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 2xvt_1_A DATA FIRST_RESID 58 DATA SEQUENCE VKNYETAVQF cWNHYKDQMD PIEKDWcDWA MISRPYSTLR DcLEHFAELF DATA SEQUENCE DLGFPNPLAE RIIFETHQIH FANcSLVQ 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.118 176.094 0.039 0.000 0.000 58 V CA 0.000 62.254 62.300 -0.076 0.000 0.000 58 V CB 0.000 31.669 31.823 -0.257 0.000 0.000 59 K N 1.443 121.854 120.400 0.019 0.000 2.373 59 K HA 0.388 4.709 4.320 0.000 0.000 0.200 59 K C 0.339 176.939 176.600 -0.000 0.000 1.054 59 K CA 0.281 56.606 56.287 0.065 0.000 1.065 59 K CB 0.781 33.294 32.500 0.023 0.000 0.886 59 K HN 0.683 nan 8.250 nan 0.000 0.546 60 N N -1.291 117.249 118.700 -0.266 0.000 3.308 60 N HA -0.018 4.722 4.740 0.000 0.000 0.276 60 N C -0.204 174.663 175.510 -1.073 0.000 1.533 60 N CA -0.927 51.617 53.050 -0.844 0.000 0.878 60 N CB -0.110 38.138 38.487 -0.398 0.000 1.566 60 N HN -0.132 nan 8.380 nan 0.000 0.546 61 Y N 0.115 119.708 120.300 -1.179 0.000 2.200 61 Y HA 0.076 4.626 4.550 0.000 0.000 0.290 61 Y C 1.714 177.459 175.900 -0.259 0.000 1.137 61 Y CA 1.957 59.727 58.100 -0.551 0.000 1.163 61 Y CB -0.101 38.213 38.460 -0.243 0.000 0.988 61 Y HN 0.698 nan 8.280 nan 0.000 0.518 62 E N -0.887 119.172 120.200 -0.235 0.000 2.070 62 E HA -0.246 4.104 4.350 0.000 0.000 0.197 62 E C 2.110 178.576 176.600 -0.224 0.000 1.004 62 E CA 2.347 58.615 56.400 -0.220 0.000 0.805 62 E CB -0.313 29.313 29.700 -0.124 0.000 0.744 62 E HN 0.624 nan 8.360 nan 0.000 0.451 63 T N -1.218 113.216 114.554 -0.200 0.000 2.951 63 T HA 0.082 4.432 4.350 0.000 0.000 0.268 63 T C 1.996 176.594 174.700 -0.170 0.000 1.073 63 T CA 0.792 62.812 62.100 -0.134 0.000 1.134 63 T CB -0.012 68.801 68.868 -0.091 0.000 0.884 63 T HN 0.158 nan 8.240 nan 0.000 0.479 64 A N 1.179 123.807 122.820 -0.320 0.000 1.930 64 A HA 0.139 4.459 4.320 0.000 0.000 0.217 64 A C 2.557 179.933 177.584 -0.347 0.000 1.175 64 A CA 1.267 52.979 52.037 -0.541 0.000 0.627 64 A CB -0.971 17.628 19.000 -0.668 0.000 0.815 64 A HN 0.400 nan 8.150 nan 0.000 0.443 65 V N -0.011 119.679 119.914 -0.374 0.000 2.427 65 V HA -0.228 3.892 4.120 0.000 0.000 0.248 65 V C 2.713 178.806 176.094 -0.002 0.000 1.051 65 V CA 1.895 64.054 62.300 -0.236 0.000 1.048 65 V CB -0.652 30.917 31.823 -0.423 0.000 0.666 65 V HN 0.509 nan 8.190 nan 0.000 0.456 66 Q N -0.878 118.920 119.800 -0.002 0.000 2.084 66 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 66 Q C 2.087 178.219 176.000 0.220 0.000 0.978 66 Q CA 1.852 57.729 55.803 0.123 0.000 0.844 66 Q CB -0.601 28.179 28.738 0.070 0.000 0.898 66 Q HN 0.673 nan 8.270 nan 0.000 0.426 67 F N 0.735 120.693 119.950 0.013 0.000 2.069 67 F HA -0.300 4.227 4.527 0.000 0.000 0.298 67 F C 2.369 178.261 175.800 0.152 0.000 1.113 67 F CA 1.620 59.659 58.000 0.065 0.000 1.214 67 F CB -0.481 38.472 39.000 -0.078 0.000 0.978 67 F HN 0.066 nan 8.300 nan 0.000 0.474 68 c N 0.398 119.190 118.600 0.319 0.000 2.413 68 c HA -0.256 4.314 4.570 0.000 0.000 0.276 68 c C 2.695 176.916 174.090 0.219 0.000 1.236 68 c CA 1.073 57.549 56.329 0.246 0.000 1.735 68 c CB -1.896 40.775 42.510 0.270 0.000 2.031 68 c HN 0.821 nan 8.230 nan 0.000 0.474 69 W N 1.903 123.244 121.300 0.069 0.000 2.363 69 W HA -0.113 4.547 4.660 0.000 0.000 0.296 69 W C 1.899 178.495 176.519 0.129 0.000 1.212 69 W CA 1.329 58.736 57.345 0.103 0.000 1.260 69 W CB -0.470 29.027 29.460 0.062 0.000 1.131 69 W HN 0.401 nan 8.180 nan 0.000 0.530 70 N N -0.495 118.220 118.700 0.025 0.000 2.216 70 N HA -0.163 4.577 4.740 0.000 0.000 0.183 70 N C 1.547 176.943 175.510 -0.191 0.000 1.017 70 N CA 1.246 54.218 53.050 -0.130 0.000 0.861 70 N CB -1.149 37.302 38.487 -0.060 0.000 0.986 70 N HN 0.351 nan 8.380 nan 0.000 0.428 71 H N -1.043 117.875 119.070 -0.253 0.000 2.421 71 H HA -0.141 4.415 4.556 0.000 0.000 0.298 71 H C 1.590 176.840 175.328 -0.130 0.000 1.087 71 H CA 1.110 57.022 56.048 -0.226 0.000 1.330 71 H CB 0.060 29.656 29.762 -0.278 0.000 1.388 71 H HN 0.282 nan 8.280 nan 0.000 0.526 72 Y N 2.077 122.279 120.300 -0.164 0.000 2.153 72 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 72 Y C 2.660 178.335 175.900 -0.375 0.000 1.127 72 Y CA 1.337 59.292 58.100 -0.242 0.000 1.131 72 Y CB -0.256 38.053 38.460 -0.252 0.000 0.995 72 Y HN -0.210 nan 8.280 nan 0.000 0.505 73 K N 0.272 120.326 120.400 -0.576 0.000 2.044 73 K HA -0.205 4.115 4.320 0.000 0.000 0.210 73 K C 1.650 178.040 176.600 -0.349 0.000 1.049 73 K CA 1.789 57.732 56.287 -0.573 0.000 0.927 73 K CB -0.980 31.196 32.500 -0.540 0.000 0.713 73 K HN 0.529 nan 8.250 nan 0.000 0.443 74 D N 0.363 120.598 120.400 -0.276 0.000 2.123 74 D HA -0.142 4.498 4.640 0.000 0.000 0.196 74 D C 2.157 178.350 176.300 -0.179 0.000 0.992 74 D CA 1.300 55.177 54.000 -0.205 0.000 0.833 74 D CB -0.229 40.436 40.800 -0.224 0.000 0.954 74 D HN 0.396 nan 8.370 nan 0.000 0.455 75 Q N -0.984 118.699 119.800 -0.194 0.000 2.124 75 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 75 Q C 1.886 177.770 176.000 -0.194 0.000 0.977 75 Q CA 0.850 56.557 55.803 -0.159 0.000 0.850 75 Q CB 0.075 28.744 28.738 -0.115 0.000 0.901 75 Q HN 0.259 nan 8.270 nan 0.000 0.429 76 M N -0.034 119.354 119.600 -0.354 0.000 2.287 76 M HA -0.069 4.411 4.480 0.000 0.000 0.266 76 M C 1.186 177.537 176.300 0.087 0.000 1.079 76 M CA 1.051 56.153 55.300 -0.329 0.000 1.146 76 M CB -0.510 31.484 32.600 -1.010 0.000 1.374 76 M HN 0.051 nan 8.290 nan 0.000 0.435 77 D N 0.631 121.036 120.400 0.009 0.000 2.144 77 D HA -0.095 4.545 4.640 0.000 0.000 0.199 77 D C -0.635 175.684 176.300 0.032 0.000 0.984 77 D CA 1.334 55.405 54.000 0.118 0.000 0.834 77 D CB -1.376 39.436 40.800 0.020 0.000 0.955 77 D HN 0.308 nan 8.370 nan 0.000 0.465 78 P HA 0.007 nan 4.420 nan 0.000 0.225 78 P C 1.185 178.418 177.300 -0.111 0.000 1.156 78 P CA 0.720 63.778 63.100 -0.070 0.000 0.787 78 P CB -0.169 31.494 31.700 -0.061 0.000 0.802 79 I N -3.325 117.196 120.570 -0.082 0.000 3.731 79 I HA 0.342 4.512 4.170 0.000 0.000 0.341 79 I C 1.479 177.377 176.117 -0.365 0.000 1.532 79 I CA -0.361 60.867 61.300 -0.120 0.000 1.163 79 I CB -0.281 37.712 38.000 -0.013 0.000 1.339 79 I HN -0.221 nan 8.210 nan 0.000 0.449 80 E N 2.437 122.206 120.200 -0.718 0.000 2.077 80 E HA -0.239 4.111 4.350 0.000 0.000 0.193 80 E C 2.298 178.311 176.600 -0.979 0.000 0.989 80 E CA 2.322 57.750 56.400 -1.619 0.000 0.800 80 E CB 0.257 29.168 29.700 -1.314 0.000 0.746 80 E HN 0.587 nan 8.360 nan 0.000 0.452 81 K N -0.117 119.973 120.400 -0.516 0.000 2.286 81 K HA -0.157 4.163 4.320 0.000 0.000 0.203 81 K C 0.707 177.176 176.600 -0.218 0.000 1.045 81 K CA 1.767 57.874 56.287 -0.300 0.000 0.935 81 K CB -0.528 31.851 32.500 -0.202 0.000 0.737 81 K HN 0.287 nan 8.250 nan 0.000 0.460 82 D N -1.493 118.784 120.400 -0.205 0.000 2.440 82 D HA 0.174 4.814 4.640 0.000 0.000 0.216 82 D C 0.642 176.981 176.300 0.066 0.000 1.150 82 D CA -0.266 53.691 54.000 -0.072 0.000 0.832 82 D CB -0.219 40.557 40.800 -0.039 0.000 0.992 82 D HN 0.337 nan 8.370 nan 0.000 0.502 83 W N 0.416 121.659 121.300 -0.096 0.000 2.364 83 W HA -0.108 4.552 4.660 0.000 0.000 0.281 83 W C 1.542 177.973 176.519 -0.146 0.000 1.219 83 W CA 0.108 57.422 57.345 -0.051 0.000 1.220 83 W CB -1.037 28.399 29.460 -0.041 0.000 1.127 83 W HN 0.131 nan 8.180 nan 0.000 0.556 84 c N -0.656 117.883 118.600 -0.102 0.000 2.791 84 c HA 0.072 4.642 4.570 0.000 0.000 0.270 84 c C 0.820 174.485 174.090 -0.709 0.000 1.257 84 c CA -0.556 55.418 56.329 -0.593 0.000 1.699 84 c CB -1.151 41.136 42.510 -0.371 0.000 1.904 84 c HN 0.058 nan 8.230 nan 0.000 0.603 85 D N 0.085 120.290 120.400 -0.326 0.000 2.435 85 D HA 0.022 4.662 4.640 0.000 0.000 0.230 85 D C 0.606 176.843 176.300 -0.104 0.000 1.215 85 D CA -0.262 53.629 54.000 -0.182 0.000 0.947 85 D CB 0.048 40.812 40.800 -0.059 0.000 1.048 85 D HN 0.543 nan 8.370 nan 0.000 0.512 86 W N 3.041 124.347 121.300 0.010 0.000 2.335 86 W HA -0.254 4.406 4.660 0.000 0.000 0.311 86 W C 2.493 178.988 176.519 -0.039 0.000 1.213 86 W CA 0.808 58.123 57.345 -0.050 0.000 1.274 86 W CB -0.277 29.148 29.460 -0.059 0.000 1.148 86 W HN 0.501 nan 8.180 nan 0.000 0.498 87 A N 0.358 123.307 122.820 0.215 0.000 1.841 87 A HA -0.298 4.022 4.320 0.000 0.000 0.216 87 A C 2.046 179.693 177.584 0.105 0.000 1.199 87 A CA 2.037 54.151 52.037 0.130 0.000 0.621 87 A CB -1.198 17.861 19.000 0.098 0.000 0.835 87 A HN 0.272 nan 8.150 nan 0.000 0.445 88 M N -0.819 118.832 119.600 0.085 0.000 2.073 88 M HA -0.177 4.303 4.480 0.000 0.000 0.258 88 M C 2.019 178.379 176.300 0.100 0.000 1.070 88 M CA 2.166 57.511 55.300 0.075 0.000 1.103 88 M CB -0.738 31.894 32.600 0.052 0.000 1.321 88 M HN 0.345 nan 8.290 nan 0.000 0.405 89 I N 0.933 121.570 120.570 0.112 0.000 2.756 89 I HA -0.178 3.992 4.170 0.000 0.000 0.262 89 I C 2.402 178.633 176.117 0.190 0.000 1.225 89 I CA 1.296 62.691 61.300 0.158 0.000 1.472 89 I CB -0.369 37.742 38.000 0.185 0.000 1.094 89 I HN 0.476 nan 8.210 nan 0.000 0.454 90 S N -0.212 115.577 115.700 0.150 0.000 2.419 90 S HA -0.178 4.292 4.470 0.000 0.000 0.233 90 S C 2.183 176.921 174.600 0.231 0.000 1.016 90 S CA 0.626 58.932 58.200 0.177 0.000 0.974 90 S CB -0.483 62.790 63.200 0.122 0.000 0.786 90 S HN 0.441 nan 8.310 nan 0.000 0.492 91 R N 1.803 122.409 120.500 0.175 0.000 2.075 91 R HA -0.003 4.337 4.340 0.000 0.000 0.230 91 R C -0.547 175.864 176.300 0.185 0.000 1.140 91 R CA 1.872 58.062 56.100 0.149 0.000 0.928 91 R CB -1.542 28.821 30.300 0.104 0.000 0.834 91 R HN 0.409 nan 8.270 nan 0.000 0.429 92 P HA -0.190 nan 4.420 nan 0.000 0.218 92 P C 0.980 178.528 177.300 0.413 0.000 1.149 92 P CA 1.290 64.552 63.100 0.270 0.000 0.817 92 P CB -0.166 31.655 31.700 0.203 0.000 0.785 93 Y N 1.325 121.819 120.300 0.325 0.000 2.181 93 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 93 Y C 2.776 178.732 175.900 0.094 0.000 1.146 93 Y CA 2.145 60.379 58.100 0.223 0.000 1.164 93 Y CB -0.783 37.822 38.460 0.240 0.000 0.982 93 Y HN -0.032 nan 8.280 nan 0.000 0.515 94 S N -1.174 114.631 115.700 0.174 0.000 2.382 94 S HA -0.194 4.276 4.470 0.000 0.000 0.228 94 S C 1.942 176.526 174.600 -0.026 0.000 1.027 94 S CA 1.917 60.147 58.200 0.049 0.000 0.991 94 S CB -0.915 62.357 63.200 0.120 0.000 0.823 94 S HN 0.589 nan 8.310 nan 0.000 0.469 95 T N 2.889 117.457 114.554 0.024 0.000 2.720 95 T HA -0.087 4.263 4.350 0.000 0.000 0.268 95 T C 1.675 176.358 174.700 -0.028 0.000 1.037 95 T CA 1.533 63.642 62.100 0.014 0.000 1.144 95 T CB -0.671 68.237 68.868 0.066 0.000 0.864 95 T HN 0.386 nan 8.240 nan 0.000 0.444 96 L N 1.203 122.366 121.223 -0.099 0.000 2.012 96 L HA -0.050 4.290 4.340 0.000 0.000 0.210 96 L C 2.483 179.257 176.870 -0.159 0.000 1.073 96 L CA 1.750 56.477 54.840 -0.188 0.000 0.748 96 L CB -0.449 41.279 42.059 -0.552 0.000 0.891 96 L HN 0.064 nan 8.230 nan 0.000 0.431 97 R N -0.474 119.874 120.500 -0.254 0.000 2.081 97 R HA -0.147 4.193 4.340 0.000 0.000 0.235 97 R C 1.914 178.135 176.300 -0.131 0.000 1.131 97 R CA 1.549 57.559 56.100 -0.150 0.000 0.960 97 R CB -0.498 29.706 30.300 -0.159 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.436 98 D N 0.090 120.422 120.400 -0.112 0.000 2.144 98 D HA -0.161 4.479 4.640 0.000 0.000 0.199 98 D C 1.883 178.142 176.300 -0.069 0.000 0.984 98 D CA 0.779 54.712 54.000 -0.111 0.000 0.834 98 D CB -0.557 40.197 40.800 -0.076 0.000 0.955 98 D HN 0.184 nan 8.370 nan 0.000 0.465 99 c N 0.439 119.043 118.600 0.007 0.000 2.413 99 c HA -0.113 4.457 4.570 0.000 0.000 0.278 99 c C 2.831 177.085 174.090 0.273 0.000 1.224 99 c CA 0.491 56.915 56.329 0.159 0.000 1.732 99 c CB -1.203 41.439 42.510 0.220 0.000 2.050 99 c HN 0.306 nan 8.230 nan 0.000 0.463 100 L N 0.391 121.727 121.223 0.190 0.000 2.042 100 L HA -0.191 4.149 4.340 0.000 0.000 0.210 100 L C 2.669 179.641 176.870 0.169 0.000 1.076 100 L CA 2.313 57.317 54.840 0.273 0.000 0.749 100 L CB -0.872 41.374 42.059 0.312 0.000 0.893 100 L HN 0.545 nan 8.230 nan 0.000 0.432 101 E N -0.604 119.387 120.200 -0.349 0.000 2.076 101 E HA -0.259 4.091 4.350 0.000 0.000 0.190 101 E C 2.152 178.606 176.600 -0.243 0.000 0.979 101 E CA 0.969 56.926 56.400 -0.740 0.000 0.807 101 E CB 0.021 28.979 29.700 -1.236 0.000 0.761 101 E HN 0.492 nan 8.360 nan 0.000 0.454 102 H N -0.607 118.325 119.070 -0.230 0.000 2.319 102 H HA -0.171 4.385 4.556 0.000 0.000 0.299 102 H C 1.581 176.782 175.328 -0.212 0.000 1.092 102 H CA 2.350 58.241 56.048 -0.261 0.000 1.302 102 H CB -0.272 29.262 29.762 -0.380 0.000 1.373 102 H HN 0.169 nan 8.280 nan 0.000 0.497 103 F N 0.301 120.301 119.950 0.082 0.000 2.234 103 F HA 0.021 4.548 4.527 0.000 0.000 0.299 103 F C 2.713 178.698 175.800 0.309 0.000 1.087 103 F CA 0.890 59.018 58.000 0.212 0.000 1.340 103 F CB -0.910 38.335 39.000 0.409 0.000 1.031 103 F HN 0.365 nan 8.300 nan 0.000 0.500 104 A N 0.297 123.333 122.820 0.359 0.000 1.873 104 A HA -0.219 4.101 4.320 0.000 0.000 0.218 104 A C 2.184 179.728 177.584 -0.066 0.000 1.193 104 A CA 2.275 54.276 52.037 -0.058 0.000 0.629 104 A CB -1.065 17.945 19.000 0.016 0.000 0.826 104 A HN 0.304 nan 8.150 nan 0.000 0.447 105 E N -0.971 119.160 120.200 -0.116 0.000 2.106 105 E HA -0.137 4.213 4.350 0.000 0.000 0.192 105 E C 2.048 178.521 176.600 -0.212 0.000 0.984 105 E CA 1.028 57.332 56.400 -0.161 0.000 0.806 105 E CB -0.737 28.844 29.700 -0.199 0.000 0.750 105 E HN 0.528 nan 8.360 nan 0.000 0.458 106 L N -0.623 120.401 121.223 -0.331 0.000 2.131 106 L HA 0.002 4.342 4.340 0.000 0.000 0.210 106 L C 1.442 178.029 176.870 -0.471 0.000 1.092 106 L CA 1.676 56.247 54.840 -0.449 0.000 0.759 106 L CB -0.372 41.340 42.059 -0.578 0.000 0.903 106 L HN 0.215 nan 8.230 nan 0.000 0.435 107 F N -0.255 119.685 119.950 -0.016 0.000 2.639 107 F HA 0.183 4.710 4.527 0.000 0.000 0.300 107 F C 0.591 176.351 175.800 -0.067 0.000 1.109 107 F CA -0.672 57.322 58.000 -0.010 0.000 1.335 107 F CB -0.374 38.658 39.000 0.054 0.000 1.014 107 F HN 0.060 nan 8.300 nan 0.000 0.537 108 D N 0.941 121.351 120.400 0.017 0.000 2.837 108 D HA -0.209 4.431 4.640 0.000 0.000 0.230 108 D C -0.227 176.057 176.300 -0.026 0.000 1.152 108 D CA 0.675 54.668 54.000 -0.012 0.000 0.736 108 D CB -1.474 39.328 40.800 0.003 0.000 1.084 108 D HN 0.271 nan 8.370 nan 0.000 0.429 109 L N -0.192 120.989 121.223 -0.070 0.000 2.334 109 L HA 0.639 4.979 4.340 0.000 0.000 0.272 109 L C 1.654 178.482 176.870 -0.070 0.000 1.020 109 L CA -0.750 54.023 54.840 -0.111 0.000 0.812 109 L CB 1.497 43.393 42.059 -0.271 0.000 1.264 109 L HN -0.012 nan 8.230 nan 0.000 0.439 110 G N 0.189 108.966 108.800 -0.037 0.000 2.651 110 G HA2 0.365 4.325 3.960 0.000 0.000 0.260 110 G HA3 0.365 4.325 3.960 0.000 0.000 0.260 110 G C -1.468 173.484 174.900 0.087 0.000 1.216 110 G CA 0.008 45.118 45.100 0.017 0.000 0.913 110 G HN 0.431 nan 8.290 nan 0.000 0.535 111 F N 0.712 120.636 119.950 -0.043 0.000 2.588 111 F HA 0.512 5.039 4.527 0.000 0.000 0.314 111 F C -2.125 173.669 175.800 -0.010 0.000 1.134 111 F CA -1.709 56.279 58.000 -0.020 0.000 0.961 111 F CB 1.564 40.561 39.000 -0.005 0.000 1.239 111 F HN 0.419 nan 8.300 nan 0.000 0.448 112 P HA 0.351 nan 4.420 nan 0.000 0.272 112 P C -1.720 175.365 177.300 -0.358 0.000 1.240 112 P CA -0.239 62.299 63.100 -0.936 0.000 0.791 112 P CB 0.583 31.874 31.700 -0.681 0.000 0.978 113 N N -1.575 116.971 118.700 -0.256 0.000 2.525 113 N HA 0.393 5.133 4.740 0.000 0.000 0.270 113 N C -2.644 172.839 175.510 -0.045 0.000 1.321 113 N CA -1.735 51.265 53.050 -0.082 0.000 0.797 113 N CB 0.547 39.025 38.487 -0.015 0.000 1.529 113 N HN -0.044 nan 8.380 nan 0.000 0.491 114 P HA -0.155 nan 4.420 nan 0.000 0.215 114 P C 1.418 178.734 177.300 0.028 0.000 1.157 114 P CA 0.648 63.754 63.100 0.011 0.000 0.874 114 P CB 0.150 31.863 31.700 0.023 0.000 0.790 115 L N -0.062 121.204 121.223 0.073 0.000 1.989 115 L HA -0.151 4.189 4.340 0.000 0.000 0.211 115 L C 2.281 179.176 176.870 0.040 0.000 1.071 115 L CA 2.299 57.179 54.840 0.068 0.000 0.749 115 L CB -1.673 40.458 42.059 0.120 0.000 0.890 115 L HN -0.093 nan 8.230 nan 0.000 0.431 116 A N -0.987 121.906 122.820 0.122 0.000 1.940 116 A HA -0.243 4.077 4.320 0.000 0.000 0.219 116 A C 2.155 179.705 177.584 -0.056 0.000 1.176 116 A CA 1.891 53.986 52.037 0.097 0.000 0.631 116 A CB -0.655 18.500 19.000 0.258 0.000 0.814 116 A HN 0.648 nan 8.150 nan 0.000 0.446 117 E N -0.740 119.377 120.200 -0.138 0.000 2.106 117 E HA -0.164 4.186 4.350 0.000 0.000 0.192 117 E C 2.270 178.683 176.600 -0.311 0.000 0.984 117 E CA 0.669 56.880 56.400 -0.315 0.000 0.806 117 E CB -0.137 29.381 29.700 -0.303 0.000 0.750 117 E HN 0.356 nan 8.360 nan 0.000 0.458 118 R N 0.615 121.072 120.500 -0.072 0.000 2.091 118 R HA -0.137 4.203 4.340 0.000 0.000 0.238 118 R C 2.230 178.489 176.300 -0.067 0.000 1.136 118 R CA 0.923 57.039 56.100 0.026 0.000 0.959 118 R CB -0.521 29.779 30.300 -0.001 0.000 0.856 118 R HN 0.245 nan 8.270 nan 0.000 0.437 119 I N 0.964 121.449 120.570 -0.143 0.000 2.252 119 I HA -0.221 3.949 4.170 0.000 0.000 0.245 119 I C 2.363 178.446 176.117 -0.058 0.000 1.102 119 I CA 0.910 62.078 61.300 -0.219 0.000 1.385 119 I CB -0.889 37.017 38.000 -0.156 0.000 1.064 119 I HN -0.008 nan 8.210 nan 0.000 0.414 120 I N 0.598 121.143 120.570 -0.042 0.000 2.179 120 I HA -0.273 3.897 4.170 0.000 0.000 0.242 120 I C 2.603 178.836 176.117 0.195 0.000 1.088 120 I CA 1.575 62.924 61.300 0.081 0.000 1.357 120 I CB -1.389 36.584 38.000 -0.045 0.000 1.051 120 I HN 0.065 nan 8.210 nan 0.000 0.409 121 F N 1.301 121.343 119.950 0.154 0.000 2.216 121 F HA -0.188 4.339 4.527 0.000 0.000 0.300 121 F C 2.601 178.474 175.800 0.123 0.000 1.085 121 F CA 1.348 59.431 58.000 0.138 0.000 1.326 121 F CB -0.995 38.032 39.000 0.046 0.000 1.027 121 F HN 0.157 nan 8.300 nan 0.000 0.497 122 E N -0.107 120.206 120.200 0.188 0.000 2.051 122 E HA -0.198 4.152 4.350 0.000 0.000 0.192 122 E C 2.348 179.022 176.600 0.124 0.000 0.991 122 E CA 1.985 58.408 56.400 0.039 0.000 0.799 122 E CB -0.557 28.974 29.700 -0.281 0.000 0.748 122 E HN 0.185 nan 8.360 nan 0.000 0.449 123 T N -0.819 113.902 114.554 0.279 0.000 2.857 123 T HA -0.141 4.209 4.350 0.000 0.000 0.266 123 T C 1.586 176.293 174.700 0.011 0.000 1.048 123 T CA 1.238 63.521 62.100 0.305 0.000 1.139 123 T CB -0.357 68.921 68.868 0.683 0.000 0.874 123 T HN 0.324 nan 8.240 nan 0.000 0.455 124 H N 0.664 119.906 119.070 0.287 0.000 2.387 124 H HA -0.025 4.531 4.556 0.000 0.000 0.299 124 H C 2.527 177.945 175.328 0.151 0.000 1.099 124 H CA 1.512 57.756 56.048 0.326 0.000 1.315 124 H CB 0.085 30.070 29.762 0.371 0.000 1.380 124 H HN 0.433 nan 8.280 nan 0.000 0.513 125 Q N 0.418 120.329 119.800 0.185 0.000 2.083 125 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 125 Q C 2.579 178.562 176.000 -0.029 0.000 0.969 125 Q CA 1.077 56.933 55.803 0.087 0.000 0.838 125 Q CB 0.012 28.790 28.738 0.067 0.000 0.900 125 Q HN 0.640 nan 8.270 nan 0.000 0.436 126 I N -3.544 116.910 120.570 -0.193 0.000 2.867 126 I HA -0.039 4.131 4.170 0.000 0.000 0.265 126 I C 1.352 177.127 176.117 -0.569 0.000 1.162 126 I CA 0.913 61.999 61.300 -0.356 0.000 1.471 126 I CB -0.197 37.567 38.000 -0.394 0.000 1.123 126 I HN 0.046 nan 8.210 nan 0.000 0.440 127 H N -0.133 118.600 119.070 -0.561 0.000 2.460 127 H HA 0.254 4.810 4.556 0.000 0.000 0.297 127 H C 0.965 175.960 175.328 -0.555 0.000 1.023 127 H CA 0.987 56.408 56.048 -1.046 0.000 1.321 127 H CB 0.319 28.970 29.762 -1.852 0.000 1.455 127 H HN 0.249 nan 8.280 nan 0.000 0.539 128 F N -0.354 119.656 119.950 0.099 0.000 2.706 128 F HA 0.421 4.948 4.527 0.000 0.000 0.308 128 F C 2.090 178.048 175.800 0.265 0.000 1.095 128 F CA 0.188 58.298 58.000 0.183 0.000 1.244 128 F CB -0.168 38.964 39.000 0.219 0.000 1.063 128 F HN 0.123 nan 8.300 nan 0.000 0.582 129 A N 0.437 123.455 122.820 0.330 0.000 1.933 129 A HA -0.170 4.150 4.320 0.000 0.000 0.218 129 A C 1.945 179.674 177.584 0.242 0.000 1.175 129 A CA 1.751 53.956 52.037 0.280 0.000 0.628 129 A CB -0.603 18.508 19.000 0.185 0.000 0.814 129 A HN 0.343 nan 8.150 nan 0.000 0.444 130 N N -0.649 118.178 118.700 0.212 0.000 2.322 130 N HA 0.059 4.799 4.740 0.000 0.000 0.194 130 N C -0.493 175.124 175.510 0.178 0.000 1.126 130 N CA 0.047 53.201 53.050 0.172 0.000 0.845 130 N CB -0.112 38.455 38.487 0.133 0.000 0.976 130 N HN 0.366 nan 8.380 nan 0.000 0.475 131 c N 1.614 120.353 118.600 0.232 0.000 2.637 131 c HA 0.206 4.776 4.570 0.000 0.000 0.418 131 c C 1.178 175.445 174.090 0.295 0.000 1.319 131 c CA -0.552 55.895 56.329 0.197 0.000 1.949 131 c CB -0.036 42.527 42.510 0.088 0.000 2.639 131 c HN 0.253 nan 8.230 nan 0.000 0.594 132 S N 2.329 118.165 115.700 0.226 0.000 2.585 132 S HA 0.225 4.695 4.470 0.000 0.000 0.273 132 S C 1.003 175.857 174.600 0.423 0.000 1.339 132 S CA -0.583 57.766 58.200 0.248 0.000 1.028 132 S CB 0.503 63.798 63.200 0.159 0.000 0.906 132 S HN 0.582 nan 8.310 nan 0.000 0.528 133 L N 1.316 122.728 121.223 0.316 0.000 2.375 133 L HA 0.139 4.479 4.340 0.000 0.000 0.215 133 L C 0.072 177.087 176.870 0.241 0.000 1.108 133 L CA 0.345 55.343 54.840 0.262 0.000 0.830 133 L CB -0.136 41.952 42.059 0.048 0.000 0.959 133 L HN 0.354 nan 8.230 nan 0.000 0.457 134 V N 1.208 121.245 119.914 0.204 0.000 2.334 134 V HA 0.378 4.498 4.120 0.000 0.000 0.267 134 V C 0.756 176.963 176.094 0.188 0.000 1.040 134 V CA -0.427 61.977 62.300 0.174 0.000 0.866 134 V CB 0.365 32.248 31.823 0.100 0.000 1.019 134 V HN 0.363 nan 8.190 nan 0.000 0.468 135 Q N 0.000 119.927 119.800 0.212 0.000 2.315 135 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 135 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 135 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481