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 2v18_1_K DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 3 K N 0.484 120.859 120.400 -0.041 0.000 2.185 3 K HA 0.635 4.955 4.320 -0.000 0.000 0.271 3 K C -1.017 175.505 176.600 -0.130 0.000 1.013 3 K CA -0.235 55.971 56.287 -0.135 0.000 0.943 3 K CB 2.492 34.885 32.500 -0.179 0.000 0.998 3 K HN 0.127 nan 8.250 nan 0.000 0.468 4 V N 3.020 122.788 119.914 -0.243 0.000 2.638 4 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 4 V C -1.274 174.638 176.094 -0.304 0.000 1.052 4 V CA -0.987 61.226 62.300 -0.146 0.000 0.885 4 V CB 0.864 32.642 31.823 -0.075 0.000 0.999 4 V HN 0.578 nan 8.190 nan 0.000 0.424 5 Y N 2.287 122.578 120.300 -0.014 0.000 2.457 5 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 5 Y C 0.220 176.000 175.900 -0.200 0.000 1.119 5 Y CA -0.863 57.196 58.100 -0.069 0.000 1.143 5 Y CB 1.611 40.157 38.460 0.144 0.000 1.230 5 Y HN 0.479 nan 8.280 nan 0.000 0.469 6 K N 2.015 122.187 120.400 -0.380 0.000 2.259 6 K HA 0.483 4.802 4.320 -0.000 0.000 0.252 6 K C -1.356 174.950 176.600 -0.489 0.000 0.936 6 K CA -0.810 55.198 56.287 -0.465 0.000 0.810 6 K CB 1.022 33.147 32.500 -0.624 0.000 1.143 6 K HN 0.640 nan 8.250 nan 0.000 0.427 7 K N 2.159 122.439 120.400 -0.200 0.000 2.182 7 K HA 0.435 4.755 4.320 -0.000 0.000 0.262 7 K C -1.232 175.361 176.600 -0.011 0.000 0.957 7 K CA -0.846 55.365 56.287 -0.127 0.000 0.842 7 K CB 2.149 34.614 32.500 -0.058 0.000 1.099 7 K HN 0.202 nan 8.250 nan 0.000 0.438 8 V N 2.261 122.206 119.914 0.051 0.000 2.656 8 V HA 0.196 4.316 4.120 -0.000 0.000 0.307 8 V C -0.755 175.363 176.094 0.040 0.000 1.051 8 V CA -0.765 61.586 62.300 0.086 0.000 0.893 8 V CB 1.874 33.801 31.823 0.174 0.000 0.999 8 V HN 0.751 nan 8.190 nan 0.000 0.426 9 E N 4.756 124.976 120.200 0.033 0.000 2.081 9 E HA 0.573 4.923 4.350 -0.000 0.000 0.281 9 E C -1.386 175.223 176.600 0.016 0.000 0.986 9 E CA -0.325 56.089 56.400 0.023 0.000 0.796 9 E CB 0.834 30.549 29.700 0.025 0.000 1.085 9 E HN 0.529 nan 8.360 nan 0.000 0.398 10 L N 3.211 124.438 121.223 0.007 0.000 2.319 10 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 10 L C -0.741 176.127 176.870 -0.003 0.000 1.011 10 L CA -1.333 53.505 54.840 -0.005 0.000 0.818 10 L CB 2.095 44.141 42.059 -0.022 0.000 1.316 10 L HN 0.280 nan 8.230 nan 0.000 0.432 11 V N 0.824 120.734 119.914 -0.006 0.000 2.349 11 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 11 V C 0.420 176.507 176.094 -0.011 0.000 1.014 11 V CA -0.568 61.731 62.300 -0.002 0.000 0.826 11 V CB 1.250 33.076 31.823 0.005 0.000 1.009 11 V HN 0.863 nan 8.190 nan 0.000 0.431 12 G N 2.937 111.726 108.800 -0.019 0.000 2.372 12 G HA2 0.583 4.542 3.960 -0.000 0.000 0.283 12 G HA3 0.583 4.542 3.960 -0.000 0.000 0.283 12 G C 0.072 174.971 174.900 -0.001 0.000 1.177 12 G CA -0.023 45.062 45.100 -0.026 0.000 0.842 12 G HN 0.741 nan 8.290 nan 0.000 0.503 13 T N -1.433 113.124 114.554 0.004 0.000 2.908 13 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 13 T C -0.407 174.314 174.700 0.035 0.000 1.034 13 T CA -0.823 61.295 62.100 0.029 0.000 1.010 13 T CB 2.137 71.018 68.868 0.021 0.000 1.068 13 T HN 0.967 nan 8.240 nan 0.000 0.481 14 S N 0.252 115.998 115.700 0.076 0.000 2.543 14 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 14 S C 0.000 174.691 174.600 0.151 0.000 1.149 14 S CA -0.666 57.584 58.200 0.082 0.000 0.866 14 S CB 1.712 64.946 63.200 0.056 0.000 1.111 14 S HN 0.822 nan 8.310 nan 0.000 0.457 15 E N 1.614 121.880 120.200 0.110 0.000 2.442 15 E HA 0.029 4.378 4.350 -0.000 0.000 0.195 15 E C 0.738 177.450 176.600 0.186 0.000 1.030 15 E CA 0.435 56.908 56.400 0.122 0.000 0.869 15 E CB 0.267 29.999 29.700 0.053 0.000 0.857 15 E HN 0.625 nan 8.360 nan 0.000 0.505 16 E N 0.271 120.556 120.200 0.141 0.000 2.075 16 E HA 0.100 4.450 4.350 -0.000 0.000 0.190 16 E C 0.760 177.383 176.600 0.039 0.000 0.969 16 E CA 0.783 57.235 56.400 0.087 0.000 0.815 16 E CB 0.599 30.314 29.700 0.026 0.000 0.776 16 E HN 0.180 nan 8.360 nan 0.000 0.457 17 G N -1.700 107.048 108.800 -0.085 0.000 2.342 17 G HA2 0.165 4.125 3.960 -0.000 0.000 0.297 17 G HA3 0.165 4.125 3.960 -0.000 0.000 0.297 17 G C -0.155 174.433 174.900 -0.521 0.000 1.313 17 G CA -0.783 44.016 45.100 -0.502 0.000 0.830 17 G HN 0.022 nan 8.290 nan 0.000 0.506 18 L N -0.337 120.531 121.223 -0.591 0.000 2.027 18 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 18 L C 2.823 179.597 176.870 -0.160 0.000 1.074 18 L CA 1.591 56.243 54.840 -0.314 0.000 0.745 18 L CB -0.304 41.615 42.059 -0.233 0.000 0.898 18 L HN 0.660 nan 8.230 nan 0.000 0.433 19 E N 0.278 120.392 120.200 -0.143 0.000 2.085 19 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 19 E C 2.239 178.783 176.600 -0.093 0.000 0.994 19 E CA 1.442 57.786 56.400 -0.094 0.000 0.801 19 E CB -0.265 29.393 29.700 -0.070 0.000 0.743 19 E HN 0.460 nan 8.360 nan 0.000 0.453 20 A N 0.759 123.523 122.820 -0.093 0.000 1.933 20 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 20 A C 2.322 179.871 177.584 -0.059 0.000 1.175 20 A CA 1.711 53.709 52.037 -0.066 0.000 0.628 20 A CB -0.702 18.270 19.000 -0.047 0.000 0.814 20 A HN 0.299 nan 8.150 nan 0.000 0.444 21 A N 0.011 122.797 122.820 -0.057 0.000 1.873 21 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 21 A C 2.105 179.647 177.584 -0.071 0.000 1.186 21 A CA 1.441 53.459 52.037 -0.032 0.000 0.616 21 A CB -0.577 18.429 19.000 0.010 0.000 0.823 21 A HN 0.476 nan 8.150 nan 0.000 0.442 22 I N -0.432 120.073 120.570 -0.108 0.000 2.179 22 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 22 I C 2.716 178.704 176.117 -0.216 0.000 1.088 22 I CA 1.274 62.457 61.300 -0.194 0.000 1.357 22 I CB -0.336 37.510 38.000 -0.257 0.000 1.051 22 I HN 0.349 nan 8.210 nan 0.000 0.409 23 Q N 0.500 120.203 119.800 -0.161 0.000 2.170 23 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 23 Q C 2.457 178.395 176.000 -0.104 0.000 0.976 23 Q CA 1.708 57.432 55.803 -0.133 0.000 0.858 23 Q CB -0.354 28.330 28.738 -0.091 0.000 0.907 23 Q HN 0.591 nan 8.270 nan 0.000 0.433 24 A N 1.203 123.973 122.820 -0.084 0.000 1.877 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 24 A C 2.360 179.900 177.584 -0.073 0.000 1.186 24 A CA 1.942 53.941 52.037 -0.063 0.000 0.620 24 A CB -0.709 18.266 19.000 -0.043 0.000 0.822 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.252 122.516 122.820 -0.088 0.000 1.877 25 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 25 A C 2.172 179.692 177.584 -0.106 0.000 1.186 25 A CA 1.570 53.552 52.037 -0.091 0.000 0.620 25 A CB -0.638 18.303 19.000 -0.098 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.955 120.184 121.223 -0.140 0.000 2.141 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 26 L C 3.042 179.854 176.870 -0.097 0.000 1.094 26 L CA 0.870 55.631 54.840 -0.132 0.000 0.763 26 L CB -0.585 41.370 42.059 -0.173 0.000 0.908 26 L HN 0.444 nan 8.230 nan 0.000 0.437 27 A N 0.322 123.090 122.820 -0.087 0.000 1.933 27 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 27 A C 2.372 179.915 177.584 -0.068 0.000 1.175 27 A CA 1.719 53.715 52.037 -0.069 0.000 0.628 27 A CB -0.401 18.565 19.000 -0.058 0.000 0.814 27 A HN 0.277 nan 8.150 nan 0.000 0.444 28 R N 0.154 120.612 120.500 -0.070 0.000 2.073 28 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 28 R C 2.130 178.379 176.300 -0.085 0.000 1.120 28 R CA 1.757 57.816 56.100 -0.068 0.000 0.967 28 R CB -0.939 29.325 30.300 -0.059 0.000 0.862 28 R HN 0.349 nan 8.270 nan 0.000 0.436 29 A N 0.955 123.716 122.820 -0.099 0.000 1.908 29 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 29 A C 2.226 179.721 177.584 -0.148 0.000 1.181 29 A CA 1.745 53.702 52.037 -0.132 0.000 0.627 29 A CB -0.656 18.265 19.000 -0.131 0.000 0.818 29 A HN 0.452 nan 8.150 nan 0.000 0.445 30 R N -0.006 120.425 120.500 -0.115 0.000 2.152 30 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 30 R C 1.833 178.071 176.300 -0.103 0.000 1.117 30 R CA 1.703 57.739 56.100 -0.106 0.000 0.981 30 R CB -0.257 29.997 30.300 -0.076 0.000 0.870 30 R HN 0.494 nan 8.270 nan 0.000 0.451 31 K N -0.957 119.387 120.400 -0.092 0.000 2.209 31 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 31 K C 1.290 177.836 176.600 -0.091 0.000 1.048 31 K CA 1.679 57.919 56.287 -0.079 0.000 0.940 31 K CB 0.161 32.621 32.500 -0.066 0.000 0.729 31 K HN 0.162 nan 8.250 nan 0.000 0.451 32 T N -0.259 114.224 114.554 -0.118 0.000 2.989 32 T HA 0.244 4.593 4.350 -0.000 0.000 0.250 32 T C 0.076 174.669 174.700 -0.178 0.000 0.981 32 T CA -0.157 61.867 62.100 -0.126 0.000 0.980 32 T CB 0.547 69.346 68.868 -0.115 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.072 123.144 121.223 -0.251 0.000 2.331 33 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 33 L C -0.032 176.653 176.870 -0.308 0.000 1.022 33 L CA -0.937 53.669 54.840 -0.389 0.000 0.812 33 L CB 1.739 43.378 42.059 -0.699 0.000 1.257 33 L HN -0.081 nan 8.230 nan 0.000 0.435 34 R N 0.731 121.058 120.500 -0.290 0.000 2.787 34 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 34 R C -0.583 175.578 176.300 -0.231 0.000 0.993 34 R CA -0.935 54.955 56.100 -0.349 0.000 0.993 34 R CB 1.108 31.117 30.300 -0.484 0.000 1.155 34 R HN 0.655 nan 8.270 nan 0.000 0.486 35 H N -0.049 119.066 119.070 0.075 0.000 2.839 35 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 35 H C -0.548 174.912 175.328 0.220 0.000 1.224 35 H CA 0.288 56.424 56.048 0.148 0.000 1.144 35 H CB -1.888 27.973 29.762 0.165 0.000 1.372 35 H HN 0.424 nan 8.280 nan 0.000 0.408 36 L N 1.237 122.568 121.223 0.180 0.000 2.513 36 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 36 L C 1.354 178.361 176.870 0.229 0.000 1.187 36 L CA 0.569 55.519 54.840 0.183 0.000 0.895 36 L CB 0.437 42.529 42.059 0.055 0.000 1.147 36 L HN 0.155 nan 8.230 nan 0.000 0.483 37 D N 1.734 122.301 120.400 0.278 0.000 2.929 37 D HA 0.098 4.738 4.640 -0.000 0.000 0.291 37 D C -0.220 176.322 176.300 0.405 0.000 1.086 37 D CA 0.549 54.769 54.000 0.366 0.000 0.971 37 D CB 0.511 41.638 40.800 0.545 0.000 1.275 37 D HN 0.541 nan 8.370 nan 0.000 0.469 38 W N 1.012 122.389 121.300 0.128 0.000 3.062 38 W HA 0.588 5.248 4.660 -0.000 0.000 0.336 38 W C -1.687 174.939 176.519 0.179 0.000 1.224 38 W CA -1.346 56.043 57.345 0.072 0.000 1.159 38 W CB 0.447 29.870 29.460 -0.063 0.000 1.454 38 W HN -0.153 nan 8.180 nan 0.000 0.569 39 F N -0.096 119.905 119.950 0.085 0.000 2.620 39 F HA 0.832 5.359 4.527 -0.000 0.000 0.320 39 F C -1.053 174.833 175.800 0.144 0.000 1.069 39 F CA -1.585 56.395 58.000 -0.034 0.000 0.953 39 F CB 2.100 41.088 39.000 -0.020 0.000 1.322 39 F HN 0.480 nan 8.300 nan 0.000 0.479 40 E N 1.538 121.888 120.200 0.250 0.000 2.260 40 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 40 E C -1.593 175.136 176.600 0.215 0.000 0.887 40 E CA -1.083 55.425 56.400 0.180 0.000 0.777 40 E CB 2.865 32.671 29.700 0.177 0.000 1.205 40 E HN 0.519 nan 8.360 nan 0.000 0.414 41 V N 4.549 124.587 119.914 0.206 0.000 2.455 41 V HA 0.030 4.150 4.120 -0.000 0.000 0.273 41 V C 1.051 177.208 176.094 0.105 0.000 1.045 41 V CA 0.002 62.403 62.300 0.168 0.000 0.976 41 V CB 0.813 32.736 31.823 0.166 0.000 0.993 41 V HN 0.631 nan 8.190 nan 0.000 0.475 42 K N 3.551 124.003 120.400 0.087 0.000 2.168 42 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 42 K C 0.585 177.217 176.600 0.054 0.000 1.049 42 K CA 0.766 57.092 56.287 0.065 0.000 0.974 42 K CB 0.467 33.000 32.500 0.056 0.000 0.792 42 K HN 0.953 nan 8.250 nan 0.000 0.463 43 E N -0.360 119.872 120.200 0.054 0.000 2.407 43 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 43 E C -1.140 175.491 176.600 0.053 0.000 1.012 43 E CA -0.628 55.801 56.400 0.049 0.000 0.800 43 E CB 1.304 31.028 29.700 0.039 0.000 1.276 43 E HN -0.129 nan 8.360 nan 0.000 0.452 44 I N 1.690 122.293 120.570 0.055 0.000 2.382 44 I HA 0.484 4.653 4.170 -0.000 0.000 0.286 44 I C -0.000 176.155 176.117 0.063 0.000 1.002 44 I CA -0.511 60.830 61.300 0.068 0.000 1.135 44 I CB 1.276 39.323 38.000 0.080 0.000 1.288 44 I HN 0.409 nan 8.210 nan 0.000 0.448 45 R N 3.529 124.065 120.500 0.060 0.000 3.076 45 R HA 0.950 5.290 4.340 -0.000 0.000 0.239 45 R C -0.345 175.974 176.300 0.031 0.000 1.392 45 R CA -1.180 54.942 56.100 0.038 0.000 1.044 45 R CB 2.010 32.325 30.300 0.024 0.000 1.389 45 R HN 0.739 nan 8.270 nan 0.000 0.498 46 G N -0.401 108.394 108.800 -0.009 0.000 2.313 46 G HA2 0.293 4.253 3.960 -0.000 0.000 0.296 46 G HA3 0.293 4.253 3.960 -0.000 0.000 0.296 46 G C -1.337 173.521 174.900 -0.070 0.000 1.356 46 G CA -0.624 44.443 45.100 -0.054 0.000 0.833 46 G HN 0.604 nan 8.290 nan 0.000 0.552 47 T N -1.743 112.753 114.554 -0.097 0.000 2.940 47 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 47 T C -0.212 174.425 174.700 -0.105 0.000 1.033 47 T CA -0.730 61.323 62.100 -0.080 0.000 1.033 47 T CB 1.819 70.651 68.868 -0.060 0.000 1.079 47 T HN 0.612 nan 8.240 nan 0.000 0.496 48 I N 1.068 121.593 120.570 -0.075 0.000 2.433 48 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 48 I C 0.722 176.806 176.117 -0.055 0.000 1.001 48 I CA -0.800 60.457 61.300 -0.072 0.000 1.119 48 I CB 1.874 39.842 38.000 -0.054 0.000 1.289 48 I HN 0.973 nan 8.210 nan 0.000 0.438 49 G N 3.010 111.777 108.800 -0.055 0.000 3.209 49 G HA2 0.221 4.181 3.960 -0.000 0.000 0.236 49 G HA3 0.221 4.181 3.960 -0.000 0.000 0.236 49 G C 0.388 175.269 174.900 -0.031 0.000 1.329 49 G CA -0.238 44.839 45.100 -0.039 0.000 1.015 49 G HN 0.637 nan 8.290 nan 0.000 0.571 50 E N -0.750 119.436 120.200 -0.023 0.000 2.153 50 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 50 E C 1.864 178.455 176.600 -0.017 0.000 0.988 50 E CA 1.239 57.629 56.400 -0.017 0.000 0.811 50 E CB -0.112 29.580 29.700 -0.013 0.000 0.746 50 E HN 0.372 nan 8.360 nan 0.000 0.466 51 A N 0.296 123.105 122.820 -0.019 0.000 2.462 51 A HA 0.469 4.789 4.320 -0.000 0.000 0.261 51 A C 0.864 178.436 177.584 -0.020 0.000 1.323 51 A CA 0.776 52.804 52.037 -0.015 0.000 0.913 51 A CB -0.090 18.904 19.000 -0.010 0.000 1.028 51 A HN 0.456 nan 8.150 nan 0.000 0.511 52 G N -1.028 107.754 108.800 -0.030 0.000 2.578 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.232 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.232 52 G C -0.008 174.844 174.900 -0.080 0.000 1.176 52 G CA -0.363 44.712 45.100 -0.041 0.000 0.968 52 G HN 0.825 nan 8.290 nan 0.000 0.583 53 V N 2.299 122.140 119.914 -0.123 0.000 2.617 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 53 V C 1.666 177.631 176.094 -0.215 0.000 1.040 53 V CA 1.954 64.100 62.300 -0.257 0.000 1.149 53 V CB 1.313 32.821 31.823 -0.525 0.000 0.914 53 V HN 0.920 nan 8.190 nan 0.000 0.487 54 K N 3.225 123.500 120.400 -0.209 0.000 2.225 54 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 54 K C 0.628 177.150 176.600 -0.129 0.000 1.047 54 K CA 0.253 56.463 56.287 -0.127 0.000 0.970 54 K CB 0.468 32.916 32.500 -0.088 0.000 0.939 54 K HN 0.776 nan 8.250 nan 0.000 0.472 55 E N 0.001 120.098 120.200 -0.172 0.000 2.274 55 E HA 0.168 4.517 4.350 -0.000 0.000 0.269 55 E C -1.686 174.822 176.600 -0.152 0.000 0.891 55 E CA -0.709 55.630 56.400 -0.101 0.000 0.784 55 E CB 0.912 30.587 29.700 -0.041 0.000 1.225 55 E HN 0.058 nan 8.360 nan 0.000 0.412 56 Y N 2.293 122.590 120.300 -0.006 0.000 2.319 56 Y HA 0.210 4.760 4.550 -0.000 0.000 0.328 56 Y C 0.271 176.166 175.900 -0.008 0.000 1.133 56 Y CA 0.041 58.138 58.100 -0.005 0.000 1.265 56 Y CB 1.191 39.648 38.460 -0.005 0.000 1.218 56 Y HN 0.383 nan 8.280 nan 0.000 0.508 57 Q N 2.544 122.430 119.800 0.143 0.000 2.397 57 Q HA 0.427 4.767 4.340 -0.000 0.000 0.260 57 Q C -1.509 174.533 176.000 0.069 0.000 1.002 57 Q CA -0.626 55.223 55.803 0.076 0.000 0.716 57 Q CB 2.061 30.822 28.738 0.038 0.000 1.258 57 Q HN 0.422 nan 8.270 nan 0.000 0.477 58 V N 3.345 123.291 119.914 0.052 0.000 2.318 58 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 58 V C 0.149 176.259 176.094 0.027 0.000 1.030 58 V CA -0.662 61.662 62.300 0.040 0.000 0.844 58 V CB 1.225 33.061 31.823 0.021 0.000 1.015 58 V HN 0.495 nan 8.190 nan 0.000 0.460 59 V N 6.818 126.754 119.914 0.037 0.000 2.555 59 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 59 V C -0.083 176.039 176.094 0.046 0.000 1.044 59 V CA -0.135 62.185 62.300 0.033 0.000 1.026 59 V CB 1.224 33.068 31.823 0.034 0.000 0.981 59 V HN 0.594 nan 8.190 nan 0.000 0.480 60 L N 4.777 126.025 121.223 0.040 0.000 2.464 60 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 60 L C -0.507 176.394 176.870 0.051 0.000 0.965 60 L CA -0.192 54.683 54.840 0.059 0.000 0.833 60 L CB 2.312 44.379 42.059 0.013 0.000 1.296 60 L HN 0.688 nan 8.230 nan 0.000 0.405 61 E N 2.512 122.757 120.200 0.074 0.000 2.156 61 E HA 0.595 4.944 4.350 -0.000 0.000 0.279 61 E C -1.341 175.245 176.600 -0.023 0.000 0.965 61 E CA -0.541 55.876 56.400 0.028 0.000 0.789 61 E CB 2.008 31.731 29.700 0.038 0.000 1.098 61 E HN 0.358 nan 8.360 nan 0.000 0.397 62 V N 2.981 122.853 119.914 -0.071 0.000 2.384 62 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 62 V C 0.319 176.245 176.094 -0.280 0.000 1.020 62 V CA -0.613 61.609 62.300 -0.131 0.000 0.850 62 V CB 1.744 33.554 31.823 -0.022 0.000 0.987 62 V HN 0.752 nan 8.190 nan 0.000 0.436 63 G N 4.688 113.022 108.800 -0.777 0.000 2.343 63 G HA2 0.736 4.696 3.960 -0.000 0.000 0.319 63 G HA3 0.736 4.696 3.960 -0.000 0.000 0.319 63 G C -1.067 173.603 174.900 -0.384 0.000 1.126 63 G CA -0.378 44.036 45.100 -1.143 0.000 0.889 63 G HN 0.701 nan 8.290 nan 0.000 0.457 64 F N 0.260 120.130 119.950 -0.134 0.000 2.601 64 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 64 F C -0.252 175.707 175.800 0.264 0.000 1.089 64 F CA -1.712 56.361 58.000 0.121 0.000 0.940 64 F CB 1.722 40.754 39.000 0.053 0.000 1.273 64 F HN 0.478 nan 8.300 nan 0.000 0.450 65 R N 3.352 124.081 120.500 0.381 0.000 2.347 65 R HA 0.445 4.785 4.340 -0.000 0.000 0.304 65 R C -0.887 175.430 176.300 0.028 0.000 1.072 65 R CA -0.443 55.630 56.100 -0.044 0.000 0.980 65 R CB 0.528 30.745 30.300 -0.137 0.000 0.986 65 R HN 0.886 nan 8.270 nan 0.000 0.448 66 L N 4.152 125.290 121.223 -0.142 0.000 2.380 66 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 66 L C 0.722 177.568 176.870 -0.040 0.000 1.138 66 L CA 0.110 54.935 54.840 -0.025 0.000 0.832 66 L CB 0.980 42.992 42.059 -0.079 0.000 1.124 66 L HN 0.636 nan 8.230 nan 0.000 0.454 67 E N 1.896 122.121 120.200 0.043 0.000 2.369 67 E HA 0.064 4.413 4.350 -0.000 0.000 0.255 67 E C 0.316 176.908 176.600 -0.015 0.000 1.172 67 E CA -0.500 55.905 56.400 0.008 0.000 0.932 67 E CB 0.686 30.437 29.700 0.085 0.000 1.040 67 E HN 0.534 nan 8.360 nan 0.000 0.454 68 E N -0.942 119.244 120.200 -0.023 0.000 4.000 68 E HA -0.357 3.993 4.350 -0.000 0.000 0.226 68 E C 0.156 176.731 176.600 -0.041 0.000 1.270 68 E CA 2.706 59.091 56.400 -0.025 0.000 2.118 68 E CB -1.116 28.580 29.700 -0.007 0.000 1.850 68 E HN 0.858 nan 8.360 nan 0.000 0.280 69 T N 0.000 114.531 114.554 -0.038 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000