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_E 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 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N 0.500 120.877 120.400 -0.038 0.000 2.237 3 K HA 0.626 4.946 4.320 -0.000 0.000 0.270 3 K C -0.987 175.538 176.600 -0.126 0.000 1.015 3 K CA -0.207 56.003 56.287 -0.129 0.000 0.949 3 K CB 2.459 34.862 32.500 -0.161 0.000 0.976 3 K HN 0.125 nan 8.250 nan 0.000 0.472 4 V N 2.973 122.742 119.914 -0.242 0.000 2.588 4 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 4 V C -1.238 174.664 176.094 -0.320 0.000 1.042 4 V CA -0.977 61.233 62.300 -0.150 0.000 0.877 4 V CB 0.901 32.677 31.823 -0.079 0.000 0.996 4 V HN 0.575 nan 8.190 nan 0.000 0.425 5 Y N 2.254 122.543 120.300 -0.017 0.000 2.457 5 Y HA 0.647 5.197 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 -0.854 57.204 58.100 -0.069 0.000 1.143 5 Y CB 1.590 40.135 38.460 0.141 0.000 1.230 5 Y HN 0.476 nan 8.280 nan 0.000 0.469 6 K N 1.861 122.029 120.400 -0.387 0.000 2.259 6 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 6 K C -1.392 174.918 176.600 -0.482 0.000 0.936 6 K CA -0.821 55.186 56.287 -0.466 0.000 0.810 6 K CB 1.073 33.200 32.500 -0.622 0.000 1.143 6 K HN 0.638 nan 8.250 nan 0.000 0.427 7 K N 2.105 122.393 120.400 -0.187 0.000 2.182 7 K HA 0.450 4.770 4.320 -0.000 0.000 0.262 7 K C -1.287 175.316 176.600 0.005 0.000 0.957 7 K CA -0.859 55.365 56.287 -0.105 0.000 0.842 7 K CB 2.179 34.657 32.500 -0.036 0.000 1.099 7 K HN 0.196 nan 8.250 nan 0.000 0.438 8 V N 2.317 122.269 119.914 0.065 0.000 2.588 8 V HA 0.184 4.304 4.120 -0.000 0.000 0.304 8 V C -0.796 175.326 176.094 0.046 0.000 1.042 8 V CA -0.762 61.594 62.300 0.094 0.000 0.877 8 V CB 1.858 33.788 31.823 0.179 0.000 0.996 8 V HN 0.753 nan 8.190 nan 0.000 0.425 9 E N 4.975 125.197 120.200 0.036 0.000 2.081 9 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 9 E C -1.352 175.258 176.600 0.017 0.000 0.986 9 E CA -0.320 56.095 56.400 0.026 0.000 0.796 9 E CB 0.803 30.520 29.700 0.028 0.000 1.085 9 E HN 0.536 nan 8.360 nan 0.000 0.398 10 L N 3.252 124.480 121.223 0.008 0.000 2.319 10 L HA 0.582 4.922 4.340 -0.000 0.000 0.267 10 L C -0.744 176.124 176.870 -0.003 0.000 1.011 10 L CA -1.335 53.503 54.840 -0.004 0.000 0.818 10 L CB 2.074 44.119 42.059 -0.023 0.000 1.316 10 L HN 0.277 nan 8.230 nan 0.000 0.432 11 V N 0.795 120.706 119.914 -0.006 0.000 2.349 11 V HA 0.461 4.581 4.120 -0.000 0.000 0.284 11 V C 0.426 176.514 176.094 -0.010 0.000 1.014 11 V CA -0.576 61.723 62.300 -0.002 0.000 0.826 11 V CB 1.253 33.080 31.823 0.006 0.000 1.009 11 V HN 0.861 nan 8.190 nan 0.000 0.431 12 G N 2.953 111.742 108.800 -0.018 0.000 2.353 12 G HA2 0.573 4.533 3.960 -0.000 0.000 0.284 12 G HA3 0.573 4.533 3.960 -0.000 0.000 0.284 12 G C 0.091 174.991 174.900 -0.000 0.000 1.172 12 G CA -0.011 45.074 45.100 -0.025 0.000 0.854 12 G HN 0.749 nan 8.290 nan 0.000 0.485 13 T N -1.337 113.220 114.554 0.005 0.000 2.908 13 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 13 T C -0.357 174.364 174.700 0.036 0.000 1.034 13 T CA -0.806 61.312 62.100 0.030 0.000 1.010 13 T CB 2.138 71.018 68.868 0.021 0.000 1.068 13 T HN 0.983 nan 8.240 nan 0.000 0.481 14 S N 0.141 115.887 115.700 0.078 0.000 2.543 14 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 14 S C 0.005 174.695 174.600 0.151 0.000 1.149 14 S CA -0.664 57.586 58.200 0.083 0.000 0.866 14 S CB 1.701 64.936 63.200 0.057 0.000 1.111 14 S HN 0.824 nan 8.310 nan 0.000 0.457 15 E N 1.348 121.613 120.200 0.108 0.000 2.442 15 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 15 E C 0.786 177.497 176.600 0.184 0.000 1.030 15 E CA 0.253 56.725 56.400 0.119 0.000 0.869 15 E CB 0.237 29.968 29.700 0.051 0.000 0.857 15 E HN 0.533 nan 8.360 nan 0.000 0.505 16 E N 0.282 120.567 120.200 0.142 0.000 2.166 16 E HA 0.119 4.469 4.350 -0.000 0.000 0.192 16 E C 1.056 177.684 176.600 0.047 0.000 0.967 16 E CA 0.584 57.039 56.400 0.092 0.000 0.840 16 E CB 0.773 30.493 29.700 0.032 0.000 0.795 16 E HN 0.180 nan 8.360 nan 0.000 0.470 17 G N -0.705 108.055 108.800 -0.067 0.000 2.342 17 G HA2 0.242 4.202 3.960 -0.000 0.000 0.297 17 G HA3 0.242 4.202 3.960 -0.000 0.000 0.297 17 G C 0.128 174.715 174.900 -0.522 0.000 1.313 17 G CA -0.657 44.147 45.100 -0.493 0.000 0.830 17 G HN 0.009 nan 8.290 nan 0.000 0.506 18 L N -0.301 120.558 121.223 -0.607 0.000 2.027 18 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 18 L C 2.831 179.605 176.870 -0.159 0.000 1.074 18 L CA 1.646 56.297 54.840 -0.316 0.000 0.745 18 L CB -0.327 41.590 42.059 -0.236 0.000 0.898 18 L HN 0.670 nan 8.230 nan 0.000 0.433 19 E N 0.314 120.429 120.200 -0.141 0.000 2.085 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 19 E C 2.239 178.783 176.600 -0.092 0.000 0.994 19 E CA 1.500 57.844 56.400 -0.092 0.000 0.801 19 E CB -0.283 29.375 29.700 -0.068 0.000 0.743 19 E HN 0.466 nan 8.360 nan 0.000 0.453 20 A N 0.735 123.500 122.820 -0.091 0.000 1.972 20 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 20 A C 2.321 179.871 177.584 -0.058 0.000 1.169 20 A CA 1.688 53.686 52.037 -0.065 0.000 0.635 20 A CB -0.697 18.276 19.000 -0.045 0.000 0.810 20 A HN 0.297 nan 8.150 nan 0.000 0.446 21 A N 0.040 122.827 122.820 -0.055 0.000 1.873 21 A HA -0.051 4.268 4.320 -0.000 0.000 0.215 21 A C 2.104 179.646 177.584 -0.070 0.000 1.186 21 A CA 1.463 53.482 52.037 -0.031 0.000 0.616 21 A CB -0.578 18.429 19.000 0.011 0.000 0.823 21 A HN 0.477 nan 8.150 nan 0.000 0.442 22 I N -0.446 120.060 120.570 -0.107 0.000 2.226 22 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 22 I C 2.707 178.693 176.117 -0.217 0.000 1.100 22 I CA 1.226 62.411 61.300 -0.192 0.000 1.374 22 I CB -0.331 37.519 38.000 -0.250 0.000 1.057 22 I HN 0.350 nan 8.210 nan 0.000 0.413 23 Q N 0.527 120.230 119.800 -0.162 0.000 2.124 23 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 23 Q C 2.464 178.401 176.000 -0.104 0.000 0.977 23 Q CA 1.704 57.427 55.803 -0.133 0.000 0.850 23 Q CB -0.359 28.325 28.738 -0.091 0.000 0.901 23 Q HN 0.588 nan 8.270 nan 0.000 0.429 24 A N 1.261 124.031 122.820 -0.084 0.000 1.877 24 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 24 A C 2.369 179.909 177.584 -0.073 0.000 1.186 24 A CA 1.987 53.986 52.037 -0.064 0.000 0.620 24 A CB -0.743 18.231 19.000 -0.043 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.248 122.519 122.820 -0.088 0.000 1.883 25 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 25 A C 2.184 179.703 177.584 -0.108 0.000 1.186 25 A CA 1.611 53.593 52.037 -0.092 0.000 0.624 25 A CB -0.660 18.280 19.000 -0.100 0.000 0.822 25 A HN 0.484 nan 8.150 nan 0.000 0.444 26 L N -0.982 120.156 121.223 -0.142 0.000 2.093 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 26 L C 3.053 179.863 176.870 -0.100 0.000 1.085 26 L CA 0.904 55.663 54.840 -0.136 0.000 0.755 26 L CB -0.598 41.353 42.059 -0.180 0.000 0.904 26 L HN 0.447 nan 8.230 nan 0.000 0.435 27 A N 0.278 123.045 122.820 -0.089 0.000 1.933 27 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 27 A C 2.367 179.909 177.584 -0.069 0.000 1.175 27 A CA 1.716 53.711 52.037 -0.070 0.000 0.628 27 A CB -0.402 18.563 19.000 -0.059 0.000 0.814 27 A HN 0.277 nan 8.150 nan 0.000 0.444 28 R N 0.139 120.596 120.500 -0.072 0.000 2.073 28 R HA 0.107 4.447 4.340 -0.000 0.000 0.229 28 R C 2.128 178.376 176.300 -0.087 0.000 1.120 28 R CA 1.731 57.789 56.100 -0.069 0.000 0.967 28 R CB -0.934 29.330 30.300 -0.060 0.000 0.862 28 R HN 0.346 nan 8.270 nan 0.000 0.436 29 A N 0.724 123.483 122.820 -0.101 0.000 1.908 29 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 29 A C 2.235 179.729 177.584 -0.149 0.000 1.181 29 A CA 1.723 53.679 52.037 -0.135 0.000 0.627 29 A CB -0.620 18.299 19.000 -0.136 0.000 0.818 29 A HN 0.422 nan 8.150 nan 0.000 0.445 30 R N -0.021 120.409 120.500 -0.116 0.000 2.120 30 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 30 R C 1.911 178.149 176.300 -0.104 0.000 1.123 30 R CA 1.737 57.773 56.100 -0.107 0.000 0.975 30 R CB -0.227 30.026 30.300 -0.077 0.000 0.866 30 R HN 0.513 nan 8.270 nan 0.000 0.446 31 K N -1.304 119.040 120.400 -0.093 0.000 2.211 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 31 K C 1.327 177.873 176.600 -0.091 0.000 1.050 31 K CA 1.618 57.857 56.287 -0.080 0.000 0.945 31 K CB 0.180 32.640 32.500 -0.066 0.000 0.732 31 K HN 0.148 nan 8.250 nan 0.000 0.451 32 T N -0.238 114.245 114.554 -0.118 0.000 2.989 32 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 32 T C 0.073 174.667 174.700 -0.176 0.000 0.981 32 T CA -0.149 61.875 62.100 -0.125 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 2.061 123.135 121.223 -0.248 0.000 2.331 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 33 L C -0.058 176.631 176.870 -0.302 0.000 1.022 33 L CA -0.943 53.667 54.840 -0.383 0.000 0.812 33 L CB 1.757 43.404 42.059 -0.686 0.000 1.257 33 L HN -0.084 nan 8.230 nan 0.000 0.435 34 R N 0.756 121.087 120.500 -0.282 0.000 2.787 34 R HA 0.451 4.791 4.340 -0.000 0.000 0.271 34 R C -0.609 175.563 176.300 -0.213 0.000 0.993 34 R CA -0.937 54.957 56.100 -0.343 0.000 0.993 34 R CB 1.140 31.147 30.300 -0.488 0.000 1.155 34 R HN 0.659 nan 8.270 nan 0.000 0.486 35 H N -0.023 119.091 119.070 0.074 0.000 2.839 35 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 35 H C -0.550 174.908 175.328 0.218 0.000 1.224 35 H CA 0.277 56.413 56.048 0.146 0.000 1.144 35 H CB -1.867 27.993 29.762 0.163 0.000 1.372 35 H HN 0.427 nan 8.280 nan 0.000 0.408 36 L N 1.212 122.542 121.223 0.178 0.000 2.513 36 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 36 L C 1.345 178.348 176.870 0.221 0.000 1.187 36 L CA 0.580 55.526 54.840 0.177 0.000 0.895 36 L CB 0.444 42.531 42.059 0.048 0.000 1.147 36 L HN 0.159 nan 8.230 nan 0.000 0.483 37 D N 1.661 122.219 120.400 0.264 0.000 2.929 37 D HA 0.102 4.741 4.640 -0.000 0.000 0.291 37 D C -0.254 176.281 176.300 0.392 0.000 1.086 37 D CA 0.537 54.751 54.000 0.356 0.000 0.971 37 D CB 0.524 41.647 40.800 0.539 0.000 1.275 37 D HN 0.536 nan 8.370 nan 0.000 0.469 38 W N 1.018 122.398 121.300 0.134 0.000 3.062 38 W HA 0.590 5.250 4.660 -0.000 0.000 0.336 38 W C -1.707 174.921 176.519 0.182 0.000 1.224 38 W CA -1.348 56.044 57.345 0.079 0.000 1.159 38 W CB 0.437 29.864 29.460 -0.055 0.000 1.454 38 W HN -0.147 nan 8.180 nan 0.000 0.569 39 F N -0.154 119.836 119.950 0.066 0.000 2.629 39 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 39 F C -1.088 174.794 175.800 0.136 0.000 1.081 39 F CA -1.594 56.378 58.000 -0.047 0.000 0.954 39 F CB 2.105 41.088 39.000 -0.028 0.000 1.337 39 F HN 0.479 nan 8.300 nan 0.000 0.474 40 E N 1.571 121.916 120.200 0.243 0.000 2.260 40 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 40 E C -1.599 175.126 176.600 0.209 0.000 0.887 40 E CA -1.062 55.443 56.400 0.174 0.000 0.777 40 E CB 2.853 32.659 29.700 0.177 0.000 1.205 40 E HN 0.519 nan 8.360 nan 0.000 0.414 41 V N 4.588 124.622 119.914 0.200 0.000 2.427 41 V HA 0.027 4.147 4.120 -0.000 0.000 0.268 41 V C 1.070 177.227 176.094 0.104 0.000 1.046 41 V CA 0.001 62.400 62.300 0.166 0.000 0.970 41 V CB 0.802 32.724 31.823 0.164 0.000 1.001 41 V HN 0.626 nan 8.190 nan 0.000 0.476 42 K N 3.591 124.043 120.400 0.086 0.000 2.128 42 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 42 K C 0.593 177.226 176.600 0.054 0.000 1.050 42 K CA 0.787 57.113 56.287 0.065 0.000 0.966 42 K CB 0.441 32.975 32.500 0.057 0.000 0.759 42 K HN 0.955 nan 8.250 nan 0.000 0.454 43 E N -0.429 119.804 120.200 0.055 0.000 2.401 43 E HA 0.401 4.750 4.350 -0.000 0.000 0.280 43 E C -1.156 175.476 176.600 0.053 0.000 1.039 43 E CA -0.632 55.797 56.400 0.049 0.000 0.814 43 E CB 1.292 31.015 29.700 0.039 0.000 1.275 43 E HN -0.127 nan 8.360 nan 0.000 0.448 44 I N 1.589 122.192 120.570 0.056 0.000 2.382 44 I HA 0.495 4.665 4.170 -0.000 0.000 0.286 44 I C -0.059 176.096 176.117 0.064 0.000 1.002 44 I CA -0.517 60.825 61.300 0.069 0.000 1.135 44 I CB 1.373 39.420 38.000 0.079 0.000 1.288 44 I HN 0.422 nan 8.210 nan 0.000 0.448 45 R N 3.493 124.030 120.500 0.061 0.000 3.076 45 R HA 0.950 5.290 4.340 -0.000 0.000 0.239 45 R C -0.409 175.910 176.300 0.033 0.000 1.392 45 R CA -1.205 54.919 56.100 0.039 0.000 1.044 45 R CB 2.072 32.387 30.300 0.025 0.000 1.389 45 R HN 0.741 nan 8.270 nan 0.000 0.498 46 G N -0.363 108.433 108.800 -0.007 0.000 2.313 46 G HA2 0.295 4.255 3.960 -0.000 0.000 0.296 46 G HA3 0.295 4.255 3.960 -0.000 0.000 0.296 46 G C -1.321 173.538 174.900 -0.069 0.000 1.356 46 G CA -0.632 44.436 45.100 -0.052 0.000 0.833 46 G HN 0.602 nan 8.290 nan 0.000 0.552 47 T N -1.731 112.765 114.554 -0.096 0.000 2.945 47 T HA 0.794 5.144 4.350 -0.000 0.000 0.286 47 T C -0.179 174.458 174.700 -0.103 0.000 1.025 47 T CA -0.725 61.328 62.100 -0.079 0.000 1.039 47 T CB 1.797 70.629 68.868 -0.060 0.000 1.068 47 T HN 0.603 nan 8.240 nan 0.000 0.497 48 I N 1.080 121.605 120.570 -0.074 0.000 2.433 48 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 48 I C 0.744 176.828 176.117 -0.055 0.000 1.001 48 I CA -0.797 60.460 61.300 -0.072 0.000 1.119 48 I CB 1.868 39.836 38.000 -0.053 0.000 1.289 48 I HN 0.970 nan 8.210 nan 0.000 0.438 49 G N 3.003 111.770 108.800 -0.055 0.000 3.209 49 G HA2 0.229 4.189 3.960 -0.000 0.000 0.236 49 G HA3 0.229 4.189 3.960 -0.000 0.000 0.236 49 G C 0.419 175.300 174.900 -0.031 0.000 1.329 49 G CA -0.254 44.822 45.100 -0.040 0.000 1.015 49 G HN 0.663 nan 8.290 nan 0.000 0.571 50 E N -0.843 119.343 120.200 -0.024 0.000 2.153 50 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 50 E C 1.858 178.448 176.600 -0.017 0.000 0.988 50 E CA 1.269 57.659 56.400 -0.017 0.000 0.811 50 E CB -0.130 29.562 29.700 -0.013 0.000 0.746 50 E HN 0.373 nan 8.360 nan 0.000 0.466 51 A N 0.220 123.029 122.820 -0.019 0.000 2.507 51 A HA 0.482 4.802 4.320 -0.000 0.000 0.270 51 A C 0.870 178.441 177.584 -0.021 0.000 1.318 51 A CA 0.710 52.738 52.037 -0.015 0.000 0.924 51 A CB -0.049 18.945 19.000 -0.010 0.000 1.061 51 A HN 0.484 nan 8.150 nan 0.000 0.516 52 G N -1.025 107.757 108.800 -0.031 0.000 2.662 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.236 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.236 52 G C -0.016 174.836 174.900 -0.080 0.000 1.212 52 G CA -0.352 44.724 45.100 -0.041 0.000 0.968 52 G HN 0.812 nan 8.290 nan 0.000 0.576 53 V N 2.358 122.198 119.914 -0.122 0.000 2.617 53 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 53 V C 1.654 177.620 176.094 -0.212 0.000 1.040 53 V CA 1.924 64.072 62.300 -0.255 0.000 1.149 53 V CB 1.323 32.836 31.823 -0.517 0.000 0.914 53 V HN 0.911 nan 8.190 nan 0.000 0.487 54 K N 3.171 123.446 120.400 -0.208 0.000 2.225 54 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 54 K C 0.621 177.140 176.600 -0.135 0.000 1.047 54 K CA 0.258 56.468 56.287 -0.129 0.000 0.970 54 K CB 0.469 32.916 32.500 -0.089 0.000 0.939 54 K HN 0.777 nan 8.250 nan 0.000 0.472 55 E N 0.008 120.102 120.200 -0.178 0.000 2.274 55 E HA 0.164 4.513 4.350 -0.000 0.000 0.269 55 E C -1.687 174.820 176.600 -0.154 0.000 0.891 55 E CA -0.692 55.645 56.400 -0.105 0.000 0.784 55 E CB 0.887 30.561 29.700 -0.043 0.000 1.225 55 E HN 0.057 nan 8.360 nan 0.000 0.412 56 Y N 2.273 122.569 120.300 -0.006 0.000 2.319 56 Y HA 0.203 4.753 4.550 -0.000 0.000 0.328 56 Y C 0.300 176.195 175.900 -0.007 0.000 1.133 56 Y CA 0.088 58.186 58.100 -0.004 0.000 1.265 56 Y CB 1.178 39.636 38.460 -0.005 0.000 1.218 56 Y HN 0.388 nan 8.280 nan 0.000 0.508 57 Q N 2.514 122.400 119.800 0.144 0.000 2.397 57 Q HA 0.414 4.754 4.340 -0.000 0.000 0.260 57 Q C -1.508 174.534 176.000 0.070 0.000 1.002 57 Q CA -0.616 55.233 55.803 0.077 0.000 0.716 57 Q CB 1.998 30.759 28.738 0.039 0.000 1.258 57 Q HN 0.419 nan 8.270 nan 0.000 0.477 58 V N 3.324 123.270 119.914 0.053 0.000 2.334 58 V HA 0.221 4.341 4.120 -0.000 0.000 0.267 58 V C 0.185 176.296 176.094 0.029 0.000 1.040 58 V CA -0.642 61.683 62.300 0.042 0.000 0.866 58 V CB 1.173 33.009 31.823 0.023 0.000 1.019 58 V HN 0.486 nan 8.190 nan 0.000 0.468 59 V N 6.819 126.756 119.914 0.038 0.000 2.555 59 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 59 V C -0.080 176.042 176.094 0.048 0.000 1.044 59 V CA -0.154 62.166 62.300 0.035 0.000 1.026 59 V CB 1.234 33.078 31.823 0.035 0.000 0.981 59 V HN 0.604 nan 8.190 nan 0.000 0.480 60 L N 4.672 125.920 121.223 0.042 0.000 2.455 60 L HA 0.554 4.893 4.340 -0.000 0.000 0.264 60 L C -0.533 176.369 176.870 0.054 0.000 0.968 60 L CA -0.163 54.713 54.840 0.061 0.000 0.827 60 L CB 2.329 44.398 42.059 0.016 0.000 1.317 60 L HN 0.692 nan 8.230 nan 0.000 0.407 61 E N 2.524 122.770 120.200 0.076 0.000 2.151 61 E HA 0.596 4.946 4.350 -0.000 0.000 0.275 61 E C -1.367 175.223 176.600 -0.017 0.000 0.936 61 E CA -0.565 55.855 56.400 0.033 0.000 0.777 61 E CB 2.018 31.746 29.700 0.046 0.000 1.108 61 E HN 0.361 nan 8.360 nan 0.000 0.401 62 V N 2.930 122.805 119.914 -0.064 0.000 2.417 62 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 62 V C 0.336 176.268 176.094 -0.269 0.000 1.024 62 V CA -0.608 61.616 62.300 -0.127 0.000 0.861 62 V CB 1.740 33.549 31.823 -0.024 0.000 0.985 62 V HN 0.750 nan 8.190 nan 0.000 0.436 63 G N 4.629 112.974 108.800 -0.759 0.000 2.372 63 G HA2 0.742 4.702 3.960 -0.000 0.000 0.323 63 G HA3 0.742 4.702 3.960 -0.000 0.000 0.323 63 G C -1.076 173.596 174.900 -0.380 0.000 1.152 63 G CA -0.386 44.044 45.100 -1.116 0.000 0.906 63 G HN 0.692 nan 8.290 nan 0.000 0.460 64 F N 0.265 120.134 119.950 -0.135 0.000 2.599 64 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 64 F C -0.219 175.737 175.800 0.260 0.000 1.076 64 F CA -1.735 56.334 58.000 0.115 0.000 0.937 64 F CB 1.723 40.754 39.000 0.051 0.000 1.282 64 F HN 0.492 nan 8.300 nan 0.000 0.460 65 R N 3.120 123.840 120.500 0.368 0.000 2.389 65 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 65 R C -0.987 175.323 176.300 0.016 0.000 1.075 65 R CA -0.442 55.628 56.100 -0.051 0.000 1.005 65 R CB 0.536 30.769 30.300 -0.112 0.000 0.987 65 R HN 0.892 nan 8.270 nan 0.000 0.452 66 L N 4.161 125.290 121.223 -0.156 0.000 2.380 66 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 66 L C 0.682 177.524 176.870 -0.047 0.000 1.138 66 L CA 0.037 54.856 54.840 -0.034 0.000 0.832 66 L CB 1.091 43.098 42.059 -0.086 0.000 1.124 66 L HN 0.653 nan 8.230 nan 0.000 0.454 67 E N 2.707 122.930 120.200 0.038 0.000 2.351 67 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 67 E C -0.394 176.199 176.600 -0.013 0.000 1.188 67 E CA -0.513 55.889 56.400 0.004 0.000 0.940 67 E CB 0.767 30.517 29.700 0.083 0.000 1.094 67 E HN 0.513 nan 8.360 nan 0.000 0.474 68 E N -0.994 119.195 120.200 -0.019 0.000 8.364 68 E HA -0.160 4.190 4.350 -0.000 0.000 0.471 68 E C -1.509 175.079 176.600 -0.021 0.000 1.001 68 E CA 0.539 56.934 56.400 -0.010 0.000 1.790 68 E CB -0.845 28.859 29.700 0.006 0.000 0.993 68 E HN 0.812 nan 8.360 nan 0.000 0.262 69 T N 0.000 114.545 114.554 -0.016 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