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 1rk8_1_A DATA FIRST_RESID 66 DATA SEQUENCE PQRSVXGWIL FVTSIHEEAQ EDEIQEKFCD YGEIKNIHLN LDRRTGFSKG DATA SEQUENCE YALVEYETHK QALAAKEALN GAEIMGQTIQ VDWCFVKG 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 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P C 0.000 177.141 177.300 -0.265 0.000 1.155 66 P CA 0.000 62.824 63.100 -0.460 0.000 0.800 66 P CB 0.000 30.882 31.700 -1.363 0.000 0.726 67 Q N 0.449 120.169 119.800 -0.134 0.000 2.292 67 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 67 Q C -0.338 175.650 176.000 -0.020 0.000 1.024 67 Q CA -0.137 55.631 55.803 -0.058 0.000 0.768 67 Q CB 1.613 30.362 28.738 0.018 0.000 1.250 67 Q HN 0.797 nan 8.270 nan 0.000 0.447 68 R N 1.604 122.072 120.500 -0.053 0.000 2.615 68 R HA 0.721 5.061 4.340 0.000 0.000 0.270 68 R C 0.065 176.336 176.300 -0.047 0.000 1.081 68 R CA 0.157 56.254 56.100 -0.006 0.000 1.154 68 R CB 0.410 30.706 30.300 -0.008 0.000 1.063 68 R HN 0.814 nan 8.270 nan 0.000 0.519 69 S N -0.282 115.404 115.700 -0.024 0.000 2.707 69 S HA 0.512 4.982 4.470 0.000 0.000 0.276 69 S C 0.642 175.203 174.600 -0.064 0.000 1.179 69 S CA -0.575 57.565 58.200 -0.099 0.000 0.992 69 S CB 1.550 64.712 63.200 -0.063 0.000 1.030 69 S HN 0.593 nan 8.310 nan 0.000 0.554 73 W N 0.316 121.748 121.300 0.219 0.000 2.478 73 W HA 0.807 5.467 4.660 0.000 0.000 0.318 73 W C -0.665 176.068 176.519 0.357 0.000 1.062 73 W CA -1.098 56.431 57.345 0.306 0.000 1.210 73 W CB 0.474 30.167 29.460 0.387 0.000 1.325 73 W HN 0.560 nan 8.180 nan 0.000 0.496 74 I N 4.115 124.929 120.570 0.407 0.000 2.433 74 I HA 0.530 4.700 4.170 0.000 0.000 0.292 74 I C -0.105 176.249 176.117 0.396 0.000 1.001 74 I CA -0.924 60.596 61.300 0.368 0.000 1.119 74 I CB 1.520 39.753 38.000 0.389 0.000 1.289 74 I HN 0.470 nan 8.210 nan 0.000 0.438 75 L N 5.179 126.552 121.223 0.250 0.000 2.331 75 L HA 0.500 4.840 4.340 0.000 0.000 0.275 75 L C -1.009 175.958 176.870 0.161 0.000 1.022 75 L CA -0.683 54.255 54.840 0.162 0.000 0.812 75 L CB 1.951 44.060 42.059 0.084 0.000 1.257 75 L HN 0.422 nan 8.230 nan 0.000 0.435 76 F N 2.372 122.307 119.950 -0.025 0.000 2.427 76 F HA 0.537 5.064 4.527 0.000 0.000 0.348 76 F C -0.522 175.271 175.800 -0.013 0.000 1.125 76 F CA -0.665 57.315 58.000 -0.034 0.000 0.989 76 F CB 1.374 40.326 39.000 -0.080 0.000 1.165 76 F HN -0.029 nan 8.300 nan 0.000 0.442 77 V N 5.157 124.824 119.914 -0.411 0.000 2.435 77 V HA 0.594 4.714 4.120 0.000 0.000 0.290 77 V C 0.003 175.873 176.094 -0.372 0.000 1.030 77 V CA -0.368 61.773 62.300 -0.266 0.000 0.881 77 V CB 1.496 33.208 31.823 -0.185 0.000 0.983 77 V HN 0.875 nan 8.190 nan 0.000 0.445 78 T N 0.100 114.546 114.554 -0.180 0.000 2.888 78 T HA 0.601 4.951 4.350 0.000 0.000 0.288 78 T C 0.293 174.971 174.700 -0.038 0.000 1.063 78 T CA -0.174 61.859 62.100 -0.111 0.000 1.010 78 T CB 1.625 70.478 68.868 -0.025 0.000 1.214 78 T HN 1.126 nan 8.240 nan 0.000 0.533 79 S N -0.199 115.491 115.700 -0.016 0.000 3.749 79 S HA -0.132 4.338 4.470 0.000 0.000 0.348 79 S C -0.024 174.569 174.600 -0.012 0.000 1.045 79 S CA 0.018 58.210 58.200 -0.013 0.000 1.051 79 S CB -2.079 61.117 63.200 -0.007 0.000 0.898 79 S HN 0.652 nan 8.310 nan 0.000 0.472 80 I N 2.090 122.648 120.570 -0.019 0.000 2.395 80 I HA 0.255 4.425 4.170 0.000 0.000 0.289 80 I C 0.978 177.105 176.117 0.017 0.000 1.023 80 I CA -0.738 60.563 61.300 0.001 0.000 1.350 80 I CB 0.727 38.707 38.000 -0.033 0.000 1.409 80 I HN 0.428 nan 8.210 nan 0.000 0.507 81 H N 5.157 124.200 119.070 -0.045 0.000 3.064 81 H HA -0.089 4.468 4.556 0.000 0.000 0.329 81 H C 1.242 176.527 175.328 -0.071 0.000 1.020 81 H CA 0.363 56.375 56.048 -0.060 0.000 1.402 81 H CB 0.849 30.586 29.762 -0.043 0.000 1.379 81 H HN 0.694 nan 8.280 nan 0.000 0.594 82 E N 2.708 122.818 120.200 -0.148 0.000 2.209 82 E HA -0.224 4.126 4.350 0.000 0.000 0.196 82 E C 0.582 177.289 176.600 0.179 0.000 0.993 82 E CA 1.627 57.968 56.400 -0.098 0.000 0.819 82 E CB 0.029 29.407 29.700 -0.537 0.000 0.745 82 E HN 0.760 nan 8.360 nan 0.000 0.477 83 E N 0.734 121.195 120.200 0.436 0.000 2.451 83 E HA 0.281 4.631 4.350 0.000 0.000 0.194 83 E C -0.287 176.384 176.600 0.119 0.000 1.027 83 E CA -0.267 56.310 56.400 0.294 0.000 0.914 83 E CB 0.846 30.694 29.700 0.246 0.000 1.054 83 E HN 0.303 nan 8.360 nan 0.000 0.461 84 A N 1.280 124.168 122.820 0.112 0.000 2.371 84 A HA 0.243 4.563 4.320 0.000 0.000 0.257 84 A C 0.209 177.805 177.584 0.021 0.000 1.089 84 A CA -0.086 51.967 52.037 0.026 0.000 0.794 84 A CB 0.596 19.617 19.000 0.036 0.000 1.029 84 A HN 0.077 nan 8.150 nan 0.000 0.488 85 Q N -0.389 119.411 119.800 -0.001 0.000 2.572 85 Q HA 0.233 4.573 4.340 0.000 0.000 0.284 85 Q C 0.457 176.446 176.000 -0.019 0.000 1.091 85 Q CA -0.750 55.048 55.803 -0.009 0.000 0.840 85 Q CB 1.354 30.088 28.738 -0.007 0.000 1.433 85 Q HN 0.934 nan 8.270 nan 0.000 0.471 86 E N 0.887 121.072 120.200 -0.026 0.000 2.160 86 E HA -0.238 4.112 4.350 0.000 0.000 0.195 86 E C 1.181 177.774 176.600 -0.011 0.000 0.991 86 E CA 1.752 58.134 56.400 -0.029 0.000 0.810 86 E CB 0.149 29.830 29.700 -0.031 0.000 0.742 86 E HN 0.611 nan 8.360 nan 0.000 0.466 87 D N 0.020 120.418 120.400 -0.003 0.000 2.218 87 D HA -0.207 4.433 4.640 0.000 0.000 0.204 87 D C 1.416 177.730 176.300 0.024 0.000 0.976 87 D CA 0.821 54.826 54.000 0.010 0.000 0.853 87 D CB -0.171 40.632 40.800 0.005 0.000 0.939 87 D HN 0.144 nan 8.370 nan 0.000 0.481 88 E N 0.263 120.474 120.200 0.019 0.000 2.110 88 E HA -0.078 4.272 4.350 0.000 0.000 0.193 88 E C 2.196 178.847 176.600 0.086 0.000 0.988 88 E CA 0.495 56.916 56.400 0.035 0.000 0.804 88 E CB -0.070 29.640 29.700 0.017 0.000 0.745 88 E HN 0.338 nan 8.360 nan 0.000 0.458 89 I N 0.405 121.015 120.570 0.066 0.000 2.233 89 I HA -0.189 3.981 4.170 0.000 0.000 0.243 89 I C 2.420 178.648 176.117 0.184 0.000 1.093 89 I CA 1.198 62.560 61.300 0.103 0.000 1.380 89 I CB -1.201 36.749 38.000 -0.084 0.000 1.067 89 I HN 0.246 nan 8.210 nan 0.000 0.413 90 Q N 1.145 120.998 119.800 0.088 0.000 2.096 90 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 90 Q C 2.017 178.099 176.000 0.137 0.000 0.982 90 Q CA 1.857 57.718 55.803 0.098 0.000 0.850 90 Q CB 0.064 28.829 28.738 0.044 0.000 0.901 90 Q HN 0.504 nan 8.270 nan 0.000 0.422 91 E N -0.426 119.840 120.200 0.109 0.000 2.204 91 E HA -0.136 4.214 4.350 0.000 0.000 0.194 91 E C 1.967 178.634 176.600 0.112 0.000 0.989 91 E CA 0.622 57.076 56.400 0.089 0.000 0.824 91 E CB 0.238 29.970 29.700 0.054 0.000 0.756 91 E HN 0.133 nan 8.360 nan 0.000 0.477 92 K N -0.222 120.277 120.400 0.166 0.000 2.137 92 K HA 0.006 4.326 4.320 0.000 0.000 0.202 92 K C 1.558 178.214 176.600 0.092 0.000 1.052 92 K CA 0.796 57.150 56.287 0.111 0.000 0.961 92 K CB 0.050 32.612 32.500 0.103 0.000 0.741 92 K HN 0.122 nan 8.250 nan 0.000 0.452 93 F N 0.389 120.433 119.950 0.156 0.000 2.714 93 F HA -0.049 4.478 4.527 0.000 0.000 0.294 93 F C 2.315 178.309 175.800 0.323 0.000 1.120 93 F CA 0.075 58.234 58.000 0.264 0.000 1.398 93 F CB -0.654 38.428 39.000 0.136 0.000 1.120 93 F HN 0.068 nan 8.300 nan 0.000 0.589 94 C N -0.763 118.733 119.300 0.327 0.000 2.419 94 C HA -0.135 4.325 4.460 0.000 0.000 0.281 94 C C 2.222 177.308 174.990 0.160 0.000 1.336 94 C CA 0.463 59.614 59.018 0.222 0.000 1.770 94 C CB -0.950 26.864 27.740 0.124 0.000 1.929 94 C HN 0.344 nan 8.230 nan 0.000 0.509 95 D N 0.367 120.805 120.400 0.064 0.000 2.219 95 D HA -0.082 4.558 4.640 0.000 0.000 0.205 95 D C 1.173 177.271 176.300 -0.336 0.000 0.970 95 D CA 1.435 55.313 54.000 -0.202 0.000 0.851 95 D CB -0.396 40.144 40.800 -0.433 0.000 0.943 95 D HN 0.713 nan 8.370 nan 0.000 0.488 96 Y N 0.334 120.675 120.300 0.068 0.000 2.495 96 Y HA 0.401 4.951 4.550 0.000 0.000 0.293 96 Y C 1.475 177.353 175.900 -0.037 0.000 1.186 96 Y CA -0.034 58.050 58.100 -0.028 0.000 1.266 96 Y CB 0.489 38.865 38.460 -0.141 0.000 1.101 96 Y HN -0.102 nan 8.280 nan 0.000 0.517 97 G N -0.689 108.244 108.800 0.223 0.000 2.361 97 G HA2 0.293 4.253 3.960 0.000 0.000 0.331 97 G HA3 0.293 4.253 3.960 0.000 0.000 0.331 97 G C -1.388 173.739 174.900 0.378 0.000 1.324 97 G CA -0.653 44.600 45.100 0.255 0.000 0.984 97 G HN 0.116 nan 8.290 nan 0.000 0.586 98 E N -0.272 120.107 120.200 0.298 0.000 2.217 98 E HA 0.587 4.937 4.350 0.000 0.000 0.279 98 E C 0.487 177.196 176.600 0.181 0.000 1.068 98 E CA -0.338 56.183 56.400 0.201 0.000 0.882 98 E CB 0.524 30.305 29.700 0.135 0.000 1.039 98 E HN 0.756 nan 8.360 nan 0.000 0.418 99 I N 2.904 123.498 120.570 0.041 0.000 2.337 99 I HA 0.315 4.485 4.170 0.000 0.000 0.291 99 I C 1.948 178.027 176.117 -0.064 0.000 1.046 99 I CA 0.037 61.251 61.300 -0.145 0.000 1.324 99 I CB 1.123 39.008 38.000 -0.191 0.000 1.409 99 I HN 0.747 nan 8.210 nan 0.000 0.494 100 K N 5.525 125.892 120.400 -0.056 0.000 2.076 100 K HA 0.104 4.424 4.320 0.000 0.000 0.204 100 K C 0.766 177.353 176.600 -0.022 0.000 1.051 100 K CA 1.119 57.399 56.287 -0.012 0.000 0.949 100 K CB -0.129 32.381 32.500 0.016 0.000 0.726 100 K HN 0.708 nan 8.250 nan 0.000 0.443 101 N N -1.265 117.399 118.700 -0.059 0.000 2.405 101 N HA 0.487 5.227 4.740 0.000 0.000 0.274 101 N C -1.810 173.658 175.510 -0.070 0.000 1.170 101 N CA -0.487 52.543 53.050 -0.034 0.000 0.848 101 N CB 2.191 40.650 38.487 -0.045 0.000 1.629 101 N HN 0.173 nan 8.380 nan 0.000 0.481 102 I N 1.300 121.877 120.570 0.012 0.000 2.500 102 I HA 0.216 4.386 4.170 0.000 0.000 0.286 102 I C -0.746 175.469 176.117 0.162 0.000 1.063 102 I CA -0.425 60.865 61.300 -0.017 0.000 1.062 102 I CB 1.781 39.733 38.000 -0.078 0.000 1.223 102 I HN 0.335 nan 8.210 nan 0.000 0.435 103 H N 6.730 125.755 119.070 -0.074 0.000 2.725 103 H HA 0.289 4.845 4.556 0.000 0.000 0.283 103 H C -0.917 174.346 175.328 -0.108 0.000 1.110 103 H CA -0.826 55.194 56.048 -0.047 0.000 1.289 103 H CB 1.934 31.714 29.762 0.029 0.000 1.400 103 H HN 0.291 nan 8.280 nan 0.000 0.493 104 L N 4.841 126.026 121.223 -0.063 0.000 2.353 104 L HA 0.238 4.578 4.340 0.000 0.000 0.269 104 L C -0.455 176.294 176.870 -0.202 0.000 1.085 104 L CA -0.717 54.022 54.840 -0.168 0.000 0.938 104 L CB -0.076 41.904 42.059 -0.131 0.000 1.312 104 L HN 0.448 nan 8.230 nan 0.000 0.429 105 N N 3.690 122.202 118.700 -0.313 0.000 2.483 105 N HA 0.161 4.901 4.740 0.000 0.000 0.264 105 N C -0.427 174.952 175.510 -0.218 0.000 1.197 105 N CA -0.157 52.739 53.050 -0.257 0.000 0.927 105 N CB 1.099 39.452 38.487 -0.224 0.000 1.065 105 N HN 0.496 nan 8.380 nan 0.000 0.461 106 L N 1.390 122.546 121.223 -0.112 0.000 2.375 106 L HA 0.258 4.598 4.340 0.000 0.000 0.271 106 L C 0.180 177.036 176.870 -0.024 0.000 1.107 106 L CA -0.276 54.526 54.840 -0.062 0.000 0.806 106 L CB 0.811 42.840 42.059 -0.051 0.000 1.146 106 L HN 0.413 nan 8.230 nan 0.000 0.447 107 D N 3.564 123.968 120.400 0.007 0.000 2.411 107 D HA 0.149 4.789 4.640 0.000 0.000 0.225 107 D C 0.828 177.131 176.300 0.005 0.000 1.156 107 D CA -0.102 53.918 54.000 0.033 0.000 0.874 107 D CB 0.684 41.532 40.800 0.080 0.000 1.034 107 D HN 0.564 nan 8.370 nan 0.000 0.502 108 R N 2.447 122.946 120.500 -0.000 0.000 2.241 108 R HA -0.101 4.239 4.340 0.000 0.000 0.224 108 R C 1.988 178.275 176.300 -0.023 0.000 1.101 108 R CA 0.648 56.737 56.100 -0.017 0.000 0.995 108 R CB 0.223 30.517 30.300 -0.010 0.000 0.870 108 R HN 0.370 nan 8.270 nan 0.000 0.463 109 R N 0.644 121.139 120.500 -0.008 0.000 2.127 109 R HA -0.058 4.282 4.340 0.000 0.000 0.217 109 R C 1.657 177.936 176.300 -0.034 0.000 1.074 109 R CA 1.755 57.849 56.100 -0.010 0.000 0.991 109 R CB 0.198 30.505 30.300 0.012 0.000 0.895 109 R HN 0.228 nan 8.270 nan 0.000 0.450 110 T N -4.818 109.711 114.554 -0.042 0.000 2.990 110 T HA 0.276 4.626 4.350 0.000 0.000 0.250 110 T C 1.323 175.811 174.700 -0.353 0.000 1.041 110 T CA 0.445 62.466 62.100 -0.132 0.000 1.010 110 T CB 0.977 69.874 68.868 0.048 0.000 1.003 110 T HN 0.351 nan 8.240 nan 0.000 0.499 111 G N 1.039 109.707 108.800 -0.219 0.000 2.199 111 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 111 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 111 G C -0.103 174.667 174.900 -0.216 0.000 0.982 111 G CA 0.001 44.955 45.100 -0.244 0.000 0.632 111 G HN 0.510 nan 8.290 nan 0.000 0.529 112 F N 1.757 121.698 119.950 -0.014 0.000 2.375 112 F HA 0.682 5.209 4.527 0.000 0.000 0.313 112 F C 1.293 177.072 175.800 -0.034 0.000 1.176 112 F CA -0.445 57.546 58.000 -0.014 0.000 1.142 112 F CB 0.926 39.920 39.000 -0.010 0.000 1.275 112 F HN -0.017 nan 8.300 nan 0.000 0.544 113 S N 0.672 116.488 115.700 0.194 0.000 2.564 113 S HA 0.057 4.527 4.470 0.000 0.000 0.278 113 S C 1.171 175.776 174.600 0.009 0.000 1.333 113 S CA -0.559 57.659 58.200 0.030 0.000 1.048 113 S CB 1.132 64.327 63.200 -0.007 0.000 0.900 113 S HN 0.531 nan 8.310 nan 0.000 0.505 114 K N 2.299 122.652 120.400 -0.078 0.000 2.209 114 K HA -0.016 4.304 4.320 0.000 0.000 0.204 114 K C 1.318 177.911 176.600 -0.013 0.000 1.048 114 K CA 1.587 57.855 56.287 -0.032 0.000 0.940 114 K CB -0.408 32.068 32.500 -0.041 0.000 0.729 114 K HN 0.931 nan 8.250 nan 0.000 0.451 115 G N -2.047 106.691 108.800 -0.103 0.000 2.318 115 G HA2 -0.145 3.816 3.960 0.000 0.000 0.172 115 G HA3 -0.145 3.816 3.960 0.000 0.000 0.172 115 G C -0.332 174.547 174.900 -0.035 0.000 1.002 115 G CA -0.037 45.041 45.100 -0.036 0.000 0.697 115 G HN 0.338 nan 8.290 nan 0.000 0.483 116 Y N -0.718 119.504 120.300 -0.130 0.000 2.609 116 Y HA 0.898 5.448 4.550 0.000 0.000 0.342 116 Y C -0.275 175.456 175.900 -0.281 0.000 1.058 116 Y CA -1.539 56.377 58.100 -0.307 0.000 1.055 116 Y CB 1.363 39.577 38.460 -0.410 0.000 1.292 116 Y HN 1.004 nan 8.280 nan 0.000 0.476 117 A N 1.899 124.555 122.820 -0.272 0.000 2.549 117 A HA 0.726 5.046 4.320 0.000 0.000 0.297 117 A C -2.379 175.116 177.584 -0.147 0.000 1.061 117 A CA -0.742 51.173 52.037 -0.203 0.000 0.690 117 A CB 1.480 20.330 19.000 -0.250 0.000 1.287 117 A HN 0.677 nan 8.150 nan 0.000 0.402 118 L N 1.271 122.497 121.223 0.005 0.000 2.307 118 L HA 0.660 5.000 4.340 0.000 0.000 0.284 118 L C -0.539 176.273 176.870 -0.098 0.000 1.023 118 L CA -0.330 54.532 54.840 0.038 0.000 0.810 118 L CB 1.873 44.006 42.059 0.123 0.000 1.231 118 L HN 0.442 nan 8.230 nan 0.000 0.423 119 V N 2.775 122.605 119.914 -0.140 0.000 2.483 119 V HA 0.416 4.536 4.120 0.000 0.000 0.297 119 V C -0.394 175.615 176.094 -0.141 0.000 1.027 119 V CA -0.727 61.417 62.300 -0.260 0.000 0.855 119 V CB 1.748 33.256 31.823 -0.526 0.000 0.995 119 V HN 0.756 nan 8.190 nan 0.000 0.424 120 E N 4.087 124.192 120.200 -0.157 0.000 2.145 120 E HA 0.511 4.861 4.350 0.000 0.000 0.270 120 E C -1.610 174.934 176.600 -0.094 0.000 0.906 120 E CA -0.483 55.896 56.400 -0.035 0.000 0.761 120 E CB 1.181 30.882 29.700 0.001 0.000 1.116 120 E HN 0.611 nan 8.360 nan 0.000 0.408 121 Y N 1.854 122.216 120.300 0.103 0.000 2.432 121 Y HA 0.108 4.658 4.550 0.000 0.000 0.322 121 Y C 1.584 177.545 175.900 0.101 0.000 1.246 121 Y CA -0.309 57.855 58.100 0.107 0.000 1.268 121 Y CB 1.213 39.750 38.460 0.128 0.000 1.276 121 Y HN 0.671 nan 8.280 nan 0.000 0.499 122 E N -0.021 120.347 120.200 0.281 0.000 2.107 122 E HA -0.079 4.271 4.350 0.000 0.000 0.191 122 E C 0.058 176.764 176.600 0.177 0.000 0.982 122 E CA 1.201 57.709 56.400 0.180 0.000 0.809 122 E CB 0.226 30.011 29.700 0.142 0.000 0.756 122 E HN 0.707 nan 8.360 nan 0.000 0.459 123 T N -3.288 111.386 114.554 0.202 0.000 2.907 123 T HA 0.133 4.483 4.350 0.000 0.000 0.290 123 T C 0.727 175.552 174.700 0.209 0.000 1.066 123 T CA -0.717 61.490 62.100 0.178 0.000 1.012 123 T CB 1.328 70.277 68.868 0.136 0.000 1.184 123 T HN 0.125 nan 8.240 nan 0.000 0.522 124 H N 0.905 120.051 119.070 0.127 0.000 2.395 124 H HA -0.004 4.552 4.556 0.000 0.000 0.299 124 H C 2.221 177.645 175.328 0.160 0.000 1.070 124 H CA 2.199 58.345 56.048 0.163 0.000 1.356 124 H CB -0.465 29.348 29.762 0.085 0.000 1.401 124 H HN 0.821 nan 8.280 nan 0.000 0.524 125 K N 1.321 121.819 120.400 0.164 0.000 2.063 125 K HA -0.183 4.137 4.320 0.000 0.000 0.208 125 K C 2.294 178.866 176.600 -0.048 0.000 1.048 125 K CA 1.750 58.085 56.287 0.080 0.000 0.928 125 K CB -0.853 31.706 32.500 0.099 0.000 0.713 125 K HN 0.572 nan 8.250 nan 0.000 0.442 126 Q N -0.761 118.992 119.800 -0.079 0.000 2.020 126 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 126 Q C 2.654 178.325 176.000 -0.548 0.000 0.982 126 Q CA 1.502 57.137 55.803 -0.280 0.000 0.838 126 Q CB -0.298 28.289 28.738 -0.251 0.000 0.899 126 Q HN 0.649 nan 8.270 nan 0.000 0.423 127 A N 0.661 123.267 122.820 -0.357 0.000 1.908 127 A HA -0.193 4.127 4.320 0.000 0.000 0.218 127 A C 2.037 179.437 177.584 -0.307 0.000 1.181 127 A CA 1.305 53.210 52.037 -0.221 0.000 0.627 127 A CB -0.669 18.471 19.000 0.233 0.000 0.818 127 A HN 0.368 nan 8.150 nan 0.000 0.445 128 L N -0.319 120.776 121.223 -0.213 0.000 2.046 128 L HA -0.039 4.301 4.340 0.000 0.000 0.208 128 L C 2.657 179.407 176.870 -0.200 0.000 1.077 128 L CA 2.169 56.902 54.840 -0.178 0.000 0.747 128 L CB -0.785 41.227 42.059 -0.078 0.000 0.896 128 L HN 0.336 nan 8.230 nan 0.000 0.432 129 A N -0.489 122.224 122.820 -0.178 0.000 1.902 129 A HA -0.091 4.229 4.320 0.000 0.000 0.217 129 A C 2.453 179.846 177.584 -0.319 0.000 1.181 129 A CA 1.823 53.779 52.037 -0.134 0.000 0.623 129 A CB -1.180 17.815 19.000 -0.007 0.000 0.818 129 A HN 0.571 nan 8.150 nan 0.000 0.443 130 A N -0.118 122.434 122.820 -0.447 0.000 1.877 130 A HA -0.179 4.141 4.320 0.000 0.000 0.216 130 A C 2.154 179.415 177.584 -0.538 0.000 1.186 130 A CA 2.042 53.670 52.037 -0.681 0.000 0.620 130 A CB -0.507 18.316 19.000 -0.294 0.000 0.822 130 A HN 0.564 nan 8.150 nan 0.000 0.443 131 K N -0.493 119.671 120.400 -0.393 0.000 2.032 131 K HA -0.210 4.110 4.320 0.000 0.000 0.209 131 K C 2.154 178.569 176.600 -0.308 0.000 1.048 131 K CA 2.026 58.090 56.287 -0.371 0.000 0.927 131 K CB -0.298 31.859 32.500 -0.572 0.000 0.712 131 K HN 0.487 nan 8.250 nan 0.000 0.441 132 E N 0.297 120.333 120.200 -0.273 0.000 2.106 132 E HA -0.089 4.261 4.350 0.000 0.000 0.192 132 E C 1.782 178.263 176.600 -0.199 0.000 0.984 132 E CA 1.384 57.673 56.400 -0.185 0.000 0.806 132 E CB -0.631 28.997 29.700 -0.118 0.000 0.750 132 E HN 0.605 nan 8.360 nan 0.000 0.458 133 A N -0.355 122.282 122.820 -0.305 0.000 1.984 133 A HA 0.339 4.659 4.320 0.000 0.000 0.214 133 A C 2.280 179.665 177.584 -0.331 0.000 1.173 133 A CA 1.016 52.876 52.037 -0.296 0.000 0.673 133 A CB 0.076 18.866 19.000 -0.351 0.000 0.830 133 A HN 0.399 nan 8.150 nan 0.000 0.453 134 L N -0.497 120.456 121.223 -0.451 0.000 2.554 134 L HA 0.106 4.446 4.340 0.000 0.000 0.225 134 L C 0.625 177.362 176.870 -0.222 0.000 1.104 134 L CA -0.225 54.377 54.840 -0.396 0.000 0.866 134 L CB -0.353 41.298 42.059 -0.679 0.000 1.047 134 L HN 0.294 nan 8.230 nan 0.000 0.468 135 N N 0.961 119.551 118.700 -0.182 0.000 2.452 135 N HA 0.236 4.976 4.740 0.000 0.000 0.266 135 N C 0.976 176.434 175.510 -0.087 0.000 1.209 135 N CA 1.275 54.259 53.050 -0.110 0.000 0.929 135 N CB 0.753 39.176 38.487 -0.107 0.000 1.063 135 N HN 0.289 nan 8.380 nan 0.000 0.472 136 G N 1.436 110.200 108.800 -0.060 0.000 2.194 136 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 136 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 136 G C 0.354 175.226 174.900 -0.047 0.000 0.987 136 G CA 0.150 45.223 45.100 -0.046 0.000 0.635 136 G HN 0.932 nan 8.290 nan 0.000 0.520 137 A N -0.144 122.636 122.820 -0.066 0.000 2.310 137 A HA 0.675 4.995 4.320 0.000 0.000 0.260 137 A C 0.316 177.881 177.584 -0.031 0.000 1.112 137 A CA 0.428 52.428 52.037 -0.061 0.000 0.804 137 A CB 0.361 19.299 19.000 -0.104 0.000 1.081 137 A HN 0.465 nan 8.150 nan 0.000 0.499 138 E N -0.559 119.630 120.200 -0.019 0.000 2.222 138 E HA 0.549 4.899 4.350 0.000 0.000 0.267 138 E C -1.456 175.150 176.600 0.010 0.000 0.884 138 E CA -0.235 56.165 56.400 0.000 0.000 0.764 138 E CB 1.962 31.662 29.700 0.001 0.000 1.169 138 E HN 0.501 nan 8.360 nan 0.000 0.413 139 I N 3.779 124.365 120.570 0.028 0.000 2.410 139 I HA 0.207 4.377 4.170 0.000 0.000 0.286 139 I C 0.088 176.217 176.117 0.022 0.000 1.009 139 I CA -0.424 60.895 61.300 0.030 0.000 1.111 139 I CB 0.810 38.843 38.000 0.056 0.000 1.262 139 I HN 0.725 nan 8.210 nan 0.000 0.443 140 M N 5.469 125.054 119.600 -0.025 0.000 2.302 140 M HA -0.245 4.235 4.480 0.000 0.000 0.200 140 M C 1.056 177.359 176.300 0.004 0.000 0.366 140 M CA 1.047 56.297 55.300 -0.084 0.000 0.440 140 M CB -1.565 30.856 32.600 -0.299 0.000 1.475 140 M HN 1.067 nan 8.290 nan 0.000 0.905 141 G N -0.181 108.630 108.800 0.019 0.000 2.184 141 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 141 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 141 G C -0.179 174.751 174.900 0.050 0.000 0.975 141 G CA 0.769 45.890 45.100 0.034 0.000 0.642 141 G HN 0.645 nan 8.290 nan 0.000 0.536 142 Q N 0.887 120.730 119.800 0.072 0.000 2.293 142 Q HA 0.564 4.904 4.340 0.000 0.000 0.261 142 Q C -0.229 175.788 176.000 0.029 0.000 0.960 142 Q CA -0.369 55.465 55.803 0.052 0.000 0.882 142 Q CB 0.942 29.724 28.738 0.073 0.000 1.275 142 Q HN 0.180 nan 8.270 nan 0.000 0.445 143 T N 5.221 119.781 114.554 0.011 0.000 2.853 143 T HA 0.243 4.593 4.350 0.000 0.000 0.298 143 T C 0.401 175.103 174.700 0.003 0.000 0.978 143 T CA -0.067 62.034 62.100 0.002 0.000 1.152 143 T CB -0.277 68.588 68.868 -0.005 0.000 0.914 143 T HN 0.525 nan 8.240 nan 0.000 0.539 144 I N 0.605 121.178 120.570 0.004 0.000 2.793 144 I HA 0.620 4.790 4.170 0.000 0.000 0.313 144 I C -0.257 175.859 176.117 -0.001 0.000 0.998 144 I CA -1.184 60.122 61.300 0.010 0.000 1.140 144 I CB 1.199 39.222 38.000 0.038 0.000 1.327 144 I HN 0.249 nan 8.210 nan 0.000 0.491 145 Q N 3.224 123.024 119.800 0.000 0.000 2.337 145 Q HA 0.608 4.948 4.340 0.000 0.000 0.266 145 Q C -1.228 174.772 176.000 0.001 0.000 1.023 145 Q CA -0.800 55.000 55.803 -0.004 0.000 0.829 145 Q CB 3.020 31.763 28.738 0.008 0.000 1.306 145 Q HN 0.633 nan 8.270 nan 0.000 0.449 146 V N 2.762 122.667 119.914 -0.016 0.000 2.443 146 V HA 0.471 4.591 4.120 0.000 0.000 0.293 146 V C -0.512 175.533 176.094 -0.083 0.000 1.021 146 V CA -0.634 61.656 62.300 -0.017 0.000 0.848 146 V CB 1.971 33.791 31.823 -0.005 0.000 0.998 146 V HN 0.691 nan 8.190 nan 0.000 0.424 147 D N 1.802 122.172 120.400 -0.050 0.000 2.566 147 D HA 0.364 5.004 4.640 0.000 0.000 0.254 147 D C -0.929 175.322 176.300 -0.082 0.000 1.090 147 D CA -0.496 53.451 54.000 -0.088 0.000 1.034 147 D CB 2.176 43.009 40.800 0.055 0.000 1.434 147 D HN 0.406 nan 8.370 nan 0.000 0.509 148 W N 0.322 121.669 121.300 0.079 0.000 2.170 148 W HA 0.130 4.790 4.660 0.000 0.000 0.336 148 W C 1.632 178.167 176.519 0.026 0.000 1.283 148 W CA -0.637 56.755 57.345 0.078 0.000 1.224 148 W CB 0.633 30.139 29.460 0.076 0.000 1.132 148 W HN 0.374 nan 8.180 nan 0.000 0.571 149 C N 2.504 121.965 119.300 0.268 0.000 2.507 149 C HA 0.210 4.670 4.460 0.000 0.000 0.280 149 C C 0.566 175.242 174.990 -0.523 0.000 1.345 149 C CA 0.161 59.074 59.018 -0.177 0.000 1.736 149 C CB -1.054 26.550 27.740 -0.227 0.000 2.060 149 C HN 0.446 nan 8.230 nan 0.000 0.498 150 F N 0.080 120.102 119.950 0.120 0.000 2.561 150 F HA 0.617 5.144 4.527 0.000 0.000 0.321 150 F C 0.146 175.961 175.800 0.025 0.000 1.065 150 F CA -0.700 57.323 58.000 0.039 0.000 0.934 150 F CB 1.390 40.400 39.000 0.017 0.000 1.215 150 F HN 0.050 nan 8.300 nan 0.000 0.471 151 V N -1.508 118.515 119.914 0.182 0.000 3.158 151 V HA 0.642 4.762 4.120 0.000 0.000 0.311 151 V C -0.971 175.154 176.094 0.051 0.000 1.181 151 V CA -1.491 60.853 62.300 0.074 0.000 1.054 151 V CB 1.888 33.741 31.823 0.050 0.000 1.085 151 V HN 0.672 nan 8.190 nan 0.000 0.446 152 K N 1.120 121.524 120.400 0.007 0.000 2.144 152 K HA 0.586 4.906 4.320 0.000 0.000 0.270 152 K C 0.654 177.256 176.600 0.003 0.000 1.005 152 K CA 0.131 56.416 56.287 -0.004 0.000 0.932 152 K CB 1.341 33.826 32.500 -0.025 0.000 1.021 152 K HN 1.117 nan 8.250 nan 0.000 0.462 153 G N 0.000 108.801 108.800 0.001 0.000 5.446 153 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 153 G CA 0.000 45.101 45.100 0.002 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925