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 3ob9_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSSASEGMKF KFHSGEKVLC FEPDPTKARV LYDAKIVDVI VGKDEKGRKI DATA SEQUENCE PEYLIHFNGW NRSWDRWAAE DHVLRDTDEN RRLQRKLARK AVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.886 174.900 -0.023 0.000 0.946 0 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 1 S N 0.477 116.159 115.700 -0.030 0.000 2.565 1 S HA 0.806 5.277 4.470 0.002 0.000 0.274 1 S C 0.850 175.453 174.600 0.004 0.000 1.309 1 S CA 0.259 58.448 58.200 -0.018 0.000 1.043 1 S CB 0.664 63.846 63.200 -0.029 0.000 0.939 1 S HN 1.781 nan 8.310 nan 0.000 0.504 2 S N 0.713 116.420 115.700 0.012 0.000 2.681 2 S HA 0.865 5.336 4.470 0.002 0.000 0.299 2 S C -0.111 174.516 174.600 0.045 0.000 1.113 2 S CA -0.256 57.963 58.200 0.032 0.000 1.013 2 S CB 1.287 64.500 63.200 0.022 0.000 1.076 2 S HN 1.503 nan 8.310 nan 0.000 0.534 3 A N 1.768 124.633 122.820 0.075 0.000 2.309 3 A HA 0.649 4.970 4.320 0.002 0.000 0.298 3 A C 0.658 178.265 177.584 0.038 0.000 1.165 3 A CA -0.512 51.572 52.037 0.079 0.000 0.821 3 A CB -0.056 19.051 19.000 0.179 0.000 1.102 3 A HN 1.385 nan 8.150 nan 0.000 0.500 4 S N 1.364 117.068 115.700 0.007 0.000 2.579 4 S HA 0.123 4.594 4.470 0.002 0.000 0.275 4 S C 0.959 175.560 174.600 0.001 0.000 1.345 4 S CA 0.482 58.681 58.200 -0.002 0.000 1.031 4 S CB 0.866 64.054 63.200 -0.019 0.000 0.892 4 S HN 0.818 nan 8.310 nan 0.000 0.529 5 E N 2.479 122.681 120.200 0.003 0.000 2.114 5 E HA -0.135 4.216 4.350 0.002 0.000 0.199 5 E C 1.843 178.441 176.600 -0.002 0.000 1.008 5 E CA 2.144 58.547 56.400 0.006 0.000 0.810 5 E CB -1.061 28.641 29.700 0.003 0.000 0.739 5 E HN 0.885 nan 8.360 nan 0.000 0.456 6 G N -0.001 108.788 108.800 -0.018 0.000 2.777 6 G HA2 0.048 4.009 3.960 0.002 0.000 0.211 6 G HA3 0.048 4.009 3.960 0.002 0.000 0.211 6 G C 0.756 175.622 174.900 -0.055 0.000 1.149 6 G CA 0.319 45.401 45.100 -0.029 0.000 0.785 6 G HN 0.382 nan 8.290 nan 0.000 0.536 7 M N 0.086 119.635 119.600 -0.085 0.000 2.242 7 M HA 0.545 5.027 4.480 0.002 0.000 0.344 7 M C -0.625 175.559 176.300 -0.194 0.000 1.140 7 M CA 0.052 55.245 55.300 -0.177 0.000 1.160 7 M CB 1.161 33.596 32.600 -0.275 0.000 1.491 7 M HN -0.318 nan 8.290 nan 0.000 0.459 8 K N 2.411 122.657 120.400 -0.256 0.000 2.395 8 K HA 0.617 4.938 4.320 0.002 0.000 0.247 8 K C -1.664 174.744 176.600 -0.319 0.000 0.973 8 K CA -0.441 55.754 56.287 -0.153 0.000 0.828 8 K CB 2.207 34.681 32.500 -0.043 0.000 1.272 8 K HN 0.708 nan 8.250 nan 0.000 0.439 9 F N 1.134 121.116 119.950 0.054 0.000 2.444 9 F HA 0.342 4.871 4.527 0.002 0.000 0.342 9 F C 1.616 177.452 175.800 0.061 0.000 1.121 9 F CA -0.701 57.380 58.000 0.134 0.000 0.997 9 F CB 1.849 40.965 39.000 0.194 0.000 1.130 9 F HN 0.485 nan 8.300 nan 0.000 0.454 10 K N 2.480 122.931 120.400 0.085 0.000 2.283 10 K HA 0.049 4.370 4.320 0.002 0.000 0.202 10 K C -0.492 175.695 176.600 -0.688 0.000 1.048 10 K CA 1.141 57.156 56.287 -0.454 0.000 0.948 10 K CB 0.240 32.233 32.500 -0.844 0.000 0.742 10 K HN 0.487 nan 8.250 nan 0.000 0.458 11 F N -0.325 119.761 119.950 0.226 0.000 2.631 11 F HA 0.346 4.874 4.527 0.002 0.000 0.328 11 F C 0.247 176.238 175.800 0.318 0.000 1.067 11 F CA -1.332 56.747 58.000 0.131 0.000 0.969 11 F CB 1.270 40.113 39.000 -0.262 0.000 1.332 11 F HN -0.013 nan 8.300 nan 0.000 0.490 12 H N -1.885 117.358 119.070 0.288 0.000 2.894 12 H HA 0.526 5.083 4.556 0.002 0.000 0.368 12 H C -1.179 174.228 175.328 0.132 0.000 1.181 12 H CA -1.301 54.853 56.048 0.176 0.000 1.146 12 H CB 1.003 30.823 29.762 0.097 0.000 1.839 12 H HN 0.464 nan 8.280 nan 0.000 0.557 13 S N -0.183 115.563 115.700 0.076 0.000 2.546 13 S HA 0.314 4.786 4.470 0.002 0.000 0.290 13 S C 1.379 175.908 174.600 -0.118 0.000 1.290 13 S CA 0.995 59.185 58.200 -0.018 0.000 1.069 13 S CB 0.167 63.383 63.200 0.026 0.000 0.846 13 S HN 1.067 nan 8.310 nan 0.000 0.495 14 G N 2.174 110.885 108.800 -0.149 0.000 2.213 14 G HA2 -0.241 3.720 3.960 0.002 0.000 0.236 14 G HA3 -0.241 3.720 3.960 0.002 0.000 0.236 14 G C -0.080 174.693 174.900 -0.211 0.000 0.991 14 G CA 0.120 45.137 45.100 -0.138 0.000 0.629 14 G HN 0.703 nan 8.290 nan 0.000 0.517 15 E N 1.643 121.607 120.200 -0.392 0.000 2.324 15 E HA 0.511 4.862 4.350 0.002 0.000 0.271 15 E C 0.825 177.311 176.600 -0.190 0.000 1.028 15 E CA 0.325 56.525 56.400 -0.334 0.000 0.890 15 E CB 0.257 29.706 29.700 -0.418 0.000 1.004 15 E HN 0.624 nan 8.360 nan 0.000 0.431 16 K N 2.814 123.147 120.400 -0.111 0.000 2.412 16 K HA 0.320 4.642 4.320 0.002 0.000 0.281 16 K C -0.207 176.323 176.600 -0.117 0.000 1.027 16 K CA 0.195 56.424 56.287 -0.096 0.000 0.989 16 K CB 0.298 32.769 32.500 -0.048 0.000 0.935 16 K HN 0.450 nan 8.250 nan 0.000 0.475 17 V N -1.473 118.335 119.914 -0.176 0.000 3.182 17 V HA 0.782 4.903 4.120 0.002 0.000 0.308 17 V C -0.653 175.313 176.094 -0.214 0.000 1.240 17 V CA -1.298 60.859 62.300 -0.239 0.000 1.063 17 V CB 1.809 33.339 31.823 -0.488 0.000 1.076 17 V HN 0.659 nan 8.190 nan 0.000 0.446 18 L N 1.465 122.549 121.223 -0.231 0.000 2.325 18 L HA 0.694 5.035 4.340 0.002 0.000 0.281 18 L C -0.665 176.040 176.870 -0.275 0.000 1.004 18 L CA -0.263 54.447 54.840 -0.216 0.000 0.823 18 L CB 1.556 43.491 42.059 -0.207 0.000 1.236 18 L HN 0.904 nan 8.230 nan 0.000 0.415 19 C N 4.036 123.222 119.300 -0.190 0.000 2.369 19 C HA 0.541 5.002 4.460 0.002 0.000 0.322 19 C C 0.175 175.198 174.990 0.056 0.000 1.258 19 C CA -0.856 58.102 59.018 -0.101 0.000 1.487 19 C CB 0.141 27.797 27.740 -0.139 0.000 2.165 19 C HN 0.625 nan 8.230 nan 0.000 0.483 20 F N 3.262 123.276 119.950 0.107 0.000 2.602 20 F HA 0.159 4.688 4.527 0.004 0.000 0.367 20 F C 1.063 176.951 175.800 0.145 0.000 1.126 20 F CA 0.480 58.524 58.000 0.074 0.000 1.321 20 F CB 0.591 39.602 39.000 0.017 0.000 1.094 20 F HN 0.684 nan 8.300 nan 0.000 0.594 21 E N 5.938 126.319 120.200 0.303 0.000 2.694 21 E HA -0.070 4.281 4.350 0.002 0.000 0.250 21 E C -1.862 174.801 176.600 0.106 0.000 0.963 21 E CA -0.813 55.723 56.400 0.227 0.000 0.949 21 E CB 0.564 30.334 29.700 0.116 0.000 0.911 21 E HN 0.189 nan 8.360 nan 0.000 0.500 22 P HA 0.084 nan 4.420 nan 0.000 0.251 22 P C -0.566 176.725 177.300 -0.015 0.000 1.223 22 P CA 0.081 63.192 63.100 0.018 0.000 0.796 22 P CB 0.340 32.082 31.700 0.071 0.000 1.068 23 D N 1.688 122.069 120.400 -0.032 0.000 2.313 23 D HA 0.124 4.765 4.640 0.002 0.000 0.239 23 D C -1.531 174.758 176.300 -0.017 0.000 1.142 23 D CA -2.338 51.651 54.000 -0.018 0.000 0.847 23 D CB 1.497 42.283 40.800 -0.023 0.000 1.082 23 D HN 0.020 nan 8.370 nan 0.000 0.480 24 P HA -0.017 nan 4.420 nan 0.000 0.245 24 P C 0.878 178.169 177.300 -0.015 0.000 1.206 24 P CA 0.520 63.605 63.100 -0.024 0.000 0.781 24 P CB 0.045 31.730 31.700 -0.024 0.000 0.994 25 T N -4.139 110.413 114.554 -0.005 0.000 3.129 25 T HA 0.132 4.484 4.350 0.002 0.000 0.251 25 T C 0.785 175.485 174.700 0.000 0.000 1.117 25 T CA 0.064 62.164 62.100 0.001 0.000 1.034 25 T CB -0.200 68.674 68.868 0.010 0.000 0.968 25 T HN -0.138 nan 8.240 nan 0.000 0.526 26 K N 1.393 121.790 120.400 -0.005 0.000 2.208 26 K HA 0.766 5.087 4.320 0.002 0.000 0.247 26 K C -0.155 176.439 176.600 -0.011 0.000 0.953 26 K CA -0.843 55.442 56.287 -0.004 0.000 0.837 26 K CB 1.744 34.241 32.500 -0.005 0.000 1.131 26 K HN 0.220 nan 8.250 nan 0.000 0.431 27 A N 1.808 124.622 122.820 -0.011 0.000 2.511 27 A HA 0.061 4.383 4.320 0.002 0.000 0.242 27 A C 0.409 177.980 177.584 -0.020 0.000 1.069 27 A CA 0.002 52.029 52.037 -0.017 0.000 0.763 27 A CB -0.038 18.951 19.000 -0.019 0.000 1.001 27 A HN 0.659 nan 8.150 nan 0.000 0.498 28 R N 1.937 122.431 120.500 -0.011 0.000 2.402 28 R HA 0.306 4.648 4.340 0.002 0.000 0.331 28 R C -0.294 176.021 176.300 0.025 0.000 1.040 28 R CA 0.224 56.339 56.100 0.025 0.000 0.980 28 R CB -0.478 29.832 30.300 0.017 0.000 0.967 28 R HN 0.712 nan 8.270 nan 0.000 0.440 29 V N 2.133 122.026 119.914 -0.035 0.000 3.074 29 V HA 0.609 4.730 4.120 0.002 0.000 0.314 29 V C -0.642 175.311 176.094 -0.234 0.000 1.117 29 V CA -1.256 60.938 62.300 -0.177 0.000 1.014 29 V CB 2.079 33.677 31.823 -0.374 0.000 1.057 29 V HN 0.558 nan 8.190 nan 0.000 0.438 30 L N 2.015 123.040 121.223 -0.330 0.000 2.322 30 L HA 0.589 4.930 4.340 0.002 0.000 0.281 30 L C -1.215 175.447 176.870 -0.345 0.000 1.014 30 L CA -0.371 54.252 54.840 -0.361 0.000 0.815 30 L CB 1.569 43.394 42.059 -0.390 0.000 1.247 30 L HN 0.673 nan 8.230 nan 0.000 0.421 31 Y N 0.947 121.206 120.300 -0.069 0.000 2.360 31 Y HA 0.240 4.791 4.550 0.001 0.000 0.337 31 Y C 0.151 176.025 175.900 -0.043 0.000 1.039 31 Y CA -1.096 56.999 58.100 -0.008 0.000 1.109 31 Y CB 1.185 39.706 38.460 0.102 0.000 1.201 31 Y HN 0.495 nan 8.280 nan 0.000 0.458 32 D N 2.316 122.793 120.400 0.128 0.000 2.458 32 D HA 0.361 5.002 4.640 0.002 0.000 0.243 32 D C -0.237 176.064 176.300 0.001 0.000 1.146 32 D CA 0.535 54.554 54.000 0.032 0.000 0.877 32 D CB 0.990 41.814 40.800 0.040 0.000 1.176 32 D HN 0.677 nan 8.370 nan 0.000 0.461 33 A N 2.138 124.891 122.820 -0.113 0.000 2.567 33 A HA 0.715 5.036 4.320 0.002 0.000 0.289 33 A C -0.885 176.577 177.584 -0.204 0.000 1.177 33 A CA -0.791 51.103 52.037 -0.239 0.000 0.694 33 A CB 1.986 20.707 19.000 -0.465 0.000 1.292 33 A HN 0.400 nan 8.150 nan 0.000 0.425 34 K N 0.357 120.625 120.400 -0.221 0.000 2.501 34 K HA 0.575 4.896 4.320 0.002 0.000 0.252 34 K C -1.793 174.679 176.600 -0.213 0.000 0.934 34 K CA -0.634 55.552 56.287 -0.168 0.000 0.797 34 K CB 1.474 33.941 32.500 -0.054 0.000 1.270 34 K HN 0.540 nan 8.250 nan 0.000 0.431 35 I N 4.068 124.502 120.570 -0.228 0.000 2.533 35 I HA -0.038 4.133 4.170 0.002 0.000 0.284 35 I C 0.876 176.916 176.117 -0.127 0.000 1.109 35 I CA 0.339 61.530 61.300 -0.181 0.000 1.412 35 I CB 1.416 39.335 38.000 -0.135 0.000 1.396 35 I HN 0.508 nan 8.210 nan 0.000 0.543 36 V N 4.343 124.177 119.914 -0.133 0.000 3.085 36 V HA 0.186 4.308 4.120 0.002 0.000 0.245 36 V C 0.163 176.202 176.094 -0.092 0.000 1.114 36 V CA 0.899 63.124 62.300 -0.124 0.000 1.108 36 V CB 0.045 31.773 31.823 -0.158 0.000 0.798 36 V HN 0.793 nan 8.190 nan 0.000 0.471 37 D N -1.779 118.563 120.400 -0.097 0.000 2.609 37 D HA 0.454 5.096 4.640 0.002 0.000 0.239 37 D C -1.690 174.660 176.300 0.083 0.000 1.229 37 D CA -0.141 53.854 54.000 -0.009 0.000 0.808 37 D CB 2.750 43.556 40.800 0.011 0.000 1.448 37 D HN -0.103 nan 8.370 nan 0.000 0.433 38 V N 3.087 123.074 119.914 0.120 0.000 2.623 38 V HA 0.752 4.873 4.120 0.002 0.000 0.304 38 V C -0.775 175.350 176.094 0.051 0.000 1.054 38 V CA -0.450 61.900 62.300 0.083 0.000 0.882 38 V CB 1.200 33.033 31.823 0.018 0.000 1.002 38 V HN 0.600 nan 8.190 nan 0.000 0.424 39 I N 4.213 124.844 120.570 0.102 0.000 3.322 39 I HA 0.796 4.968 4.170 0.002 0.000 0.313 39 I C -1.212 174.964 176.117 0.098 0.000 1.129 39 I CA -1.140 60.195 61.300 0.059 0.000 0.963 39 I CB 2.395 40.392 38.000 -0.004 0.000 1.273 39 I HN 0.311 nan 8.210 nan 0.000 0.473 40 V N 2.310 122.271 119.914 0.078 0.000 2.364 40 V HA 0.668 4.789 4.120 0.002 0.000 0.272 40 V C 0.728 176.802 176.094 -0.033 0.000 1.036 40 V CA 0.141 62.482 62.300 0.068 0.000 0.880 40 V CB 0.239 32.110 31.823 0.079 0.000 0.991 40 V HN 0.962 nan 8.190 nan 0.000 0.460 41 G N 4.556 113.324 108.800 -0.053 0.000 2.753 41 G HA2 0.633 4.594 3.960 0.002 0.000 0.285 41 G HA3 0.633 4.594 3.960 0.002 0.000 0.285 41 G C -0.847 174.018 174.900 -0.060 0.000 1.344 41 G CA -0.686 44.362 45.100 -0.087 0.000 1.050 41 G HN 0.455 nan 8.290 nan 0.000 0.532 42 K N 0.821 121.186 120.400 -0.059 0.000 2.324 42 K HA 0.306 4.627 4.320 0.002 0.000 0.253 42 K C -0.716 175.867 176.600 -0.028 0.000 0.932 42 K CA -0.604 55.659 56.287 -0.041 0.000 0.799 42 K CB 2.255 34.730 32.500 -0.042 0.000 1.154 42 K HN 0.767 nan 8.250 nan 0.000 0.425 43 D N 0.836 121.223 120.400 -0.021 0.000 2.440 43 D HA 0.016 4.657 4.640 0.002 0.000 0.269 43 D C 0.707 177.003 176.300 -0.006 0.000 1.249 43 D CA -0.057 53.937 54.000 -0.010 0.000 1.055 43 D CB 0.561 41.355 40.800 -0.010 0.000 1.104 43 D HN 0.228 nan 8.370 nan 0.000 0.561 44 E N -0.728 119.473 120.200 0.002 0.000 2.265 44 E HA -0.110 4.241 4.350 0.002 0.000 0.196 44 E C 1.140 177.739 176.600 -0.002 0.000 0.996 44 E CA 0.899 57.301 56.400 0.003 0.000 0.832 44 E CB -0.147 29.559 29.700 0.010 0.000 0.756 44 E HN 0.450 nan 8.360 nan 0.000 0.491 45 K N -0.616 119.781 120.400 -0.005 0.000 2.358 45 K HA 0.182 4.503 4.320 0.002 0.000 0.197 45 K C 0.887 177.480 176.600 -0.011 0.000 1.025 45 K CA 0.495 56.778 56.287 -0.007 0.000 1.104 45 K CB 1.039 33.535 32.500 -0.007 0.000 0.855 45 K HN 0.180 nan 8.250 nan 0.000 0.531 46 G N 2.465 111.257 108.800 -0.013 0.000 2.137 46 G HA2 -0.291 3.670 3.960 0.002 0.000 0.237 46 G HA3 -0.291 3.670 3.960 0.002 0.000 0.237 46 G C -0.270 174.618 174.900 -0.020 0.000 1.002 46 G CA -0.132 44.957 45.100 -0.018 0.000 0.702 46 G HN 0.286 nan 8.290 nan 0.000 0.515 47 R N 0.292 120.780 120.500 -0.021 0.000 2.349 47 R HA 0.444 4.785 4.340 0.002 0.000 0.299 47 R C 0.458 176.740 176.300 -0.031 0.000 1.027 47 R CA -0.692 55.394 56.100 -0.024 0.000 0.958 47 R CB 1.058 31.345 30.300 -0.022 0.000 1.047 47 R HN 0.210 nan 8.270 nan 0.000 0.468 48 K N 3.458 123.837 120.400 -0.035 0.000 2.484 48 K HA 0.090 4.412 4.320 0.002 0.000 0.280 48 K C 0.200 176.765 176.600 -0.058 0.000 1.013 48 K CA 0.558 56.819 56.287 -0.043 0.000 1.029 48 K CB 0.179 32.655 32.500 -0.040 0.000 0.902 48 K HN 0.514 nan 8.250 nan 0.000 0.481 49 I N -0.523 120.010 120.570 -0.061 0.000 2.894 49 I HA 0.433 4.604 4.170 0.002 0.000 0.302 49 I C -2.871 173.196 176.117 -0.082 0.000 1.188 49 I CA -3.414 57.841 61.300 -0.075 0.000 1.014 49 I CB 2.343 40.318 38.000 -0.041 0.000 1.242 49 I HN 0.253 nan 8.210 nan 0.000 0.430 50 P HA 0.236 nan 4.420 nan 0.000 0.267 50 P C -1.113 176.117 177.300 -0.118 0.000 1.209 50 P CA 0.311 63.339 63.100 -0.119 0.000 0.763 50 P CB 0.524 32.165 31.700 -0.099 0.000 0.816 51 E N 2.048 122.149 120.200 -0.164 0.000 2.277 51 E HA 0.472 4.823 4.350 0.002 0.000 0.266 51 E C -1.086 175.469 176.600 -0.074 0.000 0.901 51 E CA -0.651 55.742 56.400 -0.012 0.000 0.782 51 E CB 1.452 31.222 29.700 0.115 0.000 1.228 51 E HN 0.364 nan 8.360 nan 0.000 0.424 52 Y N 0.752 121.311 120.300 0.432 0.000 2.406 52 Y HA 0.292 4.843 4.550 0.002 0.000 0.340 52 Y C -0.644 175.196 175.900 -0.099 0.000 0.975 52 Y CA -1.002 57.227 58.100 0.215 0.000 1.056 52 Y CB 1.345 39.858 38.460 0.090 0.000 1.210 52 Y HN 0.328 nan 8.280 nan 0.000 0.448 53 L N 5.406 126.353 121.223 -0.461 0.000 2.278 53 L HA 0.438 4.779 4.340 0.002 0.000 0.287 53 L C -1.028 175.582 176.870 -0.434 0.000 1.072 53 L CA -0.221 54.056 54.840 -0.940 0.000 0.819 53 L CB -0.204 41.057 42.059 -1.330 0.000 1.176 53 L HN 0.397 nan 8.230 nan 0.000 0.435 54 I N 4.911 125.251 120.570 -0.384 0.000 2.359 54 I HA 0.235 4.407 4.170 0.002 0.000 0.294 54 I C -0.333 175.538 176.117 -0.410 0.000 0.987 54 I CA -0.545 60.499 61.300 -0.426 0.000 1.225 54 I CB 1.082 38.744 38.000 -0.563 0.000 1.366 54 I HN 0.657 nan 8.210 nan 0.000 0.466 55 H N 6.172 124.973 119.070 -0.448 0.000 2.476 55 H HA 0.497 5.054 4.556 0.002 0.000 0.328 55 H C -1.417 173.691 175.328 -0.367 0.000 1.073 55 H CA -0.393 55.487 56.048 -0.279 0.000 1.229 55 H CB 0.866 30.548 29.762 -0.134 0.000 1.432 55 H HN 0.287 nan 8.280 nan 0.000 0.477 56 F N 3.474 123.043 119.950 -0.636 0.000 2.404 56 F HA 0.223 4.751 4.527 0.002 0.000 0.358 56 F C 0.871 176.375 175.800 -0.493 0.000 1.120 56 F CA -0.589 57.093 58.000 -0.530 0.000 1.144 56 F CB 0.429 38.989 39.000 -0.733 0.000 1.133 56 F HN 0.577 nan 8.300 nan 0.000 0.495 57 N N 2.143 120.797 118.700 -0.077 0.000 2.357 57 N HA 0.169 4.910 4.740 0.002 0.000 0.257 57 N C 1.062 176.689 175.510 0.194 0.000 1.250 57 N CA 0.850 53.938 53.050 0.063 0.000 0.862 57 N CB 0.398 38.940 38.487 0.092 0.000 1.066 57 N HN 1.017 nan 8.380 nan 0.000 0.468 58 G N 1.239 110.126 108.800 0.145 0.000 2.179 58 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 58 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 58 G C -0.644 174.222 174.900 -0.056 0.000 0.977 58 G CA -0.219 44.913 45.100 0.053 0.000 0.641 58 G HN 0.579 nan 8.290 nan 0.000 0.533 59 W N 0.980 122.229 121.300 -0.086 0.000 2.627 59 W HA 0.608 5.270 4.660 0.003 0.000 0.339 59 W C 0.421 177.017 176.519 0.129 0.000 1.058 59 W CA -1.077 56.218 57.345 -0.083 0.000 1.223 59 W CB 0.735 30.021 29.460 -0.290 0.000 1.389 59 W HN 0.141 nan 8.180 nan 0.000 0.541 60 N N 0.981 119.994 118.700 0.521 0.000 2.395 60 N HA -0.013 4.728 4.740 0.002 0.000 0.246 60 N C 1.564 177.361 175.510 0.478 0.000 1.246 60 N CA 0.588 53.907 53.050 0.448 0.000 0.879 60 N CB 0.830 39.537 38.487 0.367 0.000 1.098 60 N HN 0.762 nan 8.380 nan 0.000 0.444 61 R N 1.492 122.204 120.500 0.353 0.000 2.170 61 R HA -0.154 4.187 4.340 0.002 0.000 0.242 61 R C 2.306 178.728 176.300 0.203 0.000 1.145 61 R CA 2.239 58.516 56.100 0.296 0.000 0.984 61 R CB -1.835 28.541 30.300 0.126 0.000 0.869 61 R HN 0.851 nan 8.270 nan 0.000 0.455 62 S N -1.954 113.816 115.700 0.116 0.000 2.555 62 S HA -0.097 4.374 4.470 0.002 0.000 0.230 62 S C 1.464 175.991 174.600 -0.122 0.000 0.978 62 S CA 0.711 58.881 58.200 -0.050 0.000 0.934 62 S CB -0.479 62.617 63.200 -0.173 0.000 0.766 62 S HN 0.809 nan 8.310 nan 0.000 0.533 63 W N 1.753 123.116 121.300 0.106 0.000 3.278 63 W HA 0.396 5.056 4.660 0.001 0.000 0.308 63 W C -0.314 176.268 176.519 0.104 0.000 1.253 63 W CA -0.952 56.423 57.345 0.050 0.000 1.759 63 W CB -0.098 29.358 29.460 -0.006 0.000 1.093 63 W HN 0.111 nan 8.180 nan 0.000 0.648 64 D N 1.952 122.534 120.400 0.303 0.000 2.488 64 D HA 0.121 4.762 4.640 0.002 0.000 0.238 64 D C 0.677 177.053 176.300 0.128 0.000 1.138 64 D CA 0.600 54.720 54.000 0.199 0.000 0.873 64 D CB 0.491 41.343 40.800 0.086 0.000 1.183 64 D HN 0.188 nan 8.370 nan 0.000 0.458 65 R N 0.610 121.165 120.500 0.091 0.000 2.781 65 R HA 0.520 4.861 4.340 0.002 0.000 0.269 65 R C -1.203 175.066 176.300 -0.051 0.000 1.025 65 R CA -1.135 55.006 56.100 0.069 0.000 0.914 65 R CB 0.802 31.224 30.300 0.203 0.000 1.236 65 R HN 0.237 nan 8.270 nan 0.000 0.465 66 W N 0.718 122.094 121.300 0.126 0.000 2.287 66 W HA 0.590 5.251 4.660 0.002 0.000 0.313 66 W C 0.034 176.652 176.519 0.165 0.000 1.267 66 W CA 0.119 57.537 57.345 0.123 0.000 1.201 66 W CB 1.651 31.166 29.460 0.092 0.000 1.196 66 W HN 0.729 nan 8.180 nan 0.000 0.536 67 A N 2.225 125.284 122.820 0.398 0.000 2.413 67 A HA 0.906 5.227 4.320 0.002 0.000 0.307 67 A C -0.660 177.141 177.584 0.361 0.000 1.087 67 A CA -0.847 51.424 52.037 0.391 0.000 0.750 67 A CB 0.913 20.115 19.000 0.337 0.000 1.296 67 A HN 0.743 nan 8.150 nan 0.000 0.423 68 A N -0.053 122.877 122.820 0.183 0.000 2.313 68 A HA 0.475 4.796 4.320 0.002 0.000 0.261 68 A C 0.970 178.643 177.584 0.149 0.000 1.090 68 A CA 0.429 52.487 52.037 0.035 0.000 0.807 68 A CB 0.067 18.893 19.000 -0.290 0.000 1.055 68 A HN 1.022 nan 8.150 nan 0.000 0.492 69 E N -0.284 120.080 120.200 0.273 0.000 2.085 69 E HA -0.235 4.116 4.350 0.002 0.000 0.194 69 E C 0.638 177.402 176.600 0.273 0.000 0.994 69 E CA 1.898 58.550 56.400 0.421 0.000 0.801 69 E CB -0.065 29.881 29.700 0.411 0.000 0.743 69 E HN 0.750 nan 8.360 nan 0.000 0.453 70 D N -0.938 119.535 120.400 0.122 0.000 2.263 70 D HA -0.114 4.527 4.640 0.002 0.000 0.208 70 D C 1.044 177.549 176.300 0.342 0.000 0.971 70 D CA 0.950 55.054 54.000 0.174 0.000 0.867 70 D CB -0.162 40.696 40.800 0.098 0.000 0.929 70 D HN 0.474 nan 8.370 nan 0.000 0.492 71 H N -1.233 117.989 119.070 0.253 0.000 2.551 71 H HA 0.177 4.734 4.556 0.001 0.000 0.266 71 H C 0.045 175.540 175.328 0.278 0.000 0.977 71 H CA -0.365 55.871 56.048 0.313 0.000 1.163 71 H CB 0.770 30.674 29.762 0.237 0.000 1.381 71 H HN -0.076 nan 8.280 nan 0.000 0.581 72 V N 2.146 122.201 119.914 0.235 0.000 2.628 72 V HA 0.277 4.398 4.120 0.002 0.000 0.306 72 V C -0.265 175.839 176.094 0.017 0.000 1.045 72 V CA -0.710 61.534 62.300 -0.094 0.000 0.905 72 V CB 2.647 34.132 31.823 -0.563 0.000 0.997 72 V HN 0.166 nan 8.190 nan 0.000 0.436 73 L N 3.505 124.661 121.223 -0.112 0.000 2.362 73 L HA 0.603 4.944 4.340 0.002 0.000 0.271 73 L C 0.311 177.215 176.870 0.056 0.000 1.002 73 L CA -0.811 54.056 54.840 0.046 0.000 0.818 73 L CB 2.174 44.181 42.059 -0.087 0.000 1.298 73 L HN 0.562 nan 8.230 nan 0.000 0.420 74 R N 0.687 121.335 120.500 0.245 0.000 2.640 74 R HA -0.079 4.262 4.340 0.002 0.000 0.270 74 R C -0.093 176.238 176.300 0.051 0.000 1.024 74 R CA 0.004 56.224 56.100 0.200 0.000 1.085 74 R CB 0.330 30.727 30.300 0.161 0.000 0.963 74 R HN 0.463 nan 8.270 nan 0.000 0.426 75 D N 2.172 122.588 120.400 0.028 0.000 3.032 75 D HA -0.014 4.627 4.640 0.002 0.000 0.241 75 D C -0.198 176.104 176.300 0.004 0.000 1.196 75 D CA -0.084 53.910 54.000 -0.010 0.000 0.927 75 D CB -0.099 40.688 40.800 -0.022 0.000 1.129 75 D HN 0.459 nan 8.370 nan 0.000 0.458 76 T N -3.048 111.512 114.554 0.010 0.000 2.816 76 T HA 0.117 4.469 4.350 0.002 0.000 0.282 76 T C 1.177 175.877 174.700 0.000 0.000 0.993 76 T CA -0.749 61.358 62.100 0.011 0.000 0.994 76 T CB 1.214 70.092 68.868 0.017 0.000 1.025 76 T HN -0.096 nan 8.240 nan 0.000 0.529 77 D N -0.013 120.388 120.400 0.002 0.000 2.117 77 D HA -0.122 4.519 4.640 0.002 0.000 0.197 77 D C 1.856 178.154 176.300 -0.003 0.000 0.987 77 D CA 1.259 55.258 54.000 -0.001 0.000 0.829 77 D CB -0.172 40.629 40.800 0.002 0.000 0.961 77 D HN 0.828 nan 8.370 nan 0.000 0.460 78 E N 0.518 120.719 120.200 0.002 0.000 2.070 78 E HA -0.199 4.153 4.350 0.002 0.000 0.197 78 E C 1.649 178.248 176.600 -0.003 0.000 1.004 78 E CA 0.963 57.364 56.400 0.003 0.000 0.805 78 E CB 0.142 29.848 29.700 0.010 0.000 0.744 78 E HN 0.116 nan 8.360 nan 0.000 0.451 79 N N 0.306 119.001 118.700 -0.008 0.000 2.331 79 N HA -0.080 4.661 4.740 0.002 0.000 0.180 79 N C 1.746 177.228 175.510 -0.047 0.000 1.019 79 N CA 0.655 53.688 53.050 -0.028 0.000 0.881 79 N CB -0.207 38.259 38.487 -0.035 0.000 0.972 79 N HN 0.152 nan 8.380 nan 0.000 0.435 80 R N 0.732 121.210 120.500 -0.035 0.000 2.120 80 R HA -0.004 4.337 4.340 0.002 0.000 0.234 80 R C 2.252 178.532 176.300 -0.032 0.000 1.123 80 R CA 0.826 56.904 56.100 -0.037 0.000 0.975 80 R CB -0.074 30.211 30.300 -0.024 0.000 0.866 80 R HN 0.226 nan 8.270 nan 0.000 0.446 81 R N 0.894 121.381 120.500 -0.021 0.000 2.070 81 R HA -0.168 4.173 4.340 0.002 0.000 0.233 81 R C 2.171 178.460 176.300 -0.018 0.000 1.137 81 R CA 1.547 57.638 56.100 -0.015 0.000 0.945 81 R CB -0.457 29.839 30.300 -0.007 0.000 0.845 81 R HN 0.151 nan 8.270 nan 0.000 0.430 82 L N 1.769 122.982 121.223 -0.017 0.000 2.043 82 L HA -0.256 4.085 4.340 0.002 0.000 0.212 82 L C 2.565 179.414 176.870 -0.035 0.000 1.075 82 L CA 2.134 56.966 54.840 -0.013 0.000 0.752 82 L CB -0.774 41.282 42.059 -0.005 0.000 0.891 82 L HN 0.397 nan 8.230 nan 0.000 0.432 83 Q N -1.192 118.569 119.800 -0.066 0.000 2.061 83 Q HA -0.263 4.079 4.340 0.002 0.000 0.204 83 Q C 2.367 178.327 176.000 -0.066 0.000 0.984 83 Q CA 1.473 57.222 55.803 -0.091 0.000 0.846 83 Q CB -0.170 28.506 28.738 -0.104 0.000 0.902 83 Q HN 0.334 nan 8.270 nan 0.000 0.421 84 R N 0.898 121.371 120.500 -0.045 0.000 2.081 84 R HA -0.079 4.262 4.340 0.002 0.000 0.235 84 R C 2.045 178.327 176.300 -0.029 0.000 1.131 84 R CA 1.605 57.684 56.100 -0.034 0.000 0.960 84 R CB -0.271 30.015 30.300 -0.024 0.000 0.856 84 R HN 0.292 nan 8.270 nan 0.000 0.436 85 K N -0.062 120.325 120.400 -0.021 0.000 2.057 85 K HA -0.120 4.201 4.320 0.002 0.000 0.207 85 K C 1.942 178.534 176.600 -0.014 0.000 1.049 85 K CA 1.042 57.321 56.287 -0.013 0.000 0.931 85 K CB -0.117 32.381 32.500 -0.003 0.000 0.714 85 K HN -0.003 nan 8.250 nan 0.000 0.440 86 L N 0.479 121.690 121.223 -0.019 0.000 2.109 86 L HA -0.053 4.288 4.340 0.002 0.000 0.207 86 L C 2.323 179.168 176.870 -0.043 0.000 1.086 86 L CA 1.523 56.350 54.840 -0.021 0.000 0.760 86 L CB -1.129 40.923 42.059 -0.013 0.000 0.910 86 L HN 0.108 nan 8.230 nan 0.000 0.437 87 A N -1.007 121.777 122.820 -0.059 0.000 2.015 87 A HA -0.150 4.171 4.320 0.002 0.000 0.219 87 A C 2.351 179.912 177.584 -0.038 0.000 1.163 87 A CA 1.085 53.085 52.037 -0.062 0.000 0.646 87 A CB -0.277 18.684 19.000 -0.065 0.000 0.806 87 A HN 0.243 nan 8.150 nan 0.000 0.448 88 R N -0.404 120.079 120.500 -0.028 0.000 2.127 88 R HA 0.050 4.392 4.340 0.002 0.000 0.217 88 R C 1.957 178.248 176.300 -0.016 0.000 1.074 88 R CA 1.128 57.217 56.100 -0.019 0.000 0.991 88 R CB -0.449 29.843 30.300 -0.015 0.000 0.895 88 R HN 0.578 nan 8.270 nan 0.000 0.450 89 K N 0.499 120.890 120.400 -0.016 0.000 2.155 89 K HA 0.028 4.349 4.320 0.002 0.000 0.203 89 K C 1.820 178.412 176.600 -0.014 0.000 1.052 89 K CA 1.066 57.346 56.287 -0.011 0.000 0.948 89 K CB 0.138 32.634 32.500 -0.007 0.000 0.728 89 K HN 0.072 nan 8.250 nan 0.000 0.448 90 A N 0.373 123.181 122.820 -0.020 0.000 1.898 90 A HA -0.038 4.283 4.320 0.002 0.000 0.214 90 A C 2.139 179.714 177.584 -0.015 0.000 1.183 90 A CA 0.868 52.893 52.037 -0.021 0.000 0.622 90 A CB -0.310 18.670 19.000 -0.034 0.000 0.824 90 A HN 0.102 nan 8.150 nan 0.000 0.444 91 V N -0.017 119.887 119.914 -0.016 0.000 2.239 91 V HA 0.040 4.161 4.120 0.002 0.000 0.242 91 V C 1.857 177.946 176.094 -0.008 0.000 1.038 91 V CA 1.397 63.690 62.300 -0.011 0.000 1.002 91 V CB -1.082 30.733 31.823 -0.012 0.000 0.641 91 V HN 0.623 nan 8.190 nan 0.000 0.449 92 A N 0.000 122.815 122.820 -0.009 0.000 2.254 92 A HA 0.000 4.321 4.320 0.002 0.000 0.244 92 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 92 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486