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 2cme_1_H DATA FIRST_RESID 10 DATA SEQUENCE PPALHLVDPQ IQLTITXXXX XXXXXXXXXD PKVYPIILRL GSNLSLSMAR DATA SEQUENCE RNLDSLEARA FQSTPIVVQM TKLATTEELP DEFVVVTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.307 177.300 0.012 0.000 1.155 10 P CA 0.000 63.112 63.100 0.020 0.000 0.800 10 P CB 0.000 31.720 31.700 0.032 0.000 0.726 11 P HA 0.799 nan 4.420 nan 0.000 0.310 11 P C -1.926 175.353 177.300 -0.035 0.000 1.363 11 P CA -0.729 62.380 63.100 0.014 0.000 1.157 11 P CB 1.857 33.577 31.700 0.033 0.000 1.681 12 A N 1.731 124.504 122.820 -0.079 0.000 2.290 12 A HA 0.521 4.841 4.320 0.000 0.000 0.310 12 A C 0.101 177.392 177.584 -0.488 0.000 1.202 12 A CA -0.784 51.110 52.037 -0.238 0.000 0.837 12 A CB 0.034 18.894 19.000 -0.233 0.000 1.139 12 A HN 0.596 nan 8.150 nan 0.000 0.509 13 L N 4.107 125.120 121.223 -0.350 0.000 2.513 13 L HA 0.126 4.466 4.340 0.000 0.000 0.272 13 L C -0.181 176.412 176.870 -0.463 0.000 1.187 13 L CA 0.265 54.920 54.840 -0.307 0.000 0.895 13 L CB -0.055 41.900 42.059 -0.174 0.000 1.147 13 L HN 0.640 nan 8.230 nan 0.000 0.483 14 H N 4.833 123.874 119.070 -0.048 0.000 2.587 14 H HA 0.225 4.781 4.556 0.000 0.000 0.325 14 H C -0.456 174.832 175.328 -0.066 0.000 1.012 14 H CA -0.758 55.261 56.048 -0.047 0.000 1.213 14 H CB 2.445 32.189 29.762 -0.030 0.000 1.431 14 H HN 0.354 nan 8.280 nan 0.000 0.492 15 L N 5.297 126.539 121.223 0.031 0.000 2.325 15 L HA 0.157 4.497 4.340 0.000 0.000 0.284 15 L C -0.508 176.363 176.870 0.002 0.000 1.089 15 L CA -0.316 54.508 54.840 -0.028 0.000 0.836 15 L CB 0.380 42.403 42.059 -0.060 0.000 1.184 15 L HN 0.269 nan 8.230 nan 0.000 0.444 16 V N 5.762 125.675 119.914 -0.000 0.000 2.372 16 V HA 0.050 4.170 4.120 0.000 0.000 0.261 16 V C 0.071 176.169 176.094 0.006 0.000 1.055 16 V CA -0.799 61.506 62.300 0.009 0.000 0.930 16 V CB 0.613 32.446 31.823 0.017 0.000 1.031 16 V HN 0.757 nan 8.190 nan 0.000 0.479 17 D N 8.312 128.714 120.400 0.004 0.000 2.631 17 D HA -0.091 4.549 4.640 0.000 0.000 0.225 17 D C -1.104 175.202 176.300 0.010 0.000 1.189 17 D CA -0.395 53.607 54.000 0.004 0.000 0.871 17 D CB 0.215 41.017 40.800 0.003 0.000 1.224 17 D HN 0.331 nan 8.370 nan 0.000 0.510 18 P HA -0.260 nan 4.420 nan 0.000 0.221 18 P C 1.154 178.463 177.300 0.015 0.000 1.145 18 P CA 1.389 64.498 63.100 0.014 0.000 0.795 18 P CB 0.061 31.767 31.700 0.009 0.000 0.775 19 Q N 0.269 120.076 119.800 0.012 0.000 2.152 19 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 19 Q C 0.741 176.750 176.000 0.016 0.000 0.985 19 Q CA 1.147 56.957 55.803 0.011 0.000 0.863 19 Q CB -0.780 27.963 28.738 0.008 0.000 0.904 19 Q HN 0.299 nan 8.270 nan 0.000 0.422 20 I N 1.124 121.706 120.570 0.019 0.000 2.436 20 I HA 0.348 4.518 4.170 0.000 0.000 0.289 20 I C -0.623 175.517 176.117 0.038 0.000 1.010 20 I CA -0.744 60.571 61.300 0.026 0.000 1.098 20 I CB 1.919 39.932 38.000 0.022 0.000 1.266 20 I HN 0.093 nan 8.210 nan 0.000 0.434 21 Q N 4.556 124.385 119.800 0.048 0.000 2.435 21 Q HA 0.487 4.827 4.340 0.000 0.000 0.282 21 Q C -1.449 174.603 176.000 0.086 0.000 1.020 21 Q CA -1.110 54.737 55.803 0.073 0.000 0.820 21 Q CB 3.157 31.940 28.738 0.075 0.000 1.436 21 Q HN 0.373 nan 8.270 nan 0.000 0.395 22 L N 0.699 121.994 121.223 0.119 0.000 2.466 22 L HA 0.427 4.767 4.340 0.000 0.000 0.257 22 L C -0.329 176.637 176.870 0.160 0.000 1.189 22 L CA 0.876 55.786 54.840 0.117 0.000 0.813 22 L CB 1.214 43.335 42.059 0.102 0.000 1.118 22 L HN 0.678 nan 8.230 nan 0.000 0.471 23 T N 3.421 118.052 114.554 0.128 0.000 3.031 23 T HA 0.486 4.836 4.350 0.000 0.000 0.305 23 T C -0.710 174.060 174.700 0.116 0.000 0.985 23 T CA -0.406 61.776 62.100 0.137 0.000 1.008 23 T CB 0.787 69.704 68.868 0.083 0.000 1.005 23 T HN 0.162 nan 8.240 nan 0.000 0.444 24 I N 3.270 123.940 120.570 0.168 0.000 2.499 24 I HA 0.316 4.486 4.170 0.000 0.000 0.296 24 I C 1.736 177.909 176.117 0.094 0.000 0.992 24 I CA -0.770 60.596 61.300 0.109 0.000 1.297 24 I CB 0.656 38.734 38.000 0.129 0.000 1.410 24 I HN 0.778 nan 8.210 nan 0.000 0.507 40 P HA -0.233 nan 4.420 nan 0.000 0.018 40 P C -0.968 176.336 177.300 0.006 0.000 0.564 40 P CA 0.966 64.078 63.100 0.019 0.000 1.029 40 P CB -0.327 31.376 31.700 0.005 0.000 1.891 41 K N 0.701 121.131 120.400 0.050 0.000 2.296 41 K HA 0.315 4.635 4.320 0.000 0.000 0.257 41 K C -0.285 176.354 176.600 0.064 0.000 1.088 41 K CA -0.687 55.622 56.287 0.036 0.000 0.980 41 K CB 0.949 33.610 32.500 0.269 0.000 1.430 41 K HN -0.058 nan 8.250 nan 0.000 0.441 42 V N 4.525 124.357 119.914 -0.137 0.000 2.333 42 V HA 0.254 4.374 4.120 0.000 0.000 0.274 42 V C -0.807 175.206 176.094 -0.136 0.000 1.028 42 V CA -0.808 61.478 62.300 -0.023 0.000 0.851 42 V CB -0.157 31.655 31.823 -0.018 0.000 1.000 42 V HN 0.463 nan 8.190 nan 0.000 0.456 43 Y N 6.519 126.849 120.300 0.051 0.000 2.364 43 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 43 Y C -1.945 174.009 175.900 0.090 0.000 0.975 43 Y CA -3.371 54.777 58.100 0.081 0.000 1.089 43 Y CB 1.435 39.949 38.460 0.090 0.000 1.192 43 Y HN 0.421 nan 8.280 nan 0.000 0.454 44 P HA 0.093 nan 4.420 nan 0.000 0.271 44 P C -0.516 176.879 177.300 0.157 0.000 1.238 44 P CA 0.212 63.397 63.100 0.143 0.000 0.794 44 P CB 1.387 33.139 31.700 0.088 0.000 0.959 45 I N 0.664 121.282 120.570 0.080 0.000 2.406 45 I HA 0.332 4.502 4.170 0.000 0.000 0.290 45 I C 0.162 176.288 176.117 0.014 0.000 0.999 45 I CA -0.871 60.472 61.300 0.072 0.000 1.124 45 I CB 1.450 39.487 38.000 0.061 0.000 1.289 45 I HN 0.075 nan 8.210 nan 0.000 0.441 46 I N 6.763 127.343 120.570 0.017 0.000 2.493 46 I HA 0.490 4.660 4.170 0.000 0.000 0.298 46 I C -0.334 175.803 176.117 0.033 0.000 0.998 46 I CA -0.697 60.582 61.300 -0.034 0.000 1.137 46 I CB 1.840 39.756 38.000 -0.139 0.000 1.310 46 I HN 0.373 nan 8.210 nan 0.000 0.445 47 L N 5.598 126.853 121.223 0.053 0.000 2.356 47 L HA 0.525 4.865 4.340 0.000 0.000 0.277 47 L C 0.664 177.591 176.870 0.095 0.000 0.996 47 L CA -0.660 54.231 54.840 0.085 0.000 0.822 47 L CB 1.845 43.968 42.059 0.107 0.000 1.256 47 L HN 0.438 nan 8.230 nan 0.000 0.413 48 R N 3.977 124.518 120.500 0.069 0.000 3.782 48 R HA 0.156 4.496 4.340 0.000 0.000 0.291 48 R C -0.245 176.098 176.300 0.071 0.000 1.539 48 R CA -0.772 55.361 56.100 0.054 0.000 1.345 48 R CB 0.185 30.507 30.300 0.036 0.000 1.408 48 R HN 0.493 nan 8.270 nan 0.000 0.654 49 L N -0.731 120.566 121.223 0.123 0.000 2.878 49 L HA -0.010 4.330 4.340 0.000 0.000 0.285 49 L C 0.770 177.681 176.870 0.068 0.000 1.090 49 L CA 0.827 55.726 54.840 0.098 0.000 1.030 49 L CB -1.006 41.126 42.059 0.122 0.000 1.431 49 L HN 0.247 nan 8.230 nan 0.000 0.456 50 G N 3.785 112.609 108.800 0.040 0.000 2.486 50 G HA2 0.077 4.037 3.960 0.000 0.000 0.210 50 G HA3 0.077 4.037 3.960 0.000 0.000 0.210 50 G C 0.663 175.576 174.900 0.022 0.000 1.168 50 G CA 0.604 45.722 45.100 0.029 0.000 0.820 50 G HN 0.831 nan 8.290 nan 0.000 0.544 51 S N -0.549 115.160 115.700 0.016 0.000 2.667 51 S HA 0.529 4.999 4.470 0.000 0.000 0.292 51 S C -0.486 174.115 174.600 0.001 0.000 1.108 51 S CA -0.845 57.359 58.200 0.007 0.000 0.992 51 S CB 1.438 64.640 63.200 0.003 0.000 1.269 51 S HN 0.056 nan 8.310 nan 0.000 0.528 52 N N 0.579 119.275 118.700 -0.008 0.000 2.664 52 N HA 0.358 5.098 4.740 0.000 0.000 0.257 52 N C -1.471 174.027 175.510 -0.019 0.000 1.108 52 N CA -0.274 52.763 53.050 -0.021 0.000 0.822 52 N CB 0.512 38.982 38.487 -0.029 0.000 1.199 52 N HN 0.391 nan 8.380 nan 0.000 0.529 53 L N 0.968 122.181 121.223 -0.016 0.000 2.516 53 L HA 0.043 4.383 4.340 0.000 0.000 0.288 53 L C 1.063 177.922 176.870 -0.017 0.000 1.246 53 L CA 0.877 55.709 54.840 -0.013 0.000 0.844 53 L CB 0.374 42.428 42.059 -0.008 0.000 1.106 53 L HN 0.323 nan 8.230 nan 0.000 0.509 54 S N 2.024 117.716 115.700 -0.013 0.000 2.503 54 S HA 0.799 5.269 4.470 0.000 0.000 0.301 54 S C -1.176 173.418 174.600 -0.009 0.000 1.087 54 S CA -0.646 57.546 58.200 -0.013 0.000 1.042 54 S CB 1.081 64.275 63.200 -0.011 0.000 1.043 54 S HN 0.445 nan 8.310 nan 0.000 0.489 55 L N 3.568 124.786 121.223 -0.007 0.000 2.408 55 L HA 0.850 5.190 4.340 0.000 0.000 0.268 55 L C -1.140 175.731 176.870 0.000 0.000 0.986 55 L CA 0.113 54.951 54.840 -0.003 0.000 0.820 55 L CB 2.022 44.081 42.059 -0.001 0.000 1.303 55 L HN 0.763 nan 8.230 nan 0.000 0.411 56 S N 3.913 119.616 115.700 0.004 0.000 2.556 56 S HA 0.724 5.194 4.470 0.000 0.000 0.271 56 S C -0.921 173.690 174.600 0.018 0.000 1.135 56 S CA -0.729 57.477 58.200 0.010 0.000 0.858 56 S CB 1.656 64.861 63.200 0.009 0.000 1.114 56 S HN 0.701 nan 8.310 nan 0.000 0.468 57 M N 2.562 122.177 119.600 0.024 0.000 2.209 57 M HA 0.775 5.255 4.480 0.000 0.000 0.355 57 M C -0.632 175.698 176.300 0.051 0.000 1.171 57 M CA -0.476 54.844 55.300 0.033 0.000 1.069 57 M CB 0.644 33.261 32.600 0.028 0.000 1.622 57 M HN 0.942 nan 8.290 nan 0.000 0.459 58 A N 5.349 128.213 122.820 0.074 0.000 2.374 58 A HA 0.994 5.314 4.320 0.000 0.000 0.317 58 A C -1.048 176.625 177.584 0.149 0.000 1.094 58 A CA -0.833 51.281 52.037 0.129 0.000 0.765 58 A CB 1.196 20.292 19.000 0.160 0.000 1.268 58 A HN 0.872 nan 8.150 nan 0.000 0.438 59 R N 0.817 121.404 120.500 0.145 0.000 2.626 59 R HA 0.461 4.801 4.340 0.000 0.000 0.274 59 R C -0.865 175.362 176.300 -0.121 0.000 1.031 59 R CA -0.934 55.191 56.100 0.041 0.000 0.898 59 R CB 1.545 31.848 30.300 0.004 0.000 1.222 59 R HN 0.668 nan 8.270 nan 0.000 0.455 60 R N 1.421 121.734 120.500 -0.311 0.000 2.570 60 R HA 0.006 4.346 4.340 0.000 0.000 0.277 60 R C -0.065 176.050 176.300 -0.308 0.000 1.039 60 R CA -0.161 55.596 56.100 -0.573 0.000 1.065 60 R CB 0.337 30.352 30.300 -0.476 0.000 0.964 60 R HN 0.505 nan 8.270 nan 0.000 0.428 61 N N 3.753 122.274 118.700 -0.299 0.000 2.807 61 N HA 0.042 4.782 4.740 0.000 0.000 0.259 61 N C 0.397 175.828 175.510 -0.131 0.000 1.149 61 N CA 0.016 52.975 53.050 -0.151 0.000 1.042 61 N CB 0.063 38.491 38.487 -0.099 0.000 1.367 61 N HN 0.515 nan 8.380 nan 0.000 0.516 62 L N 0.897 122.052 121.223 -0.114 0.000 2.592 62 L HA 0.180 4.520 4.340 0.000 0.000 0.227 62 L C 0.446 177.282 176.870 -0.056 0.000 1.127 62 L CA 0.242 55.031 54.840 -0.087 0.000 0.884 62 L CB -0.063 41.947 42.059 -0.082 0.000 1.065 62 L HN 0.474 nan 8.230 nan 0.000 0.457 63 D N -3.161 117.210 120.400 -0.049 0.000 2.469 63 D HA 0.086 4.726 4.640 0.000 0.000 0.215 63 D C 0.629 176.912 176.300 -0.028 0.000 1.154 63 D CA -0.115 53.864 54.000 -0.033 0.000 0.832 63 D CB 0.616 41.399 40.800 -0.028 0.000 1.008 63 D HN 0.006 nan 8.370 nan 0.000 0.506 64 S N -0.178 115.503 115.700 -0.032 0.000 2.776 64 S HA 0.640 5.110 4.470 0.000 0.000 0.292 64 S C -0.581 174.005 174.600 -0.023 0.000 1.187 64 S CA -0.781 57.405 58.200 -0.023 0.000 0.834 64 S CB 0.871 64.059 63.200 -0.020 0.000 1.199 64 S HN 0.346 nan 8.310 nan 0.000 0.514 65 L N -0.559 120.656 121.223 -0.014 0.000 3.699 65 L HA 0.597 4.937 4.340 0.000 0.000 0.344 65 L C 1.076 177.945 176.870 -0.001 0.000 1.196 65 L CA -0.265 54.570 54.840 -0.009 0.000 1.202 65 L CB -0.055 42.000 42.059 -0.007 0.000 1.592 65 L HN 0.605 nan 8.230 nan 0.000 0.631 66 E N 1.873 122.072 120.200 -0.001 0.000 2.413 66 E HA 0.318 4.668 4.350 0.000 0.000 0.203 66 E C 0.853 177.457 176.600 0.006 0.000 0.957 66 E CA 0.494 56.896 56.400 0.003 0.000 0.950 66 E CB 0.339 30.040 29.700 0.002 0.000 0.957 66 E HN 0.395 nan 8.360 nan 0.000 0.497 67 A N 2.203 125.024 122.820 0.002 0.000 2.371 67 A HA 0.296 4.616 4.320 0.000 0.000 0.257 67 A C 0.242 177.835 177.584 0.017 0.000 1.089 67 A CA -0.446 51.594 52.037 0.006 0.000 0.794 67 A CB 0.090 19.088 19.000 -0.003 0.000 1.029 67 A HN 0.085 nan 8.150 nan 0.000 0.488 68 R N 1.119 121.637 120.500 0.030 0.000 2.538 68 R HA 0.001 4.341 4.340 0.000 0.000 0.273 68 R C 1.593 177.939 176.300 0.077 0.000 0.967 68 R CA 0.401 56.535 56.100 0.057 0.000 1.101 68 R CB 0.169 30.508 30.300 0.065 0.000 0.908 68 R HN 0.897 nan 8.270 nan 0.000 0.411 69 A N 4.287 127.182 122.820 0.125 0.000 1.929 69 A HA -0.208 4.112 4.320 0.000 0.000 0.221 69 A C 0.347 178.002 177.584 0.119 0.000 1.211 69 A CA 1.534 53.677 52.037 0.177 0.000 0.657 69 A CB -0.301 18.908 19.000 0.349 0.000 0.827 69 A HN 0.518 nan 8.150 nan 0.000 0.462 70 F N -2.130 117.821 119.950 0.001 0.000 2.577 70 F HA 0.458 4.985 4.527 -0.000 0.000 0.318 70 F C 0.191 175.992 175.800 0.000 0.000 1.065 70 F CA -1.080 56.920 58.000 0.001 0.000 0.929 70 F CB 1.550 40.550 39.000 0.001 0.000 1.237 70 F HN 0.141 nan 8.300 nan 0.000 0.468 71 Q N 2.001 121.884 119.800 0.138 0.000 2.360 71 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 71 Q C -0.922 175.131 176.000 0.089 0.000 0.975 71 Q CA -0.104 55.749 55.803 0.082 0.000 0.912 71 Q CB 1.479 30.237 28.738 0.034 0.000 1.212 71 Q HN 0.665 nan 8.270 nan 0.000 0.452 72 S N 3.436 119.179 115.700 0.072 0.000 2.410 72 S HA 0.325 4.795 4.470 0.000 0.000 0.304 72 S C -0.733 173.888 174.600 0.034 0.000 1.095 72 S CA -0.322 57.909 58.200 0.053 0.000 1.089 72 S CB 0.392 63.617 63.200 0.041 0.000 0.968 72 S HN 0.556 nan 8.310 nan 0.000 0.480 73 T N 7.803 122.375 114.554 0.030 0.000 3.145 73 T HA 0.344 4.694 4.350 0.000 0.000 0.362 73 T C -2.626 172.083 174.700 0.016 0.000 1.340 73 T CA -1.244 60.869 62.100 0.021 0.000 1.069 73 T CB 0.777 69.656 68.868 0.020 0.000 1.129 73 T HN 0.402 nan 8.240 nan 0.000 0.585 74 P HA 0.043 nan 4.420 nan 0.000 0.264 74 P C -0.424 176.879 177.300 0.006 0.000 1.173 74 P CA 0.231 63.335 63.100 0.007 0.000 0.761 74 P CB 0.382 32.084 31.700 0.003 0.000 0.794 75 I N 2.319 122.891 120.570 0.004 0.000 2.412 75 I HA 0.226 4.396 4.170 0.000 0.000 0.296 75 I C 0.266 176.382 176.117 -0.001 0.000 0.987 75 I CA -1.072 60.230 61.300 0.003 0.000 1.180 75 I CB 1.885 39.889 38.000 0.006 0.000 1.340 75 I HN 0.060 nan 8.210 nan 0.000 0.455 76 V N 8.256 128.169 119.914 -0.002 0.000 2.387 76 V HA 0.212 4.332 4.120 0.000 0.000 0.260 76 V C -0.057 176.033 176.094 -0.007 0.000 1.054 76 V CA -0.158 62.139 62.300 -0.006 0.000 0.967 76 V CB 1.003 32.823 31.823 -0.005 0.000 1.036 76 V HN 0.453 nan 8.190 nan 0.000 0.481 77 V N 7.060 126.967 119.914 -0.012 0.000 2.385 77 V HA 0.264 4.384 4.120 0.000 0.000 0.269 77 V C 0.626 176.709 176.094 -0.018 0.000 1.043 77 V CA -0.302 61.989 62.300 -0.014 0.000 0.906 77 V CB 1.135 32.946 31.823 -0.020 0.000 0.995 77 V HN 0.953 nan 8.190 nan 0.000 0.467 78 Q N 4.958 124.751 119.800 -0.011 0.000 2.297 78 Q HA 0.299 4.639 4.340 0.000 0.000 0.265 78 Q C 0.445 176.439 176.000 -0.009 0.000 0.904 78 Q CA -0.174 55.622 55.803 -0.011 0.000 0.969 78 Q CB -0.239 28.496 28.738 -0.005 0.000 1.115 78 Q HN 0.832 nan 8.270 nan 0.000 0.433 79 M N -1.575 118.016 119.600 -0.015 0.000 2.247 79 M HA 0.146 4.626 4.480 0.000 0.000 0.318 79 M C -0.301 176.005 176.300 0.011 0.000 1.054 79 M CA 0.646 55.943 55.300 -0.005 0.000 1.117 79 M CB 0.409 32.996 32.600 -0.021 0.000 1.515 79 M HN -0.075 nan 8.290 nan 0.000 0.442 80 T N 1.701 116.280 114.554 0.041 0.000 2.855 80 T HA 0.410 4.760 4.350 0.000 0.000 0.281 80 T C -0.356 174.425 174.700 0.135 0.000 1.007 80 T CA -0.954 61.181 62.100 0.058 0.000 1.009 80 T CB 1.551 70.433 68.868 0.022 0.000 0.983 80 T HN 0.555 nan 8.240 nan 0.000 0.455 81 K N 3.034 123.531 120.400 0.161 0.000 2.172 81 K HA 0.432 4.752 4.320 0.000 0.000 0.276 81 K C -0.896 175.697 176.600 -0.012 0.000 1.013 81 K CA -0.526 55.851 56.287 0.150 0.000 0.913 81 K CB 0.580 33.196 32.500 0.193 0.000 1.055 81 K HN 0.567 nan 8.250 nan 0.000 0.461 82 L N 2.946 124.107 121.223 -0.102 0.000 2.334 82 L HA 0.383 4.723 4.340 0.000 0.000 0.275 82 L C 0.948 177.771 176.870 -0.078 0.000 1.036 82 L CA -0.420 54.369 54.840 -0.085 0.000 0.807 82 L CB 1.769 43.766 42.059 -0.104 0.000 1.231 82 L HN 0.824 nan 8.230 nan 0.000 0.438 83 A N 1.405 124.195 122.820 -0.050 0.000 1.969 83 A HA 0.115 4.435 4.320 0.000 0.000 0.205 83 A C 0.877 178.441 177.584 -0.033 0.000 1.364 83 A CA 0.421 52.435 52.037 -0.038 0.000 0.756 83 A CB 0.363 19.349 19.000 -0.024 0.000 0.988 83 A HN 0.583 nan 8.150 nan 0.000 0.490 84 T N -1.214 113.322 114.554 -0.029 0.000 2.823 84 T HA 0.389 4.739 4.350 0.000 0.000 0.279 84 T C 0.655 175.341 174.700 -0.023 0.000 0.998 84 T CA 0.369 62.457 62.100 -0.020 0.000 0.994 84 T CB 1.371 70.232 68.868 -0.012 0.000 0.960 84 T HN 0.114 nan 8.240 nan 0.000 0.448 85 T N 2.717 117.264 114.554 -0.012 0.000 3.163 85 T HA 0.020 4.370 4.350 0.000 0.000 0.260 85 T C 1.391 176.098 174.700 0.012 0.000 1.156 85 T CA 1.069 63.168 62.100 -0.001 0.000 1.072 85 T CB -0.198 68.684 68.868 0.023 0.000 0.937 85 T HN 0.776 nan 8.240 nan 0.000 0.528 86 E N 0.171 120.375 120.200 0.006 0.000 2.435 86 E HA -0.018 4.332 4.350 0.000 0.000 0.195 86 E C 1.608 178.212 176.600 0.007 0.000 1.029 86 E CA 0.478 56.886 56.400 0.013 0.000 0.865 86 E CB 0.179 29.885 29.700 0.009 0.000 0.833 86 E HN 0.616 nan 8.360 nan 0.000 0.510 87 E N 0.041 120.234 120.200 -0.010 0.000 2.427 87 E HA 0.019 4.369 4.350 0.000 0.000 0.196 87 E C 0.207 176.789 176.600 -0.030 0.000 1.028 87 E CA -0.009 56.379 56.400 -0.020 0.000 0.864 87 E CB 0.287 29.967 29.700 -0.033 0.000 0.813 87 E HN 0.265 nan 8.360 nan 0.000 0.514 88 L N 1.629 122.836 121.223 -0.028 0.000 2.439 88 L HA 0.259 4.599 4.340 0.000 0.000 0.261 88 L C -1.865 175.046 176.870 0.067 0.000 1.153 88 L CA -1.981 52.834 54.840 -0.042 0.000 0.808 88 L CB -0.005 42.009 42.059 -0.074 0.000 1.126 88 L HN -0.161 nan 8.230 nan 0.000 0.460 89 P HA 0.167 nan 4.420 nan 0.000 0.279 89 P C -0.526 176.939 177.300 0.276 0.000 1.282 89 P CA -0.441 62.767 63.100 0.181 0.000 0.788 89 P CB 0.625 32.442 31.700 0.195 0.000 1.139 90 D N -1.318 119.186 120.400 0.173 0.000 2.333 90 D HA 0.032 4.672 4.640 0.000 0.000 0.208 90 D C -0.041 176.287 176.300 0.047 0.000 0.984 90 D CA 1.011 55.077 54.000 0.110 0.000 0.873 90 D CB 0.285 41.117 40.800 0.054 0.000 0.935 90 D HN 0.337 nan 8.370 nan 0.000 0.521 91 E N -0.387 119.871 120.200 0.097 0.000 2.274 91 E HA 0.393 4.743 4.350 0.000 0.000 0.269 91 E C -1.268 175.468 176.600 0.227 0.000 0.891 91 E CA -0.657 55.756 56.400 0.021 0.000 0.784 91 E CB 1.864 31.616 29.700 0.087 0.000 1.225 91 E HN -0.011 nan 8.360 nan 0.000 0.412 92 F N 0.172 120.254 119.950 0.219 0.000 2.779 92 F HA 0.668 5.196 4.527 0.000 0.000 0.316 92 F C -1.183 174.670 175.800 0.089 0.000 1.164 92 F CA -1.239 56.893 58.000 0.221 0.000 0.924 92 F CB 0.310 39.382 39.000 0.120 0.000 1.348 92 F HN 0.097 nan 8.300 nan 0.000 0.467 93 V N -0.328 119.806 119.914 0.367 0.000 2.769 93 V HA 0.918 5.038 4.120 0.000 0.000 0.312 93 V C -1.172 175.086 176.094 0.273 0.000 1.058 93 V CA -1.037 61.348 62.300 0.140 0.000 0.952 93 V CB 1.393 33.215 31.823 -0.003 0.000 1.019 93 V HN 0.851 nan 8.190 nan 0.000 0.445 94 V N 4.010 124.024 119.914 0.165 0.000 2.409 94 V HA 0.337 4.457 4.120 0.000 0.000 0.290 94 V C -0.036 176.105 176.094 0.077 0.000 1.017 94 V CA -0.518 61.877 62.300 0.158 0.000 0.841 94 V CB 1.631 33.566 31.823 0.187 0.000 1.003 94 V HN 0.793 nan 8.190 nan 0.000 0.426 95 V N 4.109 124.062 119.914 0.064 0.000 2.326 95 V HA 0.102 4.222 4.120 0.000 0.000 0.249 95 V C 0.899 177.017 176.094 0.040 0.000 1.114 95 V CA -0.060 62.264 62.300 0.041 0.000 1.028 95 V CB 0.307 32.152 31.823 0.037 0.000 1.170 95 V HN 0.946 nan 8.190 nan 0.000 0.494 96 T N 4.578 119.151 114.554 0.033 0.000 2.771 96 T HA 0.174 4.524 4.350 0.000 0.000 0.277 96 T C 1.136 175.850 174.700 0.024 0.000 0.919 96 T CA 0.189 62.306 62.100 0.029 0.000 1.163 96 T CB 0.560 69.441 68.868 0.021 0.000 0.876 96 T HN 0.822 nan 8.240 nan 0.000 0.545 97 A N 4.188 127.026 122.820 0.029 0.000 2.855 97 A HA 0.035 4.355 4.320 0.000 0.000 0.246 97 A C 1.150 178.744 177.584 0.017 0.000 1.871 97 A CA 0.238 52.289 52.037 0.024 0.000 1.569 97 A CB -0.675 18.344 19.000 0.032 0.000 0.836 97 A HN 0.770 nan 8.150 nan 0.000 0.625 98 K N 0.000 120.408 120.400 0.013 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.292 56.287 0.008 0.000 0.838 98 K CB 0.000 32.504 32.500 0.006 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543