 120.400 0.082 0.000 2.345 33 K HA 0.752 5.071 4.320 -0.002 0.000 0.255 33 K C -1.081 175.587 176.600 0.113 0.000 0.934 33 K CA -0.456 55.894 56.287 0.105 0.000 0.801 33 K CB 1.350 33.907 32.500 0.095 0.000 1.137 33 K HN 0.494 nan 8.250 nan 0.000 0.424 34 L N 2.887 124.194 121.223 0.142 0.000 2.298 34 L HA 0.536 4.875 4.340 -0.002 0.000 0.284 34 L C 0.102 177.101 176.870 0.214 0.000 1.013 34 L CA -0.584 54.347 54.840 0.152 0.000 0.824 34 L CB 1.639 43.767 42.059 0.116 0.000 1.221 34 L HN 0.943 nan 8.230 nan 0.000 0.418 35 S N 4.142 119.959 115.700 0.195 0.000 2.549 35 S HA 0.737 5.206 4.470 -0.002 0.000 0.297 35 S C -0.698 174.081 174.600 0.300 0.000 1.115 35 S CA -0.653 57.671 58.200 0.207 0.000 1.059 35 S CB 1.616 64.893 63.200 0.128 0.000 1.046 35 S HN 0.493 nan 8.310 nan 0.000 0.506 36 F N -0.068 119.966 119.950 0.141 0.000 2.569 36 F HA 0.792 5.317 4.527 -0.003 0.000 0.312 36 F C -0.112 175.826 175.800 0.231 0.000 1.109 36 F CA -0.935 57.175 58.000 0.183 0.000 0.919 36 F CB 1.120 40.231 39.000 0.185 0.000 1.211 36 F HN 0.742 nan 8.300 nan 0.000 0.446 37 S N 1.212 117.114 115.700 0.336 0.000 2.671 37 S HA 0.415 4.884 4.470 -0.002 0.000 0.272 37 S C -0.447 174.315 174.600 0.270 0.000 1.174 37 S CA -0.787 57.539 58.200 0.209 0.000 1.004 37 S CB 0.896 64.236 63.200 0.234 0.000 1.077 37 S HN 0.700 nan 8.310 nan 0.000 0.553 38 D N 0.768 121.237 120.400 0.114 0.000 2.377 38 D HA 0.150 4.789 4.640 -0.002 0.000 0.245 38 D C -0.350 175.873 176.300 -0.128 0.000 1.196 38 D CA -0.013 54.016 54.000 0.047 0.000 0.962 38 D CB 0.279 41.089 40.800 0.017 0.000 1.127 38 D HN 0.640 nan 8.370 nan 0.000 0.471 39 D N 1.113 121.365 120.400 -0.247 0.000 2.536 39 D HA -0.094 4.545 4.640 -0.002 0.000 0.260 39 D C 1.376 177.595 176.300 -0.135 0.000 1.270 39 D CA 0.076 53.889 54.000 -0.311 0.000 0.934 39 D CB -0.045 40.660 40.800 -0.159 0.000 1.129 39 D HN 0.376 nan 8.370 nan 0.000 0.533 40 I N 0.651 121.157 120.570 -0.107 0.000 3.334 40 I HA -0.025 4.144 4.170 -0.002 0.000 0.282 40 I C 1.045 177.154 176.117 -0.013 0.000 1.313 40 I CA 0.570 61.854 61.300 -0.027 0.000 1.396 40 I CB 0.053 38.064 38.000 0.018 0.000 1.054 40 I HN 0.218 nan 8.210 nan 0.000 0.495 41 E N 1.054 121.243 120.200 -0.018 0.000 2.276 41 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 41 E C 2.408 179.009 176.600 0.001 0.000 0.983 41 E CA 0.984 57.387 56.400 0.005 0.000 0.861 41 E CB 0.112 29.828 29.700 0.026 0.000 0.817 41 E HN 0.772 nan 8.360 nan 0.000 0.485 42 Q N 0.611 120.404 119.800 -0.012 0.000 2.432 42 Q HA 0.007 4.346 4.340 -0.002 0.000 0.205 42 Q C 1.152 177.147 176.000 -0.008 0.000 0.945 42 Q CA 0.843 56.641 55.803 -0.008 0.000 0.924 42 Q CB -0.308 28.422 28.738 -0.014 0.000 1.016 42 Q HN 0.039 nan 8.270 nan 0.000 0.503 43 T N 1.144 115.692 114.554 -0.010 0.000 3.364 43 T HA 0.629 4.978 4.350 -0.002 0.000 0.323 43 T C 0.189 174.886 174.700 -0.005 0.000 1.323 43 T CA 0.759 62.854 62.100 -0.009 0.000 1.073 43 T CB -0.597 68.263 68.868 -0.013 0.000 1.150 43 T HN 1.092 nan 8.240 nan 0.000 0.727 50 L N -0.501 120.715 121.223 -0.012 0.000 3.162 50 L HA 0.366 4.705 4.340 -0.002 0.000 0.673 50 L C 0.277 177.140 176.870 -0.011 0.000 1.045 50 L CA 0.966 55.799 54.840 -0.012 0.000 1.297 50 L CB -1.888 40.166 42.059 -0.010 0.000 1.732 50 L HN 1.113 nan 8.230 nan 0.000 0.855 51 G N 1.136 109.928 108.800 -0.013 0.000 2.660 51 G HA2 0.848 4.807 3.960 -0.002 0.000 0.294 51 G HA3 0.848 4.807 3.960 -0.002 0.000 0.294 51 G C -0.081 174.813 174.900 -0.010 0.000 1.369 51 G CA 0.230 45.324 45.100 -0.010 0.000 0.912 51 G HN 2.107 nan 8.290 nan 0.000 0.479 52 S N -0.439 115.257 115.700 -0.006 0.000 2.584 52 S HA 0.242 4.711 4.470 -0.002 0.000 0.273 52 S C 1.010 175.612 174.600 0.005 0.000 1.311 52 S CA -0.622 57.574 58.200 -0.007 0.000 1.034 52 S CB 1.031 64.222 63.200 -0.014 0.000 0.939 52 S HN 0.751 nan 8.310 nan 0.000 0.513 53 L N 4.219 125.445 121.223 0.006 0.000 2.629 53 L HA 0.471 4.810 4.340 -0.002 0.000 0.230 53 L C 0.025 176.931 176.870 0.060 0.000 1.151 53 L CA 0.130 54.991 54.840 0.036 0.000 0.924 53 L CB 0.181 42.240 42.059 0.000 0.000 1.137 53 L HN 0.737 nan 8.230 nan 0.000 0.457 54 C N -0.063 119.236 119.300 -0.001 0.000 2.945 54 C HA 0.350 4.809 4.460 -0.002 0.000 0.216 54 C C 1.783 176.681 174.990 -0.154 0.000 1.319 54 C CA 0.074 59.059 59.018 -0.055 0.000 1.036 54 C CB -0.476 27.255 27.740 -0.015 0.000 1.871 54 C HN 0.548 nan 8.230 nan 0.000 0.660 55 R N 0.480 120.844 120.500 -0.226 0.000 2.328 55 R HA 0.491 4.830 4.340 -0.002 0.000 0.207 55 R C 0.959 177.013 176.300 -0.411 0.000 1.056 55 R CA 1.390 57.346 56.100 -0.240 0.000 1.016 55 R CB -0.339 29.882 30.300 -0.132 0.000 0.872 55 R HN 1.143 nan 8.270 nan 0.000 0.471 56 G N -1.452 106.925 108.800 -0.704 0.000 2.632 56 G HA2 0.556 4.515 3.960 -0.002 0.000 0.292 56 G HA3 0.556 4.515 3.960 -0.002 0.000 0.292 56 G C -1.610 173.089 174.900 -0.336 0.000 1.465 56 G CA -0.507 44.230 45.100 -0.606 0.000 0.824 56 G HN 0.170 nan 8.290 nan 0.000 0.509 57 I N 0.725 121.304 120.570 0.014 0.000 2.607 57 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 57 I C -0.819 175.434 176.117 0.225 0.000 1.129 57 I CA -0.674 60.705 61.300 0.132 0.000 1.042 57 I CB 2.348 40.395 38.000 0.078 0.000 1.242 57 I HN 0.189 nan 8.210 nan 0.000 0.421 58 L N 4.788 126.170 121.223 0.266 0.000 2.329 58 L HA 0.433 4.772 4.340 -0.002 0.000 0.279 58 L C -0.457 176.569 176.870 0.261 0.000 1.014 58 L CA -0.624 54.391 54.840 0.292 0.000 0.814 58 L CB 1.718 43.912 42.059 0.225 0.000 1.257 58 L HN 0.475 nan 8.230 nan 0.000 0.424 59 D N 3.152 123.729 120.400 0.296 0.000 2.411 59 D HA 0.189 4.828 4.640 -0.002 0.000 0.225 59 D C 0.987 177.466 176.300 0.297 0.000 1.156 59 D CA -0.117 54.017 54.000 0.223 0.000 0.874 59 D CB 1.134 42.019 40.800 0.142 0.000 1.034 59 D HN 0.411 nan 8.370 nan 0.000 0.502 60 L N 3.166 124.533 121.223 0.240 0.000 2.187 60 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 60 L C 1.895 178.880 176.870 0.191 0.000 1.100 60 L CA 0.505 55.490 54.840 0.242 0.000 0.765 60 L CB -0.354 41.793 42.059 0.148 0.000 0.904 60 L HN 0.375 nan 8.230 nan 0.000 0.437 61 N N -0.092 118.684 118.700 0.128 0.000 2.192 61 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 61 N C 1.954 177.495 175.510 0.053 0.000 1.013 61 N CA 2.041 55.138 53.050 0.078 0.000 0.863 61 N CB -0.291 38.229 38.487 0.055 0.000 0.990 61 N HN 0.485 nan 8.380 nan 0.000 0.430 62 T N -3.045 111.533 114.554 0.039 0.000 3.065 62 T HA 0.076 4.425 4.350 -0.002 0.000 0.252 62 T C 0.648 175.235 174.700 -0.190 0.000 1.099 62 T CA 0.097 62.135 62.100 -0.103 0.000 1.063 62 T CB -0.059 68.686 68.868 -0.204 0.000 0.948 62 T HN 0.015 nan 8.240 nan 0.000 0.506 63 Y N 0.571 120.899 120.300 0.047 0.000 2.631 63 Y HA 0.628 5.176 4.550 -0.003 0.000 0.328 63 Y C 0.416 176.340 175.900 0.040 0.000 1.118 63 Y CA -1.328 56.801 58.100 0.048 0.000 1.206 63 Y CB 1.557 40.059 38.460 0.070 0.000 1.337 63 Y HN 0.071 nan 8.280 nan 0.000 0.515 64 N N -0.870 117.978 118.700 0.247 0.000 2.321 64 N HA 0.649 5.388 4.740 -0.002 0.000 0.290 64 N C -2.070 173.498 175.510 0.097 0.000 1.212 64 N CA -0.829 52.300 53.050 0.132 0.000 0.767 64 N CB 2.418 40.957 38.487 0.086 0.000 1.494 64 N HN 0.273 nan 8.380 nan 0.000 0.479 65 V N 0.153 120.075 119.914 0.014 0.000 2.357 65 V HA 0.653 4.772 4.120 -0.002 0.000 0.284 65 V C -0.289 175.694 176.094 -0.185 0.000 1.018 65 V CA -0.699 61.549 62.300 -0.087 0.000 0.841 65 V CB 0.951 32.637 31.823 -0.228 0.000 0.991 65 V HN 0.251 nan 8.190 nan 0.000 0.437 66 V N 3.659 123.505 119.914 -0.114 0.000 2.667 66 V HA 0.556 4.675 4.120 -0.002 0.000 0.308 66 V C 0.080 176.111 176.094 -0.104 0.000 1.048 66 V CA -0.853 61.394 62.300 -0.089 0.000 0.928 66 V CB 1.965 33.790 31.823 0.003 0.000 1.004 66 V HN 0.946 nan 8.190 nan 0.000 0.444 67 K N 1.661 122.054 120.400 -0.012 0.000 2.118 67 K HA 0.786 5.105 4.320 -0.002 0.000 0.254 67 K C -0.484 176.191 176.600 0.125 0.000 0.961 67 K CA -0.565 55.794 56.287 0.121 0.000 0.876 67 K CB 1.640 34.368 32.500 0.381 0.000 1.077 67 K HN 0.867 nan 8.250 nan 0.000 0.440 68 A N 4.999 127.891 122.820 0.120 0.000 2.394 68 A HA 0.341 4.660 4.320 -0.002 0.000 0.333 68 A C -2.167 175.465 177.584 0.081 0.000 1.397 68 A CA -1.642 50.438 52.037 0.073 0.000 0.884 68 A CB 0.596 19.614 19.000 0.031 0.000 1.147 68 A HN 0.589 nan 8.150 nan 0.000 0.505 69 P HA -0.263 nan 4.420 nan 0.000 0.213 69 P C 1.601 178.925 177.300 0.040 0.000 1.170 69 P CA 1.534 64.681 63.100 0.078 0.000 0.902 69 P CB 0.155 31.893 31.700 0.064 0.000 0.789 70 Q N 0.174 119.982 119.800 0.013 0.000 2.488 70 Q HA 0.052 4.391 4.340 -0.002 0.000 0.211 70 Q C 0.997 176.968 176.000 -0.048 0.000 0.967 70 Q CA 1.424 57.216 55.803 -0.017 0.000 0.926 70 Q CB -0.927 27.798 28.738 -0.021 0.000 0.992 70 Q HN 0.213 nan 8.270 nan 0.000 0.506 71 G N 0.927 109.704 108.800 -0.039 0.000 2.615 71 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 71 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 71 G C -1.164 173.692 174.900 -0.074 0.000 1.339 71 G CA -0.129 44.926 45.100 -0.075 0.000 0.884 71 G HN 0.403 nan 8.290 nan 0.000 0.559 72 K N -0.038 120.310 120.400 -0.086 0.000 2.572 72 K HA 0.366 4.685 4.320 -0.002 0.000 0.263 72 K C 0.110 176.657 176.600 -0.088 0.000 0.932 72 K CA -0.351 55.871 56.287 -0.109 0.000 0.838 72 K CB 0.912 33.333 32.500 -0.132 0.000 1.366 72 K HN 0.921 nan 8.250 nan 0.000 0.425 73 N N 2.388 120.957 118.700 -0.219 0.000 2.707 73 N HA -0.327 4.412 4.740 -0.002 0.000 0.253 73 N C 0.152 175.683 175.510 0.034 0.000 0.998 73 N CA 1.716 54.617 53.050 -0.249 0.000 0.751 73 N CB -1.085 36.859 38.487 -0.905 0.000 0.920 73 N HN 0.980 nan 8.380 nan 0.000 0.539 74 Q N -3.421 116.362 119.800 -0.028 0.000 2.416 74 Q HA -0.257 4.082 4.340 -0.002 0.000 0.235 74 Q C -0.072 175.861 176.000 -0.113 0.000 0.773 74 Q CA 2.128 57.908 55.803 -0.037 0.000 1.286 74 Q CB -1.480 27.266 28.738 0.013 0.000 1.556 74 Q HN 0.445 nan 8.270 nan 0.000 0.650 75 K N -0.116 120.181 120.400 -0.172 0.000 2.244 75 K HA 0.648 4.967 4.320 -0.002 0.000 0.260 75 K C 0.908 177.280 176.600 -0.380 0.000 0.951 75 K CA -0.181 55.857 56.287 -0.415 0.000 0.826 75 K CB 1.636 33.623 32.500 -0.855 0.000 1.108 75 K HN 0.243 nan 8.250 nan 0.000 0.433 76 S N 1.644 117.035 115.700 -0.515 0.000 2.387 76 S HA 0.048 4.517 4.470 -0.002 0.000 0.226 76 S C 0.058 174.208 174.600 -0.749 0.000 1.026 76 S CA 0.982 58.725 58.200 -0.762 0.000 0.972 76 S CB -0.031 62.417 63.200 -1.254 0.000 0.814 76 S HN 0.427 nan 8.310 nan 0.000 0.477 77 F N 1.042 120.943 119.950 -0.082 0.000 2.500 77 F HA 0.594 5.120 4.527 -0.001 0.000 0.349 77 F C -0.189 175.601 175.800 -0.016 0.000 1.127 77 F CA -1.278 56.720 58.000 -0.003 0.000 0.998 77 F CB 1.297 40.325 39.000 0.047 0.000 1.237 77 F HN -0.152 nan 8.300 nan 0.000 0.439 78 V N 2.526 122.538 119.914 0.163 0.000 3.007 78 V HA 0.868 4.987 4.120 -0.002 0.000 0.311 78 V C -1.395 174.815 176.094 0.193 0.000 1.120 78 V CA -1.117 61.234 62.300 0.085 0.000 0.980 78 V CB 2.244 34.048 31.823 -0.031 0.000 1.033 78 V HN 0.529 nan 8.190 nan 0.000 0.429 79 F N 2.553 122.534 119.950 0.052 0.000 2.593 79 F HA 0.913 5.441 4.527 0.001 0.000 0.320 79 F C -0.938 174.872 175.800 0.016 0.000 1.060 79 F CA -1.493 56.501 58.000 -0.011 0.000 0.940 79 F CB 1.643 40.590 39.000 -0.088 0.000 1.268 79 F HN 0.504 nan 8.300 nan 0.000 0.475 80 I N 2.799 123.417 120.570 0.079 0.000 2.498 80 I HA 0.277 4.447 4.170 -0.002 0.000 0.290 80 I C -1.365 174.791 176.117 0.067 0.000 1.032 80 I CA -0.916 60.377 61.300 -0.012 0.000 1.073 80 I CB 2.091 40.074 38.000 -0.028 0.000 1.251 80 I HN 0.446 nan 8.210 nan 0.000 0.426 81 L N 6.662 127.900 121.223 0.025 0.000 2.302 81 L HA 0.240 4.579 4.340 -0.002 0.000 0.285 81 L C 0.332 177.270 176.870 0.113 0.000 1.090 81 L CA -0.089 54.764 54.840 0.021 0.000 0.866 81 L CB 0.074 41.995 42.059 -0.230 0.000 1.244 81 L HN 0.532 nan 8.230 nan 0.000 0.435 82 E N 4.206 124.520 120.200 0.190 0.000 2.197 82 E HA 0.586 4.935 4.350 -0.002 0.000 0.281 82 E C -2.675 174.086 176.600 0.268 0.000 0.995 82 E CA -2.071 54.456 56.400 0.212 0.000 0.808 82 E CB 1.274 31.033 29.700 0.098 0.000 1.093 82 E HN 0.201 nan 8.360 nan 0.000 0.394 90 P HA 0.414 nan 4.420 nan 0.000 0.279 90 P C -0.942 176.314 177.300 -0.073 0.000 1.239 90 P CA -0.397 62.720 63.100 0.029 0.000 0.789 90 P CB 0.648 32.347 31.700 -0.000 0.000 0.933 91 V N 2.950 122.760 119.914 -0.174 0.000 2.394 91 V HA 0.244 4.363 4.120 -0.002 0.000 0.282 91 V C 0.316 176.108 176.094 -0.503 0.000 1.031 91 V CA -0.368 61.685 62.300 -0.412 0.000 0.881 91 V CB 0.878 32.368 31.823 -0.554 0.000 0.982 91 V HN 0.507 nan 8.190 nan 0.000 0.451 92 E N 4.568 124.442 120.200 -0.543 0.000 2.129 92 E HA 0.518 4.867 4.350 -0.002 0.000 0.268 92 E C -1.334 174.970 176.600 -0.493 0.000 0.900 92 E CA -0.248 55.912 56.400 -0.401 0.000 0.755 92 E CB 1.624 31.218 29.700 -0.177 0.000 1.117 92 E HN 0.531 nan 8.360 nan 0.000 0.410 93 F N 1.543 121.213 119.950 -0.467 0.000 2.483 93 F HA 0.756 5.283 4.527 0.001 0.000 0.329 93 F C 0.418 175.906 175.800 -0.521 0.000 1.064 93 F CA -0.759 56.870 58.000 -0.620 0.000 0.986 93 F CB 1.728 39.889 39.000 -1.398 0.000 1.218 93 F HN 0.423 nan 8.300 nan 0.000 0.484 94 A N 0.735 123.471 122.820 -0.140 0.000 2.594 94 A HA 0.735 5.054 4.320 -0.002 0.000 0.295 94 A C -0.741 176.882 177.584 0.064 0.000 1.071 94 A CA -0.493 51.429 52.037 -0.191 0.000 0.685 94 A CB 1.585 20.137 19.000 -0.746 0.000 1.285 94 A HN 0.767 nan 8.150 nan 0.000 0.405 95 T N -2.070 112.582 114.554 0.163 0.000 2.907 95 T HA 0.542 4.891 4.350 -0.002 0.000 0.290 95 T C -0.245 174.652 174.700 0.329 0.000 1.066 95 T CA -0.186 62.073 62.100 0.264 0.000 1.012 95 T CB 1.601 70.602 68.868 0.223 0.000 1.184 95 T HN 0.419 nan 8.240 nan 0.000 0.522 96 D N 0.574 121.167 120.400 0.321 0.000 2.106 96 D HA 0.073 4.712 4.640 -0.002 0.000 0.203 96 D C 0.345 176.814 176.300 0.280 0.000 0.977 96 D CA 1.077 55.261 54.000 0.306 0.000 0.844 96 D CB 0.243 41.194 40.800 0.253 0.000 1.002 96 D HN 0.449 nan 8.370 nan 0.000 0.461 97 K N 0.632 121.103 120.400 0.118 0.000 2.110 97 K HA 0.174 4.493 4.320 -0.002 0.000 0.263 97 K C 0.797 177.150 176.600 -0.412 0.000 0.975 97 K CA -0.348 55.897 56.287 -0.069 0.000 0.895 97 K CB 2.992 35.473 32.500 -0.031 0.000 1.060 97 K HN -0.222 nan 8.250 nan 0.000 0.448 98 V N 2.932 122.305 119.914 -0.901 0.000 2.407 98 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 98 V C 1.762 177.647 176.094 -0.349 0.000 1.055 98 V CA 2.006 63.655 62.300 -1.084 0.000 1.049 98 V CB -0.409 30.840 31.823 -0.957 0.000 0.662 98 V HN 0.888 nan 8.190 nan 0.000 0.455 99 E N 0.054 120.124 120.200 -0.217 0.000 2.085 99 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 99 E C 1.936 178.568 176.600 0.054 0.000 0.994 99 E CA 1.954 58.299 56.400 -0.091 0.000 0.801 99 E CB -0.558 29.073 29.700 -0.115 0.000 0.743 99 E HN 0.803 nan 8.360 nan 0.000 0.453 100 E N 1.018 121.253 120.200 0.059 0.000 2.038 100 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 100 E C 2.174 178.961 176.600 0.310 0.000 1.000 100 E CA 1.087 57.603 56.400 0.193 0.000 0.803 100 E CB -0.288 29.545 29.700 0.221 0.000 0.750 100 E HN 0.106 nan 8.360 nan 0.000 0.448 101 L N 0.762 122.124 121.223 0.231 0.000 2.103 101 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 101 L C 1.978 179.015 176.870 0.279 0.000 1.080 101 L CA 1.700 56.711 54.840 0.285 0.000 0.764 101 L CB -0.623 41.583 42.059 0.244 0.000 0.890 101 L HN 0.136 nan 8.230 nan 0.000 0.435 102 F N 0.399 120.396 119.950 0.078 0.000 2.084 102 F HA -0.176 4.350 4.527 -0.002 0.000 0.296 102 F C 2.438 178.245 175.800 0.012 0.000 1.111 102 F CA 1.899 59.916 58.000 0.029 0.000 1.224 102 F CB -0.250 38.725 39.000 -0.043 0.000 0.991 102 F HN 0.164 nan 8.300 nan 0.000 0.471 103 E N -0.958 119.395 120.200 0.254 0.000 2.219 103 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 103 E C 1.782 178.270 176.600 -0.187 0.000 0.998 103 E CA 1.749 58.154 56.400 0.008 0.000 0.818 103 E CB -0.279 29.371 29.700 -0.083 0.000 0.741 103 E HN 0.598 nan 8.360 nan 0.000 0.477 104 W N -0.668 120.532 121.300 -0.167 0.000 2.580 104 W HA 0.095 4.757 4.660 0.003 0.000 0.287 104 W C 1.950 178.215 176.519 -0.422 0.000 1.175 104 W CA -0.177 56.958 57.345 -0.351 0.000 1.409 104 W CB -0.635 28.507 29.460 -0.530 0.000 1.101 104 W HN -0.002 nan 8.180 nan 0.000 0.558 105 F N 1.304 121.062 119.950 -0.319 0.000 2.120 105 F HA -0.381 4.144 4.527 -0.004 0.000 0.300 105 F C 2.486 178.104 175.800 -0.302 0.000 1.095 105 F CA 1.475 59.273 58.000 -0.337 0.000 1.249 105 F CB -0.037 38.815 39.000 -0.246 0.000 0.995 105 F HN -0.165 nan 8.300 nan 0.000 0.480 106 Q N 0.402 120.152 119.800 -0.084 0.000 1.990 106 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 106 Q C 2.449 178.386 176.000 -0.106 0.000 0.980 106 Q CA 1.895 57.580 55.803 -0.196 0.000 0.832 106 Q CB -0.894 27.598 28.738 -0.409 0.000 0.897 106 Q HN 0.361 nan 8.270 nan 0.000 0.427 107 S N 1.017 116.630 115.700 -0.145 0.000 2.365 107 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 107 S C 2.080 176.635 174.600 -0.075 0.000 1.039 107 S CA 1.291 59.409 58.200 -0.137 0.000 1.033 107 S CB -0.355 62.702 63.200 -0.238 0.000 0.887 107 S HN 0.318 nan 8.310 nan 0.000 0.447 108 I N 0.581 121.115 120.570 -0.061 0.000 2.252 108 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 108 I C 2.739 178.856 176.117 -0.000 0.000 1.102 108 I CA 1.120 62.404 61.300 -0.028 0.000 1.385 108 I CB -0.249 37.710 38.000 -0.068 0.000 1.064 108 I HN 0.159 nan 8.210 nan 0.000 0.414 109 R N 0.997 121.511 120.500 0.024 0.000 2.119 109 R HA -0.094 4.245 4.340 -0.002 0.000 0.222 109 R C 2.092 178.413 176.300 0.035 0.000 1.088 109 R CA 1.223 57.361 56.100 0.063 0.000 0.984 109 R CB -0.133 30.275 30.300 0.180 0.000 0.884 109 R HN 0.375 nan 8.270 nan 0.000 0.447 110 E N 0.411 120.615 120.200 0.005 0.000 2.482 110 E HA -0.043 4.306 4.350 -0.002 0.000 0.200 110 E C 1.216 177.815 176.600 -0.003 0.000 1.147 110 E CA 0.728 57.122 56.400 -0.010 0.000 0.912 110 E CB -0.489 29.190 29.700 -0.035 0.000 0.938 110 E HN 0.460 nan 8.360 nan 0.000 0.519 111 I N -1.742 118.835 120.570 0.010 0.000 4.922 111 I HA -0.016 4.153 4.170 -0.002 0.000 0.331 111 I C 2.479 178.616 176.117 0.034 0.000 1.260 111 I CA 1.147 62.458 61.300 0.018 0.000 1.366 111 I CB 1.175 39.185 38.000 0.018 0.000 1.386 111 I HN 0.393 nan 8.210 nan 0.000 0.483 112 T N -1.818 112.760 114.554 0.041 0.000 3.004 112 T HA 0.147 4.497 4.350 -0.002 0.000 0.243 112 T C 0.322 175.048 174.700 0.043 0.000 1.020 112 T CA 0.841 62.971 62.100 0.051 0.000 1.145 112 T CB 0.105 69.011 68.868 0.065 0.000 0.876 112 T HN 0.376 nan 8.240 nan 0.000 0.449 113 W N 0.000 121.326 121.300 0.044 0.000 2.388 113 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 113 W CA 0.000 57.371 57.345 0.044 0.000 1.226 113 W CB 0.000 29.489 29.460 0.048 0.000 1.126 113 W HN 0.000 nan 8.180 nan 0.000 0.535