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 2deh_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 3 K N -0.250 120.115 120.400 -0.058 0.000 2.414 3 K HA 0.496 4.815 4.320 -0.001 0.000 0.272 3 K C -0.755 175.738 176.600 -0.178 0.000 0.993 3 K CA 0.063 56.255 56.287 -0.159 0.000 0.964 3 K CB 1.503 33.891 32.500 -0.187 0.000 0.925 3 K HN 0.221 nan 8.250 nan 0.000 0.487 4 V N 3.221 122.948 119.914 -0.312 0.000 2.709 4 V HA 0.340 4.459 4.120 -0.001 0.000 0.308 4 V C -1.220 174.646 176.094 -0.379 0.000 1.062 4 V CA -0.956 61.225 62.300 -0.199 0.000 0.901 4 V CB 1.121 32.885 31.823 -0.099 0.000 1.003 4 V HN 0.596 nan 8.190 nan 0.000 0.425 5 Y N 2.076 122.365 120.300 -0.017 0.000 2.549 5 Y HA 0.689 5.239 4.550 -0.001 0.000 0.339 5 Y C 0.128 175.894 175.900 -0.223 0.000 1.053 5 Y CA -0.824 57.231 58.100 -0.074 0.000 1.105 5 Y CB 1.933 40.478 38.460 0.142 0.000 1.258 5 Y HN 0.484 nan 8.280 nan 0.000 0.478 6 K N 1.444 121.589 120.400 -0.426 0.000 2.318 6 K HA 0.561 4.880 4.320 -0.001 0.000 0.249 6 K C -1.638 174.561 176.600 -0.669 0.000 0.942 6 K CA -0.873 55.064 56.287 -0.584 0.000 0.808 6 K CB 1.388 33.425 32.500 -0.772 0.000 1.189 6 K HN 0.651 nan 8.250 nan 0.000 0.428 7 K N 2.265 122.491 120.400 -0.289 0.000 2.345 7 K HA 0.379 4.698 4.320 -0.001 0.000 0.255 7 K C -1.036 175.564 176.600 -0.001 0.000 0.934 7 K CA -0.969 55.217 56.287 -0.168 0.000 0.801 7 K CB 2.062 34.501 32.500 -0.101 0.000 1.137 7 K HN 0.428 nan 8.250 nan 0.000 0.424 8 V N -1.072 118.900 119.914 0.096 0.000 2.864 8 V HA 0.504 4.623 4.120 -0.001 0.000 0.314 8 V C -0.580 175.544 176.094 0.049 0.000 1.073 8 V CA -0.954 61.411 62.300 0.109 0.000 0.956 8 V CB 1.841 33.769 31.823 0.174 0.000 1.023 8 V HN 0.821 nan 8.190 nan 0.000 0.435 9 E N 2.374 122.596 120.200 0.037 0.000 2.156 9 E HA 0.697 5.046 4.350 -0.001 0.000 0.279 9 E C -1.366 175.244 176.600 0.018 0.000 0.965 9 E CA -0.580 55.836 56.400 0.025 0.000 0.789 9 E CB 1.462 31.177 29.700 0.025 0.000 1.098 9 E HN 0.755 nan 8.360 nan 0.000 0.397 10 L N 2.748 123.978 121.223 0.011 0.000 2.279 10 L HA 0.643 4.982 4.340 -0.001 0.000 0.262 10 L C -0.911 175.960 176.870 0.001 0.000 1.019 10 L CA -1.330 53.510 54.840 -0.001 0.000 0.823 10 L CB 2.172 44.221 42.059 -0.017 0.000 1.358 10 L HN 0.289 nan 8.230 nan 0.000 0.432 11 V N 0.586 120.497 119.914 -0.004 0.000 2.398 11 V HA 0.474 4.593 4.120 -0.001 0.000 0.282 11 V C 0.263 176.353 176.094 -0.007 0.000 1.014 11 V CA -0.533 61.768 62.300 0.001 0.000 0.838 11 V CB 1.356 33.183 31.823 0.007 0.000 1.018 11 V HN 0.853 nan 8.190 nan 0.000 0.432 12 G N 2.791 111.582 108.800 -0.015 0.000 2.395 12 G HA2 0.635 4.594 3.960 -0.001 0.000 0.283 12 G HA3 0.635 4.594 3.960 -0.001 0.000 0.283 12 G C 0.030 174.931 174.900 0.001 0.000 1.178 12 G CA 0.042 45.129 45.100 -0.022 0.000 0.837 12 G HN 0.735 nan 8.290 nan 0.000 0.518 13 T N -1.861 112.696 114.554 0.006 0.000 2.916 13 T HA 0.796 5.146 4.350 -0.001 0.000 0.292 13 T C -0.374 174.347 174.700 0.035 0.000 1.064 13 T CA -0.789 61.329 62.100 0.030 0.000 1.011 13 T CB 2.150 71.031 68.868 0.021 0.000 1.152 13 T HN 1.202 nan 8.240 nan 0.000 0.510 14 S N -0.606 115.137 115.700 0.073 0.000 2.608 14 S HA 0.269 4.738 4.470 -0.001 0.000 0.285 14 S C -0.340 174.346 174.600 0.142 0.000 1.108 14 S CA -0.608 57.639 58.200 0.078 0.000 0.858 14 S CB 1.444 64.678 63.200 0.057 0.000 1.077 14 S HN 0.838 nan 8.310 nan 0.000 0.450 15 E N 1.085 121.347 120.200 0.104 0.000 2.447 15 E HA 0.040 4.390 4.350 -0.001 0.000 0.195 15 E C 0.798 177.507 176.600 0.182 0.000 1.028 15 E CA 0.110 56.576 56.400 0.109 0.000 0.876 15 E CB 0.243 29.968 29.700 0.042 0.000 0.885 15 E HN 0.506 nan 8.360 nan 0.000 0.500 16 E N 0.431 120.722 120.200 0.151 0.000 2.060 16 E HA 0.091 4.440 4.350 -0.001 0.000 0.189 16 E C 1.162 177.811 176.600 0.081 0.000 0.974 16 E CA 0.787 57.251 56.400 0.107 0.000 0.808 16 E CB 0.196 29.917 29.700 0.036 0.000 0.768 16 E HN 0.193 nan 8.360 nan 0.000 0.453 17 G N -0.973 107.801 108.800 -0.043 0.000 2.340 17 G HA2 0.268 4.227 3.960 -0.001 0.000 0.299 17 G HA3 0.268 4.227 3.960 -0.001 0.000 0.299 17 G C 0.164 174.767 174.900 -0.496 0.000 1.291 17 G CA -0.495 44.317 45.100 -0.480 0.000 0.841 17 G HN 0.031 nan 8.290 nan 0.000 0.500 18 L N -0.269 120.621 121.223 -0.556 0.000 1.988 18 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 18 L C 2.841 179.611 176.870 -0.166 0.000 1.071 18 L CA 1.804 56.458 54.840 -0.310 0.000 0.744 18 L CB -0.473 41.441 42.059 -0.241 0.000 0.893 18 L HN 0.656 nan 8.230 nan 0.000 0.433 19 E N 0.388 120.504 120.200 -0.141 0.000 2.130 19 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 19 E C 2.196 178.733 176.600 -0.104 0.000 0.998 19 E CA 1.578 57.917 56.400 -0.102 0.000 0.806 19 E CB -0.307 29.348 29.700 -0.075 0.000 0.738 19 E HN 0.484 nan 8.360 nan 0.000 0.459 20 A N 0.736 123.498 122.820 -0.095 0.000 1.898 20 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 20 A C 2.354 179.900 177.584 -0.063 0.000 1.181 20 A CA 1.740 53.737 52.037 -0.067 0.000 0.620 20 A CB -0.777 18.197 19.000 -0.043 0.000 0.819 20 A HN 0.303 nan 8.150 nan 0.000 0.442 21 A N -0.057 122.728 122.820 -0.058 0.000 1.902 21 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 21 A C 2.113 179.650 177.584 -0.079 0.000 1.181 21 A CA 1.488 53.504 52.037 -0.036 0.000 0.623 21 A CB -0.591 18.411 19.000 0.004 0.000 0.818 21 A HN 0.491 nan 8.150 nan 0.000 0.443 22 I N -0.551 119.945 120.570 -0.125 0.000 2.179 22 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 22 I C 2.746 178.724 176.117 -0.232 0.000 1.088 22 I CA 1.263 62.432 61.300 -0.219 0.000 1.357 22 I CB -0.347 37.463 38.000 -0.317 0.000 1.051 22 I HN 0.340 nan 8.210 nan 0.000 0.409 23 Q N 0.551 120.242 119.800 -0.181 0.000 2.135 23 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 23 Q C 2.461 178.395 176.000 -0.109 0.000 0.981 23 Q CA 1.856 57.572 55.803 -0.144 0.000 0.856 23 Q CB -0.443 28.235 28.738 -0.100 0.000 0.902 23 Q HN 0.593 nan 8.270 nan 0.000 0.425 24 A N 1.181 123.949 122.820 -0.086 0.000 1.883 24 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 24 A C 2.368 179.909 177.584 -0.071 0.000 1.186 24 A CA 2.069 54.068 52.037 -0.063 0.000 0.624 24 A CB -0.769 18.205 19.000 -0.043 0.000 0.822 24 A HN 0.385 nan 8.150 nan 0.000 0.444 25 A N -0.217 122.552 122.820 -0.085 0.000 1.883 25 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 25 A C 2.175 179.701 177.584 -0.096 0.000 1.186 25 A CA 1.612 53.599 52.037 -0.083 0.000 0.624 25 A CB -0.668 18.279 19.000 -0.089 0.000 0.822 25 A HN 0.492 nan 8.150 nan 0.000 0.444 26 L N -0.978 120.170 121.223 -0.126 0.000 2.093 26 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 26 L C 3.067 179.884 176.870 -0.088 0.000 1.085 26 L CA 0.943 55.713 54.840 -0.117 0.000 0.755 26 L CB -0.630 41.338 42.059 -0.151 0.000 0.904 26 L HN 0.454 nan 8.230 nan 0.000 0.435 27 A N 0.478 123.250 122.820 -0.080 0.000 1.898 27 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 27 A C 2.376 179.921 177.584 -0.064 0.000 1.181 27 A CA 1.793 53.791 52.037 -0.064 0.000 0.620 27 A CB -0.433 18.534 19.000 -0.055 0.000 0.819 27 A HN 0.303 nan 8.150 nan 0.000 0.442 28 R N 0.244 120.705 120.500 -0.065 0.000 2.115 28 R HA 0.084 4.424 4.340 -0.001 0.000 0.226 28 R C 2.046 178.299 176.300 -0.079 0.000 1.100 28 R CA 1.752 57.815 56.100 -0.063 0.000 0.980 28 R CB -0.879 29.388 30.300 -0.054 0.000 0.875 28 R HN 0.355 nan 8.270 nan 0.000 0.445 29 A N 0.998 123.764 122.820 -0.090 0.000 1.908 29 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 29 A C 2.121 179.622 177.584 -0.138 0.000 1.181 29 A CA 1.596 53.561 52.037 -0.120 0.000 0.627 29 A CB -0.521 18.408 19.000 -0.118 0.000 0.818 29 A HN 0.392 nan 8.150 nan 0.000 0.445 30 R N -0.369 120.065 120.500 -0.110 0.000 2.170 30 R HA -0.143 4.197 4.340 -0.001 0.000 0.242 30 R C 1.829 178.066 176.300 -0.105 0.000 1.145 30 R CA 1.348 57.385 56.100 -0.105 0.000 0.984 30 R CB -0.231 30.024 30.300 -0.075 0.000 0.869 30 R HN 0.408 nan 8.270 nan 0.000 0.455 31 K N -0.323 120.021 120.400 -0.093 0.000 2.097 31 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 31 K C 1.923 178.468 176.600 -0.092 0.000 1.050 31 K CA 1.848 58.086 56.287 -0.081 0.000 0.938 31 K CB -0.068 32.393 32.500 -0.065 0.000 0.718 31 K HN 0.368 nan 8.250 nan 0.000 0.442 32 T N -2.884 111.600 114.554 -0.117 0.000 3.004 32 T HA 0.312 4.661 4.350 -0.001 0.000 0.266 32 T C 0.688 175.278 174.700 -0.184 0.000 0.986 32 T CA -0.376 61.650 62.100 -0.123 0.000 0.902 32 T CB 0.166 68.972 68.868 -0.103 0.000 1.118 32 T HN -0.116 nan 8.240 nan 0.000 0.522 33 L N 1.431 122.501 121.223 -0.255 0.000 2.346 33 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 33 L C -0.177 176.500 176.870 -0.323 0.000 1.007 33 L CA -1.266 53.325 54.840 -0.414 0.000 0.818 33 L CB 2.156 43.789 42.059 -0.710 0.000 1.284 33 L HN -0.045 nan 8.230 nan 0.000 0.424 34 R N 0.986 121.312 120.500 -0.290 0.000 2.732 34 R HA 0.506 4.845 4.340 -0.001 0.000 0.278 34 R C -0.643 175.551 176.300 -0.175 0.000 0.976 34 R CA -0.947 54.965 56.100 -0.313 0.000 0.963 34 R CB 1.075 31.150 30.300 -0.375 0.000 1.150 34 R HN 0.634 nan 8.270 nan 0.000 0.478 35 H N 0.116 119.229 119.070 0.072 0.000 2.839 35 H HA -0.153 4.403 4.556 -0.001 0.000 0.298 35 H C -0.596 174.868 175.328 0.228 0.000 1.224 35 H CA 0.225 56.364 56.048 0.152 0.000 1.144 35 H CB -1.729 28.140 29.762 0.179 0.000 1.372 35 H HN 0.452 nan 8.280 nan 0.000 0.408 36 L N 1.336 122.669 121.223 0.183 0.000 2.534 36 L HA -0.020 4.319 4.340 -0.001 0.000 0.271 36 L C 1.334 178.354 176.870 0.251 0.000 1.178 36 L CA 0.534 55.492 54.840 0.196 0.000 0.907 36 L CB 0.417 42.515 42.059 0.066 0.000 1.164 36 L HN 0.155 nan 8.230 nan 0.000 0.482 37 D N 1.913 122.504 120.400 0.319 0.000 2.597 37 D HA 0.091 4.731 4.640 -0.001 0.000 0.261 37 D C -0.130 176.431 176.300 0.435 0.000 1.023 37 D CA 0.579 54.814 54.000 0.391 0.000 0.927 37 D CB 0.519 41.646 40.800 0.545 0.000 1.168 37 D HN 0.563 nan 8.370 nan 0.000 0.491 38 W N 0.865 122.236 121.300 0.120 0.000 3.025 38 W HA 0.569 5.228 4.660 -0.001 0.000 0.343 38 W C -1.856 174.760 176.519 0.162 0.000 1.246 38 W CA -1.375 56.010 57.345 0.065 0.000 1.178 38 W CB 0.447 29.855 29.460 -0.085 0.000 1.463 38 W HN -0.177 nan 8.180 nan 0.000 0.578 39 F N -0.166 119.828 119.950 0.073 0.000 2.626 39 F HA 0.822 5.348 4.527 -0.001 0.000 0.311 39 F C -1.188 174.680 175.800 0.113 0.000 1.088 39 F CA -1.575 56.388 58.000 -0.061 0.000 0.949 39 F CB 2.108 41.094 39.000 -0.024 0.000 1.322 39 F HN 0.478 nan 8.300 nan 0.000 0.461 40 E N 1.684 121.988 120.200 0.172 0.000 2.246 40 E HA 0.488 4.838 4.350 -0.001 0.000 0.266 40 E C -1.537 175.184 176.600 0.201 0.000 0.880 40 E CA -1.177 55.299 56.400 0.128 0.000 0.762 40 E CB 2.973 32.758 29.700 0.141 0.000 1.180 40 E HN 0.548 nan 8.360 nan 0.000 0.416 41 V N 4.486 124.519 119.914 0.199 0.000 2.455 41 V HA 0.041 4.160 4.120 -0.001 0.000 0.273 41 V C 0.955 177.110 176.094 0.103 0.000 1.045 41 V CA 0.033 62.435 62.300 0.170 0.000 0.976 41 V CB 0.915 32.838 31.823 0.167 0.000 0.993 41 V HN 0.645 nan 8.190 nan 0.000 0.475 42 K N 2.978 123.429 120.400 0.085 0.000 2.214 42 K HA 0.293 4.612 4.320 -0.001 0.000 0.201 42 K C 0.396 177.027 176.600 0.052 0.000 1.049 42 K CA 0.698 57.022 56.287 0.062 0.000 0.978 42 K CB 0.579 33.111 32.500 0.054 0.000 0.842 42 K HN 0.739 nan 8.250 nan 0.000 0.474 43 E N -0.165 120.067 120.200 0.053 0.000 2.413 43 E HA 0.470 4.820 4.350 -0.001 0.000 0.277 43 E C -0.998 175.634 176.600 0.053 0.000 0.958 43 E CA -0.499 55.929 56.400 0.047 0.000 0.779 43 E CB 2.774 32.497 29.700 0.040 0.000 1.278 43 E HN -0.091 nan 8.360 nan 0.000 0.456 44 I N 2.608 123.211 120.570 0.055 0.000 2.468 44 I HA 0.425 4.594 4.170 -0.001 0.000 0.285 44 I C -0.243 175.917 176.117 0.072 0.000 1.039 44 I CA -0.487 60.855 61.300 0.069 0.000 1.074 44 I CB 1.069 39.111 38.000 0.070 0.000 1.228 44 I HN 0.485 nan 8.210 nan 0.000 0.436 45 R N 4.558 125.104 120.500 0.076 0.000 2.962 45 R HA 0.981 5.320 4.340 -0.001 0.000 0.256 45 R C -0.797 175.536 176.300 0.056 0.000 1.199 45 R CA -1.006 55.128 56.100 0.057 0.000 1.012 45 R CB 2.193 32.514 30.300 0.034 0.000 1.289 45 R HN 0.589 nan 8.270 nan 0.000 0.462 46 G N -0.334 108.472 108.800 0.009 0.000 2.349 46 G HA2 0.376 4.335 3.960 -0.001 0.000 0.294 46 G HA3 0.376 4.335 3.960 -0.001 0.000 0.294 46 G C -1.379 173.483 174.900 -0.062 0.000 1.380 46 G CA -0.354 44.722 45.100 -0.039 0.000 0.811 46 G HN 0.792 nan 8.290 nan 0.000 0.519 47 T N -1.442 113.057 114.554 -0.090 0.000 2.929 47 T HA 0.766 5.116 4.350 -0.001 0.000 0.284 47 T C -0.083 174.556 174.700 -0.102 0.000 1.014 47 T CA -0.632 61.423 62.100 -0.076 0.000 1.051 47 T CB 1.689 70.521 68.868 -0.059 0.000 1.028 47 T HN 0.531 nan 8.240 nan 0.000 0.485 48 I N 1.319 121.845 120.570 -0.074 0.000 2.404 48 I HA 0.635 4.804 4.170 -0.001 0.000 0.293 48 I C 0.821 176.903 176.117 -0.058 0.000 0.992 48 I CA -0.797 60.458 61.300 -0.074 0.000 1.149 48 I CB 1.803 39.771 38.000 -0.055 0.000 1.315 48 I HN 0.946 nan 8.210 nan 0.000 0.446 49 G N 3.263 112.027 108.800 -0.060 0.000 3.075 49 G HA2 0.347 4.306 3.960 -0.001 0.000 0.253 49 G HA3 0.347 4.306 3.960 -0.001 0.000 0.253 49 G C 0.241 175.120 174.900 -0.035 0.000 1.353 49 G CA -0.304 44.769 45.100 -0.044 0.000 1.051 49 G HN 0.661 nan 8.290 nan 0.000 0.553 50 E N -0.496 119.688 120.200 -0.027 0.000 2.268 50 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 50 E C 2.089 178.677 176.600 -0.019 0.000 0.995 50 E CA 0.981 57.369 56.400 -0.020 0.000 0.836 50 E CB 0.066 29.756 29.700 -0.016 0.000 0.763 50 E HN 0.367 nan 8.360 nan 0.000 0.491 51 A N 0.401 123.207 122.820 -0.023 0.000 2.308 51 A HA 0.468 4.788 4.320 -0.001 0.000 0.217 51 A C 1.067 178.636 177.584 -0.025 0.000 1.216 51 A CA 0.647 52.673 52.037 -0.019 0.000 0.864 51 A CB 0.253 19.243 19.000 -0.015 0.000 0.902 51 A HN 0.307 nan 8.150 nan 0.000 0.499 52 G N -1.174 107.603 108.800 -0.038 0.000 2.637 52 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.211 52 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.211 52 G C -0.248 174.597 174.900 -0.092 0.000 1.213 52 G CA -0.320 44.750 45.100 -0.050 0.000 1.207 52 G HN 0.691 nan 8.290 nan 0.000 0.559 53 V N 2.962 122.792 119.914 -0.140 0.000 2.493 53 V HA 0.272 4.391 4.120 -0.001 0.000 0.292 53 V C 1.705 177.660 176.094 -0.232 0.000 1.016 53 V CA 1.623 63.755 62.300 -0.278 0.000 1.097 53 V CB 1.119 32.595 31.823 -0.578 0.000 0.947 53 V HN 0.869 nan 8.190 nan 0.000 0.479 54 K N 4.195 124.475 120.400 -0.199 0.000 2.017 54 K HA 0.142 4.462 4.320 -0.001 0.000 0.207 54 K C 0.460 176.972 176.600 -0.148 0.000 1.035 54 K CA 0.694 56.903 56.287 -0.129 0.000 0.947 54 K CB 0.323 32.770 32.500 -0.090 0.000 0.749 54 K HN 0.773 nan 8.250 nan 0.000 0.443 55 E N -0.278 119.822 120.200 -0.166 0.000 2.272 55 E HA 0.206 4.555 4.350 -0.001 0.000 0.269 55 E C -1.649 174.858 176.600 -0.155 0.000 0.877 55 E CA -0.742 55.591 56.400 -0.113 0.000 0.755 55 E CB 1.676 31.355 29.700 -0.034 0.000 1.192 55 E HN 0.112 nan 8.360 nan 0.000 0.422 56 Y N 1.417 121.713 120.300 -0.007 0.000 2.304 56 Y HA 0.196 4.746 4.550 -0.000 0.000 0.328 56 Y C 0.209 176.104 175.900 -0.008 0.000 1.123 56 Y CA -0.161 57.935 58.100 -0.006 0.000 1.218 56 Y CB 1.150 39.606 38.460 -0.006 0.000 1.207 56 Y HN 0.266 nan 8.280 nan 0.000 0.495 57 Q N 2.430 122.319 119.800 0.148 0.000 2.309 57 Q HA 0.570 4.910 4.340 -0.001 0.000 0.270 57 Q C -1.494 174.550 176.000 0.074 0.000 1.023 57 Q CA -0.846 55.006 55.803 0.081 0.000 0.758 57 Q CB 2.512 31.276 28.738 0.044 0.000 1.247 57 Q HN 0.389 nan 8.270 nan 0.000 0.455 58 V N 3.115 123.059 119.914 0.050 0.000 2.357 58 V HA 0.298 4.418 4.120 -0.001 0.000 0.284 58 V C -0.123 175.988 176.094 0.029 0.000 1.018 58 V CA -0.782 61.541 62.300 0.039 0.000 0.841 58 V CB 1.628 33.461 31.823 0.017 0.000 0.991 58 V HN 0.543 nan 8.190 nan 0.000 0.437 59 V N 7.223 127.161 119.914 0.039 0.000 2.461 59 V HA 0.524 4.643 4.120 -0.001 0.000 0.275 59 V C -0.148 175.976 176.094 0.050 0.000 1.047 59 V CA -0.248 62.074 62.300 0.036 0.000 0.955 59 V CB 0.972 32.817 31.823 0.036 0.000 0.988 59 V HN 0.752 nan 8.190 nan 0.000 0.471 60 L N 2.933 124.183 121.223 0.046 0.000 2.409 60 L HA 0.788 5.128 4.340 -0.001 0.000 0.255 60 L C -0.715 176.190 176.870 0.057 0.000 1.027 60 L CA -1.081 53.806 54.840 0.077 0.000 0.834 60 L CB 1.861 43.986 42.059 0.109 0.000 1.426 60 L HN 0.466 nan 8.230 nan 0.000 0.411 61 E N 0.409 120.649 120.200 0.067 0.000 2.179 61 E HA 0.705 5.055 4.350 -0.001 0.000 0.275 61 E C -1.333 175.238 176.600 -0.048 0.000 0.945 61 E CA -0.919 55.487 56.400 0.009 0.000 0.792 61 E CB 2.506 32.211 29.700 0.008 0.000 1.125 61 E HN 0.485 nan 8.360 nan 0.000 0.397 62 V N 2.509 122.370 119.914 -0.088 0.000 2.384 62 V HA 0.498 4.617 4.120 -0.001 0.000 0.287 62 V C 0.337 176.251 176.094 -0.301 0.000 1.020 62 V CA -0.713 61.502 62.300 -0.141 0.000 0.850 62 V CB 1.646 33.464 31.823 -0.009 0.000 0.987 62 V HN 0.763 nan 8.190 nan 0.000 0.436 63 G N 4.501 112.769 108.800 -0.886 0.000 2.348 63 G HA2 0.751 4.710 3.960 -0.001 0.000 0.312 63 G HA3 0.751 4.710 3.960 -0.001 0.000 0.312 63 G C -1.041 173.644 174.900 -0.358 0.000 1.126 63 G CA -0.358 43.950 45.100 -1.320 0.000 0.865 63 G HN 0.724 nan 8.290 nan 0.000 0.474 64 F N -0.066 119.828 119.950 -0.093 0.000 2.619 64 F HA 0.667 5.193 4.527 -0.001 0.000 0.308 64 F C -0.304 175.706 175.800 0.351 0.000 1.097 64 F CA -1.695 56.418 58.000 0.187 0.000 0.953 64 F CB 1.675 40.729 39.000 0.089 0.000 1.287 64 F HN 0.508 nan 8.300 nan 0.000 0.446 65 R N 3.109 123.898 120.500 0.482 0.000 2.401 65 R HA 0.440 4.779 4.340 -0.001 0.000 0.299 65 R C -1.000 175.338 176.300 0.062 0.000 1.064 65 R CA -0.388 55.728 56.100 0.026 0.000 1.000 65 R CB 0.477 30.740 30.300 -0.063 0.000 0.973 65 R HN 0.883 nan 8.270 nan 0.000 0.438 66 L N 4.170 125.323 121.223 -0.117 0.000 2.349 66 L HA 0.164 4.503 4.340 -0.001 0.000 0.275 66 L C 0.437 177.275 176.870 -0.053 0.000 1.115 66 L CA -0.058 54.775 54.840 -0.011 0.000 0.820 66 L CB 1.216 43.235 42.059 -0.066 0.000 1.135 66 L HN 0.648 nan 8.230 nan 0.000 0.445 67 E N 3.197 123.411 120.200 0.023 0.000 2.383 67 E HA 0.215 4.565 4.350 -0.001 0.000 0.264 67 E C -0.515 176.068 176.600 -0.028 0.000 1.050 67 E CA -0.153 56.234 56.400 -0.021 0.000 0.896 67 E CB 0.620 30.350 29.700 0.051 0.000 0.982 67 E HN 0.470 nan 8.360 nan 0.000 0.424 68 E N 0.000 120.173 120.200 -0.045 0.000 2.725 68 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 68 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440