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 2v21_1_F 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 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 K N 1.010 121.378 120.400 -0.053 0.000 2.270 3 K HA 0.582 4.902 4.320 -0.000 0.000 0.276 3 K C -0.823 175.690 176.600 -0.144 0.000 1.023 3 K CA -0.083 56.117 56.287 -0.144 0.000 0.955 3 K CB 2.399 34.799 32.500 -0.166 0.000 0.975 3 K HN 0.037 nan 8.250 nan 0.000 0.471 4 V N 3.759 123.522 119.914 -0.251 0.000 2.588 4 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 4 V C -1.093 174.811 176.094 -0.317 0.000 1.042 4 V CA -0.982 61.225 62.300 -0.154 0.000 0.877 4 V CB 0.876 32.652 31.823 -0.079 0.000 0.996 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 Y N 2.192 122.483 120.300 -0.015 0.000 2.528 5 Y HA 0.684 5.234 4.550 -0.000 0.000 0.335 5 Y C 0.184 175.969 175.900 -0.191 0.000 1.093 5 Y CA -0.889 57.176 58.100 -0.058 0.000 1.134 5 Y CB 1.678 40.233 38.460 0.159 0.000 1.253 5 Y HN 0.505 nan 8.280 nan 0.000 0.478 6 K N 1.352 121.534 120.400 -0.363 0.000 2.318 6 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 6 K C -1.568 174.719 176.600 -0.522 0.000 0.942 6 K CA -0.866 55.130 56.287 -0.486 0.000 0.808 6 K CB 1.271 33.367 32.500 -0.673 0.000 1.189 6 K HN 0.636 nan 8.250 nan 0.000 0.428 7 K N 2.086 122.360 120.400 -0.210 0.000 2.292 7 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 7 K C -1.353 175.256 176.600 0.014 0.000 0.940 7 K CA -0.870 55.347 56.287 -0.117 0.000 0.811 7 K CB 2.264 34.734 32.500 -0.050 0.000 1.120 7 K HN 0.204 nan 8.250 nan 0.000 0.428 8 V N 2.296 122.266 119.914 0.093 0.000 2.628 8 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 8 V C -0.613 175.508 176.094 0.045 0.000 1.045 8 V CA -0.743 61.622 62.300 0.107 0.000 0.905 8 V CB 1.832 33.764 31.823 0.180 0.000 0.997 8 V HN 0.740 nan 8.190 nan 0.000 0.436 9 E N 4.419 124.639 120.200 0.034 0.000 2.109 9 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 9 E C -1.437 175.170 176.600 0.012 0.000 0.954 9 E CA -0.351 56.062 56.400 0.021 0.000 0.779 9 E CB 1.003 30.717 29.700 0.024 0.000 1.093 9 E HN 0.526 nan 8.360 nan 0.000 0.401 10 L N 3.223 124.447 121.223 0.002 0.000 2.323 10 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 10 L C -0.872 175.993 176.870 -0.009 0.000 1.012 10 L CA -1.322 53.512 54.840 -0.010 0.000 0.820 10 L CB 2.185 44.227 42.059 -0.028 0.000 1.334 10 L HN 0.305 nan 8.230 nan 0.000 0.427 11 V N 0.761 120.668 119.914 -0.012 0.000 2.349 11 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 11 V C 0.409 176.493 176.094 -0.017 0.000 1.014 11 V CA -0.587 61.708 62.300 -0.008 0.000 0.826 11 V CB 1.208 33.031 31.823 0.001 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.431 12 G N 2.905 111.690 108.800 -0.026 0.000 2.395 12 G HA2 0.619 4.579 3.960 -0.000 0.000 0.283 12 G HA3 0.619 4.579 3.960 -0.000 0.000 0.283 12 G C 0.013 174.909 174.900 -0.006 0.000 1.178 12 G CA -0.057 45.024 45.100 -0.031 0.000 0.837 12 G HN 0.763 nan 8.290 nan 0.000 0.518 13 T N -1.764 112.790 114.554 0.000 0.000 2.907 13 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 13 T C -0.440 174.280 174.700 0.033 0.000 1.043 13 T CA -0.811 61.304 62.100 0.026 0.000 1.003 13 T CB 2.112 70.991 68.868 0.017 0.000 1.084 13 T HN 1.076 nan 8.240 nan 0.000 0.483 14 S N 0.147 115.893 115.700 0.076 0.000 2.543 14 S HA 0.306 4.776 4.470 -0.000 0.000 0.274 14 S C -0.027 174.668 174.600 0.157 0.000 1.149 14 S CA -0.666 57.583 58.200 0.083 0.000 0.866 14 S CB 1.667 64.899 63.200 0.053 0.000 1.111 14 S HN 0.817 nan 8.310 nan 0.000 0.457 15 E N 1.556 121.824 120.200 0.114 0.000 2.435 15 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 15 E C 0.988 177.709 176.600 0.201 0.000 1.029 15 E CA 0.351 56.828 56.400 0.127 0.000 0.865 15 E CB 0.270 30.003 29.700 0.056 0.000 0.833 15 E HN 0.652 nan 8.360 nan 0.000 0.510 16 E N 0.358 120.650 120.200 0.154 0.000 2.075 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.190 16 E C 1.017 177.620 176.600 0.004 0.000 0.969 16 E CA 0.593 57.044 56.400 0.084 0.000 0.815 16 E CB 0.530 30.241 29.700 0.018 0.000 0.776 16 E HN 0.147 nan 8.360 nan 0.000 0.457 17 G N -0.663 108.044 108.800 -0.156 0.000 2.321 17 G HA2 0.162 4.122 3.960 -0.000 0.000 0.296 17 G HA3 0.162 4.122 3.960 -0.000 0.000 0.296 17 G C -0.069 174.530 174.900 -0.502 0.000 1.287 17 G CA -0.777 43.953 45.100 -0.618 0.000 0.846 17 G HN 0.003 nan 8.290 nan 0.000 0.508 18 L N -0.264 120.669 121.223 -0.482 0.000 2.095 18 L HA 0.084 4.424 4.340 -0.000 0.000 0.204 18 L C 2.785 179.568 176.870 -0.145 0.000 1.080 18 L CA 1.408 56.095 54.840 -0.255 0.000 0.759 18 L CB -0.344 41.602 42.059 -0.189 0.000 0.914 18 L HN 0.618 nan 8.230 nan 0.000 0.439 19 E N 0.618 120.740 120.200 -0.130 0.000 2.085 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 19 E C 2.273 178.815 176.600 -0.097 0.000 0.994 19 E CA 1.483 57.827 56.400 -0.092 0.000 0.801 19 E CB -0.305 29.356 29.700 -0.065 0.000 0.743 19 E HN 0.441 nan 8.360 nan 0.000 0.453 20 A N 0.904 123.669 122.820 -0.093 0.000 1.933 20 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 20 A C 2.358 179.903 177.584 -0.065 0.000 1.175 20 A CA 1.754 53.750 52.037 -0.069 0.000 0.628 20 A CB -0.820 18.150 19.000 -0.050 0.000 0.814 20 A HN 0.291 nan 8.150 nan 0.000 0.444 21 A N 0.043 122.826 122.820 -0.062 0.000 1.902 21 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 21 A C 2.122 179.654 177.584 -0.087 0.000 1.181 21 A CA 1.576 53.587 52.037 -0.043 0.000 0.623 21 A CB -0.611 18.386 19.000 -0.005 0.000 0.818 21 A HN 0.501 nan 8.150 nan 0.000 0.443 22 I N -0.529 119.962 120.570 -0.132 0.000 2.179 22 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 22 I C 2.744 178.722 176.117 -0.232 0.000 1.088 22 I CA 1.311 62.471 61.300 -0.233 0.000 1.357 22 I CB -0.383 37.415 38.000 -0.336 0.000 1.051 22 I HN 0.368 nan 8.210 nan 0.000 0.409 23 Q N 0.561 120.259 119.800 -0.171 0.000 2.124 23 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 23 Q C 2.460 178.398 176.000 -0.103 0.000 0.977 23 Q CA 1.764 57.487 55.803 -0.132 0.000 0.850 23 Q CB -0.382 28.303 28.738 -0.089 0.000 0.901 23 Q HN 0.591 nan 8.270 nan 0.000 0.429 24 A N 1.252 124.021 122.820 -0.085 0.000 1.902 24 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 24 A C 2.369 179.909 177.584 -0.074 0.000 1.181 24 A CA 1.876 53.874 52.037 -0.065 0.000 0.623 24 A CB -0.669 18.304 19.000 -0.045 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 A N -0.211 122.553 122.820 -0.093 0.000 1.877 25 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 25 A C 2.175 179.695 177.584 -0.106 0.000 1.186 25 A CA 1.549 53.528 52.037 -0.096 0.000 0.620 25 A CB -0.619 18.315 19.000 -0.110 0.000 0.822 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -0.956 120.187 121.223 -0.134 0.000 2.093 26 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 26 L C 3.103 179.921 176.870 -0.086 0.000 1.085 26 L CA 0.949 55.718 54.840 -0.117 0.000 0.755 26 L CB -0.674 41.302 42.059 -0.139 0.000 0.904 26 L HN 0.457 nan 8.230 nan 0.000 0.435 27 A N 0.463 123.236 122.820 -0.078 0.000 1.877 27 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 27 A C 2.371 179.916 177.584 -0.064 0.000 1.186 27 A CA 1.952 53.952 52.037 -0.062 0.000 0.620 27 A CB -0.477 18.491 19.000 -0.053 0.000 0.822 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 R N 0.226 120.686 120.500 -0.066 0.000 2.092 28 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 28 R C 2.108 178.359 176.300 -0.081 0.000 1.119 28 R CA 1.853 57.915 56.100 -0.065 0.000 0.970 28 R CB -1.015 29.250 30.300 -0.057 0.000 0.864 28 R HN 0.379 nan 8.270 nan 0.000 0.440 29 A N 1.466 124.230 122.820 -0.093 0.000 1.908 29 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 29 A C 2.080 179.578 177.584 -0.143 0.000 1.181 29 A CA 1.882 53.845 52.037 -0.123 0.000 0.627 29 A CB -0.611 18.316 19.000 -0.121 0.000 0.818 29 A HN 0.571 nan 8.150 nan 0.000 0.445 30 R N -0.316 120.117 120.500 -0.112 0.000 2.280 30 R HA 0.061 4.401 4.340 -0.000 0.000 0.207 30 R C 1.545 177.783 176.300 -0.104 0.000 1.043 30 R CA 1.235 57.269 56.100 -0.110 0.000 1.006 30 R CB -0.247 30.008 30.300 -0.076 0.000 0.885 30 R HN 0.419 nan 8.270 nan 0.000 0.467 31 K N 0.045 120.390 120.400 -0.093 0.000 2.155 31 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 31 K C 1.250 177.795 176.600 -0.092 0.000 1.052 31 K CA 1.648 57.887 56.287 -0.080 0.000 0.948 31 K CB 0.133 32.594 32.500 -0.065 0.000 0.728 31 K HN 0.119 nan 8.250 nan 0.000 0.448 32 T N 0.225 114.709 114.554 -0.117 0.000 2.999 32 T HA 0.231 4.581 4.350 -0.000 0.000 0.247 32 T C 0.309 174.898 174.700 -0.184 0.000 1.012 32 T CA -0.105 61.920 62.100 -0.126 0.000 1.048 32 T CB 0.427 69.230 68.868 -0.108 0.000 1.020 32 T HN -0.081 nan 8.240 nan 0.000 0.478 33 L N 2.072 123.137 121.223 -0.264 0.000 2.343 33 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 33 L C 0.123 176.795 176.870 -0.331 0.000 1.056 33 L CA -0.849 53.733 54.840 -0.431 0.000 0.804 33 L CB 1.380 42.990 42.059 -0.747 0.000 1.203 33 L HN -0.073 nan 8.230 nan 0.000 0.440 34 R N 0.767 121.081 120.500 -0.310 0.000 2.832 34 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 34 R C -0.686 175.530 176.300 -0.140 0.000 0.996 34 R CA -0.973 54.944 56.100 -0.305 0.000 0.977 34 R CB 1.219 31.265 30.300 -0.424 0.000 1.168 34 R HN 0.657 nan 8.270 nan 0.000 0.482 35 H N 0.161 119.275 119.070 0.073 0.000 2.826 35 H HA -0.151 4.405 4.556 -0.000 0.000 0.306 35 H C -0.549 174.916 175.328 0.227 0.000 1.235 35 H CA 0.265 56.404 56.048 0.151 0.000 1.150 35 H CB -1.750 28.116 29.762 0.173 0.000 1.409 35 H HN 0.437 nan 8.280 nan 0.000 0.420 36 L N 1.098 122.442 121.223 0.202 0.000 2.462 36 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 36 L C 1.347 178.364 176.870 0.245 0.000 1.166 36 L CA 0.535 55.493 54.840 0.197 0.000 0.880 36 L CB 0.480 42.580 42.059 0.068 0.000 1.142 36 L HN 0.186 nan 8.230 nan 0.000 0.473 37 D N 1.856 122.435 120.400 0.299 0.000 2.929 37 D HA 0.096 4.736 4.640 -0.000 0.000 0.291 37 D C -0.215 176.331 176.300 0.410 0.000 1.086 37 D CA 0.576 54.807 54.000 0.385 0.000 0.971 37 D CB 0.603 41.746 40.800 0.572 0.000 1.275 37 D HN 0.554 nan 8.370 nan 0.000 0.469 38 W N 1.021 122.388 121.300 0.112 0.000 3.042 38 W HA 0.575 5.235 4.660 -0.000 0.000 0.342 38 W C -1.761 174.847 176.519 0.148 0.000 1.240 38 W CA -1.316 56.054 57.345 0.042 0.000 1.166 38 W CB 0.433 29.841 29.460 -0.086 0.000 1.469 38 W HN -0.158 nan 8.180 nan 0.000 0.579 39 F N -0.038 119.936 119.950 0.040 0.000 2.603 39 F HA 0.824 5.351 4.527 -0.000 0.000 0.317 39 F C -1.079 174.795 175.800 0.123 0.000 1.066 39 F CA -1.647 56.307 58.000 -0.077 0.000 0.941 39 F CB 2.124 41.100 39.000 -0.040 0.000 1.291 39 F HN 0.479 nan 8.300 nan 0.000 0.472 40 E N 1.745 122.097 120.200 0.255 0.000 2.265 40 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 40 E C -1.504 175.233 176.600 0.229 0.000 0.889 40 E CA -1.057 55.465 56.400 0.204 0.000 0.789 40 E CB 2.753 32.568 29.700 0.190 0.000 1.221 40 E HN 0.533 nan 8.360 nan 0.000 0.414 41 V N 4.486 124.542 119.914 0.236 0.000 2.479 41 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 41 V C 1.040 177.200 176.094 0.110 0.000 1.031 41 V CA 0.194 62.598 62.300 0.174 0.000 1.038 41 V CB 0.744 32.668 31.823 0.168 0.000 0.981 41 V HN 0.641 nan 8.190 nan 0.000 0.478 42 K N 3.132 123.583 120.400 0.086 0.000 2.276 42 K HA 0.270 4.590 4.320 -0.000 0.000 0.198 42 K C 0.535 177.167 176.600 0.054 0.000 1.052 42 K CA 0.411 56.736 56.287 0.065 0.000 0.984 42 K CB 0.812 33.346 32.500 0.056 0.000 0.836 42 K HN 0.800 nan 8.250 nan 0.000 0.490 43 E N -0.059 120.173 120.200 0.053 0.000 2.378 43 E HA 0.343 4.693 4.350 -0.000 0.000 0.283 43 E C -1.624 175.006 176.600 0.050 0.000 0.979 43 E CA -0.356 56.072 56.400 0.046 0.000 0.795 43 E CB 1.639 31.361 29.700 0.038 0.000 1.221 43 E HN -0.084 nan 8.360 nan 0.000 0.428 44 I N 4.810 125.411 120.570 0.052 0.000 2.410 44 I HA 0.523 4.693 4.170 -0.000 0.000 0.286 44 I C -0.040 176.114 176.117 0.063 0.000 1.009 44 I CA -0.500 60.839 61.300 0.065 0.000 1.111 44 I CB 1.209 39.252 38.000 0.073 0.000 1.262 44 I HN 0.494 nan 8.210 nan 0.000 0.443 45 R N 4.426 124.964 120.500 0.063 0.000 2.906 45 R HA 0.982 5.322 4.340 -0.000 0.000 0.258 45 R C -0.690 175.630 176.300 0.033 0.000 1.156 45 R CA -1.202 54.923 56.100 0.041 0.000 0.996 45 R CB 2.053 32.367 30.300 0.023 0.000 1.259 45 R HN 0.622 nan 8.270 nan 0.000 0.462 46 G N -0.277 108.515 108.800 -0.012 0.000 2.356 46 G HA2 0.381 4.341 3.960 -0.000 0.000 0.294 46 G HA3 0.381 4.341 3.960 -0.000 0.000 0.294 46 G C -1.314 173.541 174.900 -0.076 0.000 1.423 46 G CA -0.387 44.676 45.100 -0.062 0.000 0.806 46 G HN 0.780 nan 8.290 nan 0.000 0.527 47 T N -1.567 112.928 114.554 -0.099 0.000 2.943 47 T HA 0.774 5.123 4.350 -0.000 0.000 0.284 47 T C -0.082 174.554 174.700 -0.107 0.000 1.015 47 T CA -0.635 61.416 62.100 -0.082 0.000 1.042 47 T CB 1.627 70.458 68.868 -0.062 0.000 1.055 47 T HN 0.526 nan 8.240 nan 0.000 0.500 48 I N 1.231 121.754 120.570 -0.078 0.000 2.433 48 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 48 I C 0.797 176.879 176.117 -0.058 0.000 1.001 48 I CA -0.824 60.431 61.300 -0.076 0.000 1.119 48 I CB 1.898 39.864 38.000 -0.057 0.000 1.289 48 I HN 0.960 nan 8.210 nan 0.000 0.438 49 G N 2.929 111.694 108.800 -0.058 0.000 3.175 49 G HA2 0.286 4.246 3.960 -0.000 0.000 0.255 49 G HA3 0.286 4.246 3.960 -0.000 0.000 0.255 49 G C 0.221 175.102 174.900 -0.032 0.000 1.352 49 G CA -0.169 44.907 45.100 -0.041 0.000 1.037 49 G HN 0.580 nan 8.290 nan 0.000 0.556 50 E N -0.892 119.294 120.200 -0.024 0.000 2.204 50 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 50 E C 1.962 178.552 176.600 -0.017 0.000 0.989 50 E CA 1.331 57.720 56.400 -0.018 0.000 0.824 50 E CB 0.004 29.695 29.700 -0.014 0.000 0.756 50 E HN 0.433 nan 8.360 nan 0.000 0.477 51 A N -0.663 122.145 122.820 -0.020 0.000 2.610 51 A HA 0.618 4.938 4.320 -0.000 0.000 0.286 51 A C 0.895 178.466 177.584 -0.022 0.000 1.306 51 A CA 0.413 52.440 52.037 -0.015 0.000 0.942 51 A CB -0.436 18.558 19.000 -0.010 0.000 1.112 51 A HN 0.319 nan 8.150 nan 0.000 0.527 52 G N -0.927 107.854 108.800 -0.032 0.000 2.503 52 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.235 52 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.235 52 G C -0.030 174.819 174.900 -0.085 0.000 1.179 52 G CA -0.383 44.690 45.100 -0.045 0.000 0.944 52 G HN 0.892 nan 8.290 nan 0.000 0.580 53 V N 2.652 122.487 119.914 -0.131 0.000 2.509 53 V HA 0.184 4.304 4.120 -0.000 0.000 0.297 53 V C 1.807 177.775 176.094 -0.211 0.000 1.014 53 V CA 1.886 64.025 62.300 -0.269 0.000 1.127 53 V CB 1.109 32.590 31.823 -0.570 0.000 0.925 53 V HN 0.882 nan 8.190 nan 0.000 0.480 54 K N 3.948 124.236 120.400 -0.186 0.000 2.063 54 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 54 K C 0.705 177.226 176.600 -0.131 0.000 1.039 54 K CA 0.683 56.898 56.287 -0.119 0.000 0.957 54 K CB 0.363 32.812 32.500 -0.084 0.000 0.764 54 K HN 0.763 nan 8.250 nan 0.000 0.447 55 E N -0.263 119.832 120.200 -0.175 0.000 2.263 55 E HA 0.180 4.530 4.350 -0.000 0.000 0.268 55 E C -1.737 174.755 176.600 -0.180 0.000 0.884 55 E CA -0.665 55.666 56.400 -0.114 0.000 0.766 55 E CB 1.086 30.756 29.700 -0.049 0.000 1.196 55 E HN 0.070 nan 8.360 nan 0.000 0.416 56 Y N 2.113 122.408 120.300 -0.009 0.000 2.335 56 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 56 Y C 0.246 176.139 175.900 -0.012 0.000 1.094 56 Y CA -0.031 58.064 58.100 -0.008 0.000 1.253 56 Y CB 1.166 39.620 38.460 -0.009 0.000 1.203 56 Y HN 0.335 nan 8.280 nan 0.000 0.508 57 Q N 2.561 122.441 119.800 0.134 0.000 2.309 57 Q HA 0.535 4.875 4.340 -0.000 0.000 0.270 57 Q C -1.487 174.553 176.000 0.067 0.000 1.023 57 Q CA -0.790 55.056 55.803 0.071 0.000 0.758 57 Q CB 2.428 31.186 28.738 0.034 0.000 1.247 57 Q HN 0.413 nan 8.270 nan 0.000 0.455 58 V N 3.319 123.259 119.914 0.043 0.000 2.334 58 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 58 V C -0.125 175.978 176.094 0.016 0.000 1.016 58 V CA -0.770 61.548 62.300 0.030 0.000 0.832 58 V CB 1.520 33.346 31.823 0.006 0.000 0.999 58 V HN 0.532 nan 8.190 nan 0.000 0.439 59 V N 6.718 126.649 119.914 0.028 0.000 2.488 59 V HA 0.422 4.542 4.120 -0.000 0.000 0.277 59 V C -0.163 175.953 176.094 0.037 0.000 1.046 59 V CA -0.192 62.123 62.300 0.026 0.000 0.986 59 V CB 1.243 33.084 31.823 0.029 0.000 0.989 59 V HN 0.599 nan 8.190 nan 0.000 0.475 60 L N 4.955 126.195 121.223 0.029 0.000 2.455 60 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 60 L C -0.402 176.492 176.870 0.039 0.000 0.968 60 L CA -0.193 54.674 54.840 0.046 0.000 0.827 60 L CB 2.331 44.387 42.059 -0.005 0.000 1.317 60 L HN 0.669 nan 8.230 nan 0.000 0.407 61 E N 2.815 123.051 120.200 0.060 0.000 2.197 61 E HA 0.564 4.914 4.350 -0.000 0.000 0.281 61 E C -1.273 175.302 176.600 -0.043 0.000 0.995 61 E CA -0.605 55.804 56.400 0.015 0.000 0.808 61 E CB 2.064 31.780 29.700 0.027 0.000 1.093 61 E HN 0.352 nan 8.360 nan 0.000 0.394 62 V N 2.696 122.556 119.914 -0.089 0.000 2.409 62 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 62 V C 0.320 176.238 176.094 -0.293 0.000 1.020 62 V CA -0.697 61.511 62.300 -0.153 0.000 0.848 62 V CB 1.722 33.525 31.823 -0.034 0.000 0.990 62 V HN 0.759 nan 8.190 nan 0.000 0.430 63 G N 4.572 112.859 108.800 -0.854 0.000 2.343 63 G HA2 0.752 4.712 3.960 -0.000 0.000 0.319 63 G HA3 0.752 4.712 3.960 -0.000 0.000 0.319 63 G C -1.067 173.584 174.900 -0.414 0.000 1.126 63 G CA -0.375 43.954 45.100 -1.285 0.000 0.889 63 G HN 0.720 nan 8.290 nan 0.000 0.457 64 F N 0.156 120.043 119.950 -0.105 0.000 2.601 64 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 64 F C -0.320 175.674 175.800 0.323 0.000 1.089 64 F CA -1.726 56.377 58.000 0.172 0.000 0.940 64 F CB 1.679 40.725 39.000 0.077 0.000 1.273 64 F HN 0.507 nan 8.300 nan 0.000 0.450 65 R N 3.016 123.765 120.500 0.416 0.000 2.442 65 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 65 R C -1.009 175.323 176.300 0.053 0.000 1.069 65 R CA -0.396 55.693 56.100 -0.018 0.000 1.022 65 R CB 0.517 30.738 30.300 -0.132 0.000 0.976 65 R HN 0.881 nan 8.270 nan 0.000 0.443 66 L N 3.849 125.000 121.223 -0.120 0.000 2.371 66 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 66 L C 0.487 177.336 176.870 -0.034 0.000 1.124 66 L CA -0.096 54.738 54.840 -0.010 0.000 0.816 66 L CB 1.304 43.325 42.059 -0.063 0.000 1.129 66 L HN 0.667 nan 8.230 nan 0.000 0.448 67 E N 1.374 121.600 120.200 0.045 0.000 2.312 67 E HA 0.152 4.502 4.350 -0.000 0.000 0.259 67 E C -0.439 176.159 176.600 -0.004 0.000 1.122 67 E CA -0.634 55.774 56.400 0.014 0.000 0.922 67 E CB 0.609 30.360 29.700 0.087 0.000 1.109 67 E HN 0.588 nan 8.360 nan 0.000 0.442 68 E N -0.973 119.219 120.200 -0.014 0.000 2.596 68 E HA -0.279 4.071 4.350 -0.000 0.000 0.154 68 E C -0.510 176.079 176.600 -0.019 0.000 1.849 68 E CA 0.713 57.106 56.400 -0.012 0.000 0.629 68 E CB -2.256 27.446 29.700 0.004 0.000 1.066 68 E HN 0.711 nan 8.360 nan 0.000 0.334 69 T N 0.000 114.535 114.554 -0.031 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