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 2dev_1_A 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 45.090 45.100 -0.017 0.000 0.502 3 K N -0.299 120.071 120.400 -0.050 0.000 2.276 3 K HA 0.533 4.853 4.320 -0.000 0.000 0.259 3 K C -0.898 175.637 176.600 -0.108 0.000 1.001 3 K CA 0.101 56.310 56.287 -0.129 0.000 0.927 3 K CB 1.426 33.811 32.500 -0.192 0.000 0.969 3 K HN 0.201 nan 8.250 nan 0.000 0.490 4 V N 3.078 122.874 119.914 -0.196 0.000 2.668 4 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 4 V C -1.285 174.710 176.094 -0.165 0.000 1.071 4 V CA -0.913 61.342 62.300 -0.076 0.000 0.894 4 V CB 1.056 32.858 31.823 -0.034 0.000 1.008 4 V HN 0.622 nan 8.190 nan 0.000 0.425 5 Y N 2.430 122.731 120.300 0.002 0.000 2.568 5 Y HA 0.717 5.267 4.550 -0.000 0.000 0.327 5 Y C 0.234 176.028 175.900 -0.177 0.000 1.163 5 Y CA -0.793 57.283 58.100 -0.041 0.000 1.219 5 Y CB 1.670 40.210 38.460 0.133 0.000 1.308 5 Y HN 0.497 nan 8.280 nan 0.000 0.503 6 K N 0.990 121.198 120.400 -0.320 0.000 2.426 6 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 6 K C -1.835 174.330 176.600 -0.725 0.000 0.941 6 K CA -0.870 55.097 56.287 -0.533 0.000 0.808 6 K CB 1.445 33.545 32.500 -0.667 0.000 1.265 6 K HN 0.611 nan 8.250 nan 0.000 0.432 7 K N 2.511 122.714 120.400 -0.329 0.000 2.376 7 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 7 K C -0.971 175.614 176.600 -0.026 0.000 0.939 7 K CA -0.991 55.179 56.287 -0.194 0.000 0.809 7 K CB 2.033 34.482 32.500 -0.085 0.000 1.121 7 K HN 0.434 nan 8.250 nan 0.000 0.425 8 V N -1.068 118.894 119.914 0.080 0.000 2.864 8 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 8 V C -0.539 175.589 176.094 0.056 0.000 1.073 8 V CA -0.933 61.432 62.300 0.108 0.000 0.956 8 V CB 1.866 33.800 31.823 0.185 0.000 1.023 8 V HN 0.814 nan 8.190 nan 0.000 0.435 9 E N 2.331 122.557 120.200 0.043 0.000 2.133 9 E HA 0.674 5.024 4.350 -0.000 0.000 0.274 9 E C -1.398 175.216 176.600 0.024 0.000 0.930 9 E CA -0.563 55.855 56.400 0.031 0.000 0.770 9 E CB 1.466 31.183 29.700 0.029 0.000 1.104 9 E HN 0.746 nan 8.360 nan 0.000 0.403 10 L N 2.831 124.064 121.223 0.016 0.000 2.301 10 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 10 L C -0.837 176.035 176.870 0.003 0.000 1.016 10 L CA -1.303 53.540 54.840 0.004 0.000 0.821 10 L CB 2.189 44.241 42.059 -0.012 0.000 1.346 10 L HN 0.287 nan 8.230 nan 0.000 0.429 11 V N 0.791 120.704 119.914 -0.002 0.000 2.357 11 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 11 V C 0.405 176.495 176.094 -0.007 0.000 1.015 11 V CA -0.572 61.729 62.300 0.002 0.000 0.827 11 V CB 1.220 33.048 31.823 0.008 0.000 1.018 11 V HN 0.855 nan 8.190 nan 0.000 0.432 12 G N 2.971 111.761 108.800 -0.016 0.000 2.415 12 G HA2 0.568 4.528 3.960 -0.000 0.000 0.269 12 G HA3 0.568 4.528 3.960 -0.000 0.000 0.269 12 G C 0.119 175.018 174.900 -0.000 0.000 1.209 12 G CA 0.084 45.169 45.100 -0.024 0.000 0.835 12 G HN 0.718 nan 8.290 nan 0.000 0.534 13 T N -1.729 112.828 114.554 0.005 0.000 2.908 13 T HA 0.768 5.118 4.350 -0.000 0.000 0.290 13 T C -0.378 174.344 174.700 0.036 0.000 1.034 13 T CA -0.788 61.330 62.100 0.030 0.000 1.010 13 T CB 2.119 71.000 68.868 0.021 0.000 1.068 13 T HN 1.147 nan 8.240 nan 0.000 0.481 14 S N 0.040 115.786 115.700 0.077 0.000 2.578 14 S HA 0.279 4.749 4.470 -0.000 0.000 0.285 14 S C -0.171 174.526 174.600 0.160 0.000 1.126 14 S CA -0.641 57.608 58.200 0.082 0.000 0.878 14 S CB 1.581 64.810 63.200 0.047 0.000 1.091 14 S HN 0.826 nan 8.310 nan 0.000 0.450 15 E N 1.371 121.642 120.200 0.118 0.000 2.447 15 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 15 E C 0.972 177.690 176.600 0.197 0.000 1.028 15 E CA 0.160 56.641 56.400 0.134 0.000 0.876 15 E CB 0.226 29.962 29.700 0.059 0.000 0.885 15 E HN 0.556 nan 8.360 nan 0.000 0.500 16 E N 0.473 120.756 120.200 0.138 0.000 2.014 16 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 16 E C 1.189 177.800 176.600 0.019 0.000 0.980 16 E CA 0.889 57.335 56.400 0.077 0.000 0.807 16 E CB 0.035 29.743 29.700 0.014 0.000 0.770 16 E HN 0.183 nan 8.360 nan 0.000 0.451 17 G N -1.108 107.602 108.800 -0.150 0.000 2.430 17 G HA2 0.304 4.264 3.960 -0.000 0.000 0.300 17 G HA3 0.304 4.264 3.960 -0.000 0.000 0.300 17 G C 0.256 174.841 174.900 -0.524 0.000 1.330 17 G CA -0.549 44.208 45.100 -0.573 0.000 0.813 17 G HN 0.047 nan 8.290 nan 0.000 0.487 18 L N -0.259 120.629 121.223 -0.557 0.000 1.994 18 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 18 L C 2.844 179.614 176.870 -0.167 0.000 1.071 18 L CA 1.822 56.486 54.840 -0.293 0.000 0.745 18 L CB -0.403 41.532 42.059 -0.207 0.000 0.892 18 L HN 0.641 nan 8.230 nan 0.000 0.431 19 E N 0.328 120.440 120.200 -0.146 0.000 2.097 19 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 19 E C 2.218 178.753 176.600 -0.108 0.000 1.000 19 E CA 1.538 57.876 56.400 -0.104 0.000 0.804 19 E CB -0.336 29.318 29.700 -0.076 0.000 0.740 19 E HN 0.489 nan 8.360 nan 0.000 0.454 20 A N 0.909 123.665 122.820 -0.106 0.000 1.877 20 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 20 A C 2.391 179.931 177.584 -0.074 0.000 1.186 20 A CA 1.831 53.821 52.037 -0.078 0.000 0.620 20 A CB -0.947 18.018 19.000 -0.058 0.000 0.822 20 A HN 0.301 nan 8.150 nan 0.000 0.443 21 A N 0.106 122.885 122.820 -0.069 0.000 1.883 21 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 21 A C 2.140 179.673 177.584 -0.085 0.000 1.186 21 A CA 1.680 53.690 52.037 -0.045 0.000 0.624 21 A CB -0.697 18.298 19.000 -0.008 0.000 0.822 21 A HN 0.517 nan 8.150 nan 0.000 0.444 22 I N -0.516 119.976 120.570 -0.128 0.000 2.163 22 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 22 I C 2.776 178.751 176.117 -0.237 0.000 1.085 22 I CA 1.464 62.630 61.300 -0.222 0.000 1.347 22 I CB -0.464 37.347 38.000 -0.315 0.000 1.044 22 I HN 0.408 nan 8.210 nan 0.000 0.408 23 Q N 0.589 120.281 119.800 -0.180 0.000 2.124 23 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 23 Q C 2.467 178.402 176.000 -0.109 0.000 0.977 23 Q CA 1.738 57.455 55.803 -0.143 0.000 0.850 23 Q CB -0.432 28.246 28.738 -0.099 0.000 0.901 23 Q HN 0.581 nan 8.270 nan 0.000 0.429 24 A N 1.404 124.171 122.820 -0.088 0.000 1.883 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 24 A C 2.368 179.909 177.584 -0.071 0.000 1.186 24 A CA 2.124 54.123 52.037 -0.064 0.000 0.624 24 A CB -0.721 18.252 19.000 -0.045 0.000 0.822 24 A HN 0.391 nan 8.150 nan 0.000 0.444 25 A N -0.474 122.294 122.820 -0.087 0.000 1.898 25 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 25 A C 2.173 179.700 177.584 -0.095 0.000 1.181 25 A CA 1.414 53.401 52.037 -0.084 0.000 0.620 25 A CB -0.535 18.412 19.000 -0.089 0.000 0.819 25 A HN 0.473 nan 8.150 nan 0.000 0.442 26 L N -0.871 120.276 121.223 -0.126 0.000 2.056 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 26 L C 3.134 179.953 176.870 -0.084 0.000 1.078 26 L CA 0.970 55.742 54.840 -0.113 0.000 0.749 26 L CB -0.762 41.211 42.059 -0.143 0.000 0.901 26 L HN 0.449 nan 8.230 nan 0.000 0.433 27 A N 0.713 123.487 122.820 -0.078 0.000 1.873 27 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 27 A C 2.357 179.904 177.584 -0.062 0.000 1.193 27 A CA 2.298 54.298 52.037 -0.062 0.000 0.629 27 A CB -0.584 18.384 19.000 -0.054 0.000 0.826 27 A HN 0.324 nan 8.150 nan 0.000 0.447 28 R N 0.163 120.626 120.500 -0.062 0.000 2.120 28 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 28 R C 2.028 178.282 176.300 -0.076 0.000 1.123 28 R CA 1.834 57.898 56.100 -0.061 0.000 0.975 28 R CB -0.906 29.362 30.300 -0.052 0.000 0.866 28 R HN 0.406 nan 8.270 nan 0.000 0.446 29 A N 0.480 123.249 122.820 -0.085 0.000 1.898 29 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 29 A C 2.244 179.748 177.584 -0.135 0.000 1.181 29 A CA 1.403 53.373 52.037 -0.111 0.000 0.620 29 A CB -0.581 18.358 19.000 -0.102 0.000 0.819 29 A HN 0.389 nan 8.150 nan 0.000 0.442 30 R N 0.040 120.476 120.500 -0.106 0.000 2.127 30 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 30 R C 1.942 178.176 176.300 -0.109 0.000 1.134 30 R CA 1.675 57.713 56.100 -0.104 0.000 0.975 30 R CB -0.212 30.044 30.300 -0.072 0.000 0.865 30 R HN 0.535 nan 8.270 nan 0.000 0.447 31 K N -0.918 119.425 120.400 -0.094 0.000 2.103 31 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 31 K C 1.583 178.124 176.600 -0.098 0.000 1.048 31 K CA 1.910 58.147 56.287 -0.084 0.000 0.930 31 K CB 0.066 32.526 32.500 -0.068 0.000 0.716 31 K HN 0.370 nan 8.250 nan 0.000 0.444 32 T N -2.842 111.637 114.554 -0.125 0.000 3.058 32 T HA 0.303 4.653 4.350 -0.000 0.000 0.278 32 T C 0.235 174.811 174.700 -0.207 0.000 0.974 32 T CA -0.465 61.553 62.100 -0.136 0.000 0.893 32 T CB 0.185 68.987 68.868 -0.109 0.000 1.138 32 T HN -0.124 nan 8.240 nan 0.000 0.529 33 L N 1.616 122.673 121.223 -0.277 0.000 2.365 33 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 33 L C -0.265 176.383 176.870 -0.370 0.000 1.000 33 L CA -1.214 53.352 54.840 -0.455 0.000 0.819 33 L CB 2.397 44.005 42.059 -0.752 0.000 1.284 33 L HN -0.024 nan 8.230 nan 0.000 0.418 34 R N 1.965 122.248 120.500 -0.360 0.000 2.540 34 R HA 0.482 4.822 4.340 -0.000 0.000 0.287 34 R C -0.639 175.509 176.300 -0.254 0.000 0.980 34 R CA -0.901 54.958 56.100 -0.401 0.000 0.966 34 R CB 0.895 30.850 30.300 -0.576 0.000 1.106 34 R HN 0.634 nan 8.270 nan 0.000 0.480 35 H N 0.276 119.373 119.070 0.045 0.000 2.880 35 H HA -0.142 4.414 4.556 -0.000 0.000 0.304 35 H C -0.483 174.965 175.328 0.199 0.000 1.259 35 H CA 0.151 56.273 56.048 0.123 0.000 1.153 35 H CB -1.817 28.034 29.762 0.148 0.000 1.395 35 H HN 0.486 nan 8.280 nan 0.000 0.420 36 L N 0.961 122.299 121.223 0.192 0.000 2.490 36 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 36 L C 1.278 178.296 176.870 0.246 0.000 1.201 36 L CA 0.670 55.629 54.840 0.199 0.000 0.869 36 L CB 0.460 42.566 42.059 0.078 0.000 1.123 36 L HN 0.175 nan 8.230 nan 0.000 0.484 37 D N 1.294 121.863 120.400 0.282 0.000 2.753 37 D HA 0.098 4.738 4.640 -0.000 0.000 0.291 37 D C -0.207 176.330 176.300 0.395 0.000 1.075 37 D CA 0.504 54.724 54.000 0.366 0.000 0.946 37 D CB 0.636 41.769 40.800 0.555 0.000 1.376 37 D HN 0.577 nan 8.370 nan 0.000 0.482 38 W N 1.105 122.474 121.300 0.115 0.000 3.042 38 W HA 0.588 5.247 4.660 -0.000 0.000 0.342 38 W C -1.879 174.722 176.519 0.136 0.000 1.240 38 W CA -1.367 56.006 57.345 0.046 0.000 1.166 38 W CB 0.471 29.872 29.460 -0.099 0.000 1.469 38 W HN -0.168 nan 8.180 nan 0.000 0.579 39 F N -0.086 119.821 119.950 -0.072 0.000 2.613 39 F HA 0.824 5.351 4.527 -0.000 0.000 0.310 39 F C -1.227 174.623 175.800 0.084 0.000 1.085 39 F CA -1.602 56.314 58.000 -0.140 0.000 0.945 39 F CB 2.079 41.041 39.000 -0.064 0.000 1.298 39 F HN 0.495 nan 8.300 nan 0.000 0.455 40 E N 1.787 122.094 120.200 0.177 0.000 2.275 40 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 40 E C -1.575 175.151 176.600 0.210 0.000 0.882 40 E CA -1.204 55.280 56.400 0.141 0.000 0.758 40 E CB 3.035 32.829 29.700 0.156 0.000 1.195 40 E HN 0.543 nan 8.360 nan 0.000 0.419 41 V N 3.896 123.932 119.914 0.202 0.000 2.455 41 V HA 0.067 4.187 4.120 -0.000 0.000 0.273 41 V C 0.952 177.109 176.094 0.104 0.000 1.045 41 V CA 0.274 62.676 62.300 0.170 0.000 0.976 41 V CB 1.016 32.942 31.823 0.170 0.000 0.993 41 V HN 0.696 nan 8.190 nan 0.000 0.475 42 K N 2.713 123.165 120.400 0.086 0.000 2.190 42 K HA 0.250 4.570 4.320 -0.000 0.000 0.202 42 K C 0.211 176.843 176.600 0.053 0.000 1.045 42 K CA 0.582 56.906 56.287 0.063 0.000 0.976 42 K CB 0.485 33.018 32.500 0.055 0.000 0.849 42 K HN 0.727 nan 8.250 nan 0.000 0.468 43 E N 0.069 120.301 120.200 0.054 0.000 2.383 43 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 43 E C -1.258 175.375 176.600 0.054 0.000 0.918 43 E CA -0.518 55.910 56.400 0.048 0.000 0.764 43 E CB 2.827 32.551 29.700 0.039 0.000 1.252 43 E HN -0.041 nan 8.360 nan 0.000 0.449 44 I N 2.674 123.277 120.570 0.055 0.000 2.468 44 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 44 I C -0.214 175.944 176.117 0.068 0.000 1.038 44 I CA -0.419 60.923 61.300 0.070 0.000 1.083 44 I CB 1.026 39.071 38.000 0.076 0.000 1.223 44 I HN 0.501 nan 8.210 nan 0.000 0.443 45 R N 4.565 125.106 120.500 0.068 0.000 3.041 45 R HA 1.001 5.341 4.340 -0.000 0.000 0.254 45 R C -0.520 175.804 176.300 0.040 0.000 1.244 45 R CA -1.191 54.937 56.100 0.047 0.000 1.023 45 R CB 1.751 32.067 30.300 0.027 0.000 1.332 45 R HN 0.582 nan 8.270 nan 0.000 0.463 46 G N -0.404 108.393 108.800 -0.004 0.000 2.316 46 G HA2 0.330 4.290 3.960 -0.000 0.000 0.296 46 G HA3 0.330 4.290 3.960 -0.000 0.000 0.296 46 G C -1.304 173.554 174.900 -0.071 0.000 1.399 46 G CA -0.424 44.647 45.100 -0.049 0.000 0.833 46 G HN 0.782 nan 8.290 nan 0.000 0.565 47 T N -1.308 113.191 114.554 -0.091 0.000 2.934 47 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 47 T C 0.106 174.745 174.700 -0.102 0.000 1.005 47 T CA -0.614 61.440 62.100 -0.077 0.000 1.041 47 T CB 1.678 70.511 68.868 -0.059 0.000 1.042 47 T HN 0.551 nan 8.240 nan 0.000 0.505 48 I N 1.265 121.791 120.570 -0.074 0.000 2.404 48 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 48 I C 0.805 176.889 176.117 -0.056 0.000 0.992 48 I CA -0.758 60.498 61.300 -0.073 0.000 1.149 48 I CB 1.763 39.731 38.000 -0.055 0.000 1.315 48 I HN 0.944 nan 8.210 nan 0.000 0.446 49 G N 3.441 112.206 108.800 -0.057 0.000 3.016 49 G HA2 0.352 4.312 3.960 -0.000 0.000 0.270 49 G HA3 0.352 4.312 3.960 -0.000 0.000 0.270 49 G C 0.265 175.146 174.900 -0.033 0.000 1.352 49 G CA -0.276 44.800 45.100 -0.041 0.000 1.060 49 G HN 0.655 nan 8.290 nan 0.000 0.538 50 E N -0.412 119.773 120.200 -0.024 0.000 2.150 50 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 50 E C 2.237 178.827 176.600 -0.018 0.000 0.985 50 E CA 1.051 57.440 56.400 -0.019 0.000 0.814 50 E CB 0.011 29.703 29.700 -0.014 0.000 0.752 50 E HN 0.373 nan 8.360 nan 0.000 0.466 51 A N 0.656 123.464 122.820 -0.020 0.000 2.278 51 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 51 A C 1.092 178.662 177.584 -0.023 0.000 1.213 51 A CA 0.771 52.798 52.037 -0.017 0.000 0.840 51 A CB -0.076 18.917 19.000 -0.012 0.000 0.866 51 A HN 0.324 nan 8.150 nan 0.000 0.489 52 G N -1.342 107.437 108.800 -0.035 0.000 2.545 52 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.211 52 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.211 52 G C -0.187 174.660 174.900 -0.088 0.000 1.167 52 G CA -0.368 44.703 45.100 -0.049 0.000 1.151 52 G HN 0.707 nan 8.290 nan 0.000 0.581 53 V N 2.909 122.741 119.914 -0.137 0.000 2.458 53 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 53 V C 1.785 177.748 176.094 -0.217 0.000 1.009 53 V CA 1.750 63.889 62.300 -0.268 0.000 1.091 53 V CB 1.040 32.524 31.823 -0.564 0.000 0.960 53 V HN 0.855 nan 8.190 nan 0.000 0.476 54 K N 4.260 124.553 120.400 -0.179 0.000 2.020 54 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 54 K C 0.527 177.053 176.600 -0.122 0.000 1.038 54 K CA 0.796 57.016 56.287 -0.112 0.000 0.947 54 K CB 0.317 32.770 32.500 -0.078 0.000 0.744 54 K HN 0.769 nan 8.250 nan 0.000 0.442 55 E N -0.382 119.731 120.200 -0.145 0.000 2.266 55 E HA 0.207 4.557 4.350 -0.000 0.000 0.268 55 E C -1.605 174.906 176.600 -0.147 0.000 0.879 55 E CA -0.738 55.607 56.400 -0.091 0.000 0.762 55 E CB 1.693 31.377 29.700 -0.027 0.000 1.199 55 E HN 0.101 nan 8.360 nan 0.000 0.422 56 Y N 1.287 121.583 120.300 -0.007 0.000 2.323 56 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 56 Y C 0.141 176.036 175.900 -0.009 0.000 1.092 56 Y CA -0.290 57.806 58.100 -0.006 0.000 1.150 56 Y CB 1.341 39.797 38.460 -0.007 0.000 1.200 56 Y HN 0.266 nan 8.280 nan 0.000 0.472 57 Q N 2.433 122.318 119.800 0.143 0.000 2.310 57 Q HA 0.594 4.934 4.340 -0.000 0.000 0.270 57 Q C -1.494 174.550 176.000 0.074 0.000 1.025 57 Q CA -0.850 55.000 55.803 0.078 0.000 0.772 57 Q CB 2.623 31.385 28.738 0.041 0.000 1.253 57 Q HN 0.398 nan 8.270 nan 0.000 0.450 58 V N 3.209 123.153 119.914 0.049 0.000 2.378 58 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 58 V C -0.250 175.860 176.094 0.028 0.000 1.016 58 V CA -0.769 61.554 62.300 0.039 0.000 0.840 58 V CB 1.682 33.515 31.823 0.016 0.000 0.994 58 V HN 0.546 nan 8.190 nan 0.000 0.431 59 V N 7.427 127.363 119.914 0.037 0.000 2.461 59 V HA 0.527 4.647 4.120 -0.000 0.000 0.275 59 V C 0.011 176.135 176.094 0.049 0.000 1.047 59 V CA -0.128 62.193 62.300 0.035 0.000 0.955 59 V CB 1.007 32.851 31.823 0.035 0.000 0.988 59 V HN 0.772 nan 8.190 nan 0.000 0.471 60 L N 2.107 123.357 121.223 0.046 0.000 2.479 60 L HA 0.819 5.159 4.340 -0.000 0.000 0.255 60 L C -0.872 176.034 176.870 0.060 0.000 1.026 60 L CA -0.944 53.942 54.840 0.077 0.000 0.842 60 L CB 2.643 44.765 42.059 0.106 0.000 1.444 60 L HN 0.405 nan 8.230 nan 0.000 0.409 61 E N 0.906 121.149 120.200 0.073 0.000 2.171 61 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 61 E C -1.354 175.221 176.600 -0.042 0.000 0.916 61 E CA -0.916 55.495 56.400 0.019 0.000 0.774 61 E CB 3.066 32.781 29.700 0.024 0.000 1.128 61 E HN 0.410 nan 8.360 nan 0.000 0.403 62 V N 2.208 122.075 119.914 -0.080 0.000 2.384 62 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 62 V C 0.363 176.268 176.094 -0.315 0.000 1.020 62 V CA -0.675 61.538 62.300 -0.145 0.000 0.850 62 V CB 1.618 33.444 31.823 0.004 0.000 0.987 62 V HN 0.769 nan 8.190 nan 0.000 0.436 63 G N 4.449 112.701 108.800 -0.913 0.000 2.356 63 G HA2 0.751 4.711 3.960 -0.000 0.000 0.322 63 G HA3 0.751 4.711 3.960 -0.000 0.000 0.322 63 G C -1.048 173.595 174.900 -0.428 0.000 1.125 63 G CA -0.358 43.959 45.100 -1.304 0.000 0.885 63 G HN 0.683 nan 8.290 nan 0.000 0.467 64 F N -0.131 119.774 119.950 -0.075 0.000 2.626 64 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 64 F C -0.255 175.749 175.800 0.340 0.000 1.088 64 F CA -1.746 56.360 58.000 0.177 0.000 0.949 64 F CB 1.710 40.759 39.000 0.081 0.000 1.322 64 F HN 0.511 nan 8.300 nan 0.000 0.461 65 R N 2.577 123.344 120.500 0.445 0.000 2.340 65 R HA 0.522 4.862 4.340 -0.000 0.000 0.300 65 R C -1.146 175.225 176.300 0.119 0.000 1.069 65 R CA -0.438 55.667 56.100 0.007 0.000 0.984 65 R CB 0.587 30.787 30.300 -0.167 0.000 1.003 65 R HN 0.876 nan 8.270 nan 0.000 0.459 66 L N 3.808 125.013 121.223 -0.031 0.000 2.350 66 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 66 L C 0.582 177.453 176.870 0.001 0.000 1.099 66 L CA -0.256 54.622 54.840 0.064 0.000 0.808 66 L CB 1.441 43.508 42.059 0.015 0.000 1.149 66 L HN 0.692 nan 8.230 nan 0.000 0.442 67 E N 1.227 121.464 120.200 0.062 0.000 2.359 67 E HA 0.077 4.427 4.350 -0.000 0.000 0.255 67 E C 0.607 177.208 176.600 0.002 0.000 1.191 67 E CA -0.565 55.846 56.400 0.019 0.000 0.952 67 E CB 0.827 30.576 29.700 0.081 0.000 1.152 67 E HN 0.536 nan 8.360 nan 0.000 0.496 68 E N 0.148 120.344 120.200 -0.006 0.000 2.063 68 E HA -0.234 4.116 4.350 -0.000 0.000 0.221 68 E C 1.052 177.654 176.600 0.004 0.000 1.052 68 E CA 1.997 58.393 56.400 -0.007 0.000 0.891 68 E CB -0.411 29.287 29.700 -0.002 0.000 0.792 68 E HN 0.602 nan 8.360 nan 0.000 0.482 69 T N 0.000 114.562 114.554 0.013 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 62.110 62.100 0.016 0.000 0.000 69 T CB 0.000 68.877 68.868 0.015 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000