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 1v5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAGKFIVIFK NDVSEDKIRE TKDEVIAEGG TITNEYNMPG MKGFAGELTP DATA SEQUENCE QSLTKFQGLQ GDLIDSIEED HVAHAY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.657 174.600 0.095 0.000 0.000 1 S CA 0.000 58.241 58.200 0.069 0.000 0.000 1 S CB 0.000 63.244 63.200 0.074 0.000 0.000 2 A N 2.282 125.190 122.820 0.147 0.000 2.208 2 A HA 0.674 5.005 4.320 0.018 0.000 0.209 2 A C 1.389 179.179 177.584 0.344 0.000 1.161 2 A CA 1.165 53.329 52.037 0.213 0.000 0.782 2 A CB -0.995 18.106 19.000 0.168 0.000 0.816 2 A HN 2.303 nan 8.150 nan 0.000 0.477 3 G N -0.926 108.045 108.800 0.285 0.000 2.331 3 G HA2 0.083 4.054 3.960 0.018 0.000 0.402 3 G HA3 0.083 4.054 3.960 0.018 0.000 0.402 3 G C -1.073 173.828 174.900 0.002 0.000 1.275 3 G CA -0.783 44.354 45.100 0.061 0.000 1.003 3 G HN 0.276 nan 8.290 nan 0.000 0.500 4 K N -0.199 120.011 120.400 -0.318 0.000 2.183 4 K HA 0.686 5.017 4.320 0.018 0.000 0.274 4 K C -1.015 175.229 176.600 -0.593 0.000 1.009 4 K CA -0.171 55.975 56.287 -0.235 0.000 0.888 4 K CB 1.011 33.410 32.500 -0.169 0.000 1.078 4 K HN 0.296 nan 8.250 nan 0.000 0.459 5 F N 1.629 121.563 119.950 -0.028 0.000 2.640 5 F HA 0.549 5.086 4.527 0.016 0.000 0.324 5 F C -0.108 175.627 175.800 -0.107 0.000 1.077 5 F CA -1.066 56.890 58.000 -0.072 0.000 0.965 5 F CB 1.280 40.257 39.000 -0.039 0.000 1.351 5 F HN 0.173 nan 8.300 nan 0.000 0.487 6 I N 2.177 122.769 120.570 0.036 0.000 2.466 6 I HA 0.526 4.707 4.170 0.018 0.000 0.289 6 I C -1.359 174.612 176.117 -0.243 0.000 1.026 6 I CA -0.901 60.343 61.300 -0.092 0.000 1.078 6 I CB 1.907 39.878 38.000 -0.049 0.000 1.249 6 I HN 0.140 nan 8.210 nan 0.000 0.429 7 V N 6.722 126.291 119.914 -0.575 0.000 2.487 7 V HA 0.492 4.623 4.120 0.018 0.000 0.298 7 V C -0.244 175.431 176.094 -0.698 0.000 1.028 7 V CA -0.585 61.236 62.300 -0.798 0.000 0.860 7 V CB 2.257 33.200 31.823 -1.467 0.000 0.991 7 V HN 0.407 nan 8.190 nan 0.000 0.427 8 I N 4.502 124.784 120.570 -0.481 0.000 2.406 8 I HA 0.483 4.664 4.170 0.018 0.000 0.290 8 I C -0.208 175.729 176.117 -0.299 0.000 0.999 8 I CA -0.568 60.560 61.300 -0.287 0.000 1.124 8 I CB 1.517 39.438 38.000 -0.132 0.000 1.289 8 I HN 0.416 nan 8.210 nan 0.000 0.441 9 F N 4.479 124.398 119.950 -0.051 0.000 2.380 9 F HA 0.294 4.829 4.527 0.013 0.000 0.325 9 F C 1.290 177.078 175.800 -0.021 0.000 1.136 9 F CA -0.406 57.573 58.000 -0.035 0.000 1.171 9 F CB 0.611 39.612 39.000 0.002 0.000 1.230 9 F HN 0.225 nan 8.300 nan 0.000 0.554 10 K N 1.286 121.809 120.400 0.206 0.000 2.258 10 K HA 0.054 4.385 4.320 0.018 0.000 0.264 10 K C 0.560 177.226 176.600 0.110 0.000 1.007 10 K CA -0.062 56.291 56.287 0.111 0.000 0.941 10 K CB 0.430 32.979 32.500 0.083 0.000 0.966 10 K HN 0.526 nan 8.250 nan 0.000 0.480 11 N N 1.677 120.417 118.700 0.068 0.000 2.550 11 N HA -0.119 4.632 4.740 0.018 0.000 0.186 11 N C 0.339 175.866 175.510 0.027 0.000 1.110 11 N CA 0.658 53.737 53.050 0.049 0.000 0.912 11 N CB 0.135 38.643 38.487 0.035 0.000 0.968 11 N HN 0.514 nan 8.380 nan 0.000 0.448 12 D N -0.806 119.610 120.400 0.027 0.000 2.340 12 D HA 0.016 4.667 4.640 0.018 0.000 0.217 12 D C 0.219 176.519 176.300 0.000 0.000 1.081 12 D CA -0.183 53.824 54.000 0.012 0.000 0.842 12 D CB -0.187 40.622 40.800 0.015 0.000 0.934 12 D HN -0.208 nan 8.370 nan 0.000 0.511 13 V N 1.940 121.851 119.914 -0.005 0.000 2.488 13 V HA 0.209 4.340 4.120 0.018 0.000 0.277 13 V C 1.055 177.089 176.094 -0.100 0.000 1.046 13 V CA -0.663 61.609 62.300 -0.047 0.000 0.986 13 V CB 0.901 32.687 31.823 -0.062 0.000 0.989 13 V HN 0.368 nan 8.190 nan 0.000 0.475 14 S N 4.195 119.841 115.700 -0.090 0.000 2.589 14 S HA 0.158 4.639 4.470 0.018 0.000 0.265 14 S C 0.958 175.473 174.600 -0.142 0.000 1.342 14 S CA -0.401 57.744 58.200 -0.091 0.000 1.005 14 S CB 0.857 64.020 63.200 -0.062 0.000 0.909 14 S HN 0.685 nan 8.310 nan 0.000 0.555 15 E N 1.104 121.236 120.200 -0.112 0.000 2.110 15 E HA -0.129 4.232 4.350 0.018 0.000 0.193 15 E C 1.461 177.988 176.600 -0.122 0.000 0.988 15 E CA 1.221 57.547 56.400 -0.123 0.000 0.804 15 E CB -0.451 29.201 29.700 -0.079 0.000 0.745 15 E HN 0.708 nan 8.360 nan 0.000 0.458 16 D N 0.646 120.992 120.400 -0.090 0.000 2.117 16 D HA -0.155 4.496 4.640 0.018 0.000 0.197 16 D C 1.935 178.185 176.300 -0.084 0.000 0.987 16 D CA 1.066 55.022 54.000 -0.072 0.000 0.829 16 D CB -0.011 40.761 40.800 -0.048 0.000 0.961 16 D HN 0.022 nan 8.370 nan 0.000 0.460 17 K N 1.184 121.524 120.400 -0.100 0.000 2.097 17 K HA -0.031 4.300 4.320 0.018 0.000 0.205 17 K C 2.099 178.602 176.600 -0.163 0.000 1.050 17 K CA 0.626 56.857 56.287 -0.093 0.000 0.938 17 K CB -0.493 31.960 32.500 -0.079 0.000 0.718 17 K HN 0.123 nan 8.250 nan 0.000 0.442 18 I N 0.179 120.551 120.570 -0.330 0.000 2.179 18 I HA -0.281 3.900 4.170 0.018 0.000 0.242 18 I C 2.655 178.644 176.117 -0.214 0.000 1.088 18 I CA 1.392 62.362 61.300 -0.550 0.000 1.357 18 I CB -0.268 37.339 38.000 -0.654 0.000 1.051 18 I HN 0.236 nan 8.210 nan 0.000 0.409 19 R N 1.056 121.466 120.500 -0.150 0.000 2.073 19 R HA -0.241 4.110 4.340 0.018 0.000 0.234 19 R C 2.278 178.539 176.300 -0.064 0.000 1.134 19 R CA 1.939 57.983 56.100 -0.093 0.000 0.952 19 R CB -0.259 29.997 30.300 -0.075 0.000 0.850 19 R HN 0.364 nan 8.270 nan 0.000 0.433 20 E N -0.585 119.588 120.200 -0.046 0.000 2.085 20 E HA -0.177 4.184 4.350 0.018 0.000 0.194 20 E C 1.423 178.037 176.600 0.024 0.000 0.994 20 E CA 1.884 58.277 56.400 -0.011 0.000 0.801 20 E CB 0.018 29.718 29.700 -0.002 0.000 0.743 20 E HN 0.361 nan 8.360 nan 0.000 0.453 21 T N 0.885 115.476 114.554 0.062 0.000 2.708 21 T HA -0.138 4.223 4.350 0.018 0.000 0.266 21 T C 1.748 176.489 174.700 0.068 0.000 1.037 21 T CA 1.570 63.775 62.100 0.175 0.000 1.146 21 T CB -0.110 68.976 68.868 0.364 0.000 0.865 21 T HN 0.181 nan 8.240 nan 0.000 0.435 22 K N 0.747 121.087 120.400 -0.100 0.000 2.097 22 K HA -0.080 4.251 4.320 0.018 0.000 0.205 22 K C 2.089 178.604 176.600 -0.142 0.000 1.050 22 K CA 1.235 57.345 56.287 -0.295 0.000 0.938 22 K CB -0.104 32.171 32.500 -0.375 0.000 0.718 22 K HN 0.258 nan 8.250 nan 0.000 0.442 23 D N 0.880 121.234 120.400 -0.076 0.000 2.144 23 D HA -0.179 4.472 4.640 0.018 0.000 0.199 23 D C 1.784 178.069 176.300 -0.024 0.000 0.984 23 D CA 1.073 55.045 54.000 -0.047 0.000 0.834 23 D CB 0.021 40.801 40.800 -0.033 0.000 0.955 23 D HN 0.324 nan 8.370 nan 0.000 0.465 24 E N 0.493 120.694 120.200 0.000 0.000 2.072 24 E HA -0.123 4.238 4.350 0.018 0.000 0.191 24 E C 2.139 178.745 176.600 0.011 0.000 0.985 24 E CA 0.525 56.935 56.400 0.015 0.000 0.801 24 E CB 0.201 29.930 29.700 0.048 0.000 0.750 24 E HN -0.041 nan 8.360 nan 0.000 0.452 25 V N 1.310 121.244 119.914 0.032 0.000 2.332 25 V HA -0.299 3.832 4.120 0.018 0.000 0.248 25 V C 2.309 178.410 176.094 0.012 0.000 1.055 25 V CA 1.808 64.135 62.300 0.045 0.000 1.038 25 V CB -0.382 31.488 31.823 0.079 0.000 0.651 25 V HN 0.362 nan 8.190 nan 0.000 0.450 26 I N 0.140 120.704 120.570 -0.010 0.000 2.286 26 I HA -0.173 4.008 4.170 0.018 0.000 0.245 26 I C 2.641 178.753 176.117 -0.008 0.000 1.104 26 I CA 1.295 62.589 61.300 -0.009 0.000 1.397 26 I CB -0.606 37.380 38.000 -0.023 0.000 1.072 26 I HN 0.279 nan 8.210 nan 0.000 0.417 27 A N 0.375 123.188 122.820 -0.011 0.000 1.972 27 A HA -0.187 4.144 4.320 0.018 0.000 0.219 27 A C 2.161 179.738 177.584 -0.012 0.000 1.169 27 A CA 1.474 53.504 52.037 -0.011 0.000 0.635 27 A CB -0.369 18.624 19.000 -0.011 0.000 0.810 27 A HN 0.336 nan 8.150 nan 0.000 0.446 28 E N -1.556 118.635 120.200 -0.016 0.000 2.358 28 E HA 0.087 4.448 4.350 0.018 0.000 0.195 28 E C 1.275 177.866 176.600 -0.015 0.000 1.010 28 E CA 0.890 57.275 56.400 -0.024 0.000 0.856 28 E CB -0.035 29.638 29.700 -0.045 0.000 0.795 28 E HN 0.829 nan 8.360 nan 0.000 0.504 29 G N 0.257 109.054 108.800 -0.004 0.000 2.164 29 G HA2 -0.135 3.837 3.960 0.018 0.000 0.154 29 G HA3 -0.135 3.837 3.960 0.018 0.000 0.154 29 G C 0.520 175.430 174.900 0.018 0.000 1.014 29 G CA -0.134 44.969 45.100 0.004 0.000 0.683 29 G HN 0.503 nan 8.290 nan 0.000 0.500 30 G N -0.702 108.113 108.800 0.025 0.000 2.583 30 G HA2 0.898 4.869 3.960 0.018 0.000 0.280 30 G HA3 0.898 4.869 3.960 0.018 0.000 0.280 30 G C 0.178 175.108 174.900 0.051 0.000 1.376 30 G CA 0.627 45.759 45.100 0.054 0.000 1.043 30 G HN 1.393 nan 8.290 nan 0.000 0.538 31 T N -3.082 111.519 114.554 0.077 0.000 2.865 31 T HA 0.638 4.999 4.350 0.018 0.000 0.294 31 T C -1.089 173.658 174.700 0.078 0.000 1.119 31 T CA -0.766 61.369 62.100 0.057 0.000 1.007 31 T CB 1.988 70.888 68.868 0.054 0.000 1.225 31 T HN 0.281 nan 8.240 nan 0.000 0.515 32 I N 2.826 123.419 120.570 0.039 0.000 2.411 32 I HA 0.311 4.492 4.170 0.018 0.000 0.284 32 I C 1.269 177.408 176.117 0.036 0.000 1.012 32 I CA -0.644 60.681 61.300 0.042 0.000 1.119 32 I CB 1.196 39.163 38.000 -0.055 0.000 1.261 32 I HN 1.113 nan 8.210 nan 0.000 0.448 33 T N 1.356 115.945 114.554 0.059 0.000 3.022 33 T HA 0.297 4.658 4.350 0.018 0.000 0.250 33 T C 0.670 175.366 174.700 -0.006 0.000 1.060 33 T CA 0.008 62.124 62.100 0.027 0.000 1.013 33 T CB 0.457 69.348 68.868 0.038 0.000 0.982 33 T HN 0.441 nan 8.240 nan 0.000 0.508 34 N N 0.697 119.370 118.700 -0.045 0.000 2.504 34 N HA 0.363 5.114 4.740 0.018 0.000 0.268 34 N C -1.858 173.441 175.510 -0.352 0.000 1.184 34 N CA -0.411 52.530 53.050 -0.181 0.000 0.875 34 N CB 2.747 41.126 38.487 -0.181 0.000 1.630 34 N HN 0.326 nan 8.380 nan 0.000 0.486 35 E N 0.915 120.853 120.200 -0.437 0.000 2.293 35 E HA 0.421 4.782 4.350 0.018 0.000 0.270 35 E C -1.290 175.034 176.600 -0.460 0.000 0.879 35 E CA -0.533 55.638 56.400 -0.383 0.000 0.756 35 E CB 2.306 31.942 29.700 -0.107 0.000 1.208 35 E HN 0.405 nan 8.360 nan 0.000 0.428 36 Y N 1.098 121.475 120.300 0.128 0.000 2.376 36 Y HA 0.368 4.921 4.550 0.005 0.000 0.340 36 Y C 0.064 176.020 175.900 0.093 0.000 0.965 36 Y CA -0.788 57.364 58.100 0.087 0.000 1.078 36 Y CB 1.669 40.168 38.460 0.065 0.000 1.193 36 Y HN 0.453 nan 8.280 nan 0.000 0.452 37 N N 4.805 123.624 118.700 0.199 0.000 2.726 37 N HA 0.386 5.138 4.740 0.018 0.000 0.253 37 N C -1.614 173.953 175.510 0.095 0.000 1.530 37 N CA -0.123 53.002 53.050 0.124 0.000 0.772 37 N CB 0.448 38.980 38.487 0.075 0.000 1.220 37 N HN 0.638 nan 8.380 nan 0.000 0.508 38 M N 1.572 121.229 119.600 0.096 0.000 2.664 38 M HA 0.516 5.007 4.480 0.018 0.000 0.314 38 M C -2.326 174.002 176.300 0.047 0.000 1.200 38 M CA -2.072 53.265 55.300 0.061 0.000 0.916 38 M CB 1.974 34.605 32.600 0.051 0.000 1.717 38 M HN 0.162 nan 8.290 nan 0.000 0.470 39 P HA 0.068 nan 4.420 nan 0.000 0.266 39 P C 0.597 177.911 177.300 0.024 0.000 1.215 39 P CA 0.714 63.829 63.100 0.024 0.000 0.763 39 P CB 0.464 32.174 31.700 0.016 0.000 0.806 40 G N 2.767 111.583 108.800 0.027 0.000 2.179 40 G HA2 -0.279 3.692 3.960 0.018 0.000 0.260 40 G HA3 -0.279 3.692 3.960 0.018 0.000 0.260 40 G C 0.006 174.926 174.900 0.034 0.000 0.977 40 G CA 0.340 45.456 45.100 0.026 0.000 0.641 40 G HN 0.643 nan 8.290 nan 0.000 0.533 41 M N 0.310 119.939 119.600 0.049 0.000 2.210 41 M HA 0.501 4.992 4.480 0.018 0.000 0.235 41 M C -1.315 175.057 176.300 0.120 0.000 0.974 41 M CA -0.535 54.801 55.300 0.060 0.000 1.043 41 M CB 0.734 33.345 32.600 0.017 0.000 2.331 41 M HN 0.066 nan 8.290 nan 0.000 0.452 42 K N 2.582 123.088 120.400 0.178 0.000 2.316 42 K HA 0.976 5.307 4.320 0.018 0.000 0.251 42 K C -0.309 176.551 176.600 0.435 0.000 0.934 42 K CA -0.847 55.608 56.287 0.280 0.000 0.802 42 K CB 2.497 35.127 32.500 0.216 0.000 1.171 42 K HN 0.786 nan 8.250 nan 0.000 0.426 43 G N 1.387 110.484 108.800 0.494 0.000 2.348 43 G HA2 0.559 4.530 3.960 0.018 0.000 0.296 43 G HA3 0.559 4.530 3.960 0.018 0.000 0.296 43 G C -1.932 173.193 174.900 0.375 0.000 1.258 43 G CA -0.763 44.560 45.100 0.372 0.000 0.868 43 G HN 0.544 nan 8.290 nan 0.000 0.488 44 F N -2.319 117.646 119.950 0.026 0.000 2.817 44 F HA 0.915 5.449 4.527 0.011 0.000 0.317 44 F C -0.522 175.247 175.800 -0.052 0.000 1.168 44 F CA -1.030 56.865 58.000 -0.176 0.000 0.911 44 F CB 1.164 40.112 39.000 -0.086 0.000 1.337 44 F HN 1.387 nan 8.300 nan 0.000 0.464 45 A N 0.409 123.286 122.820 0.096 0.000 2.454 45 A HA 1.035 5.367 4.320 0.018 0.000 0.302 45 A C -0.372 177.357 177.584 0.242 0.000 1.079 45 A CA -0.444 51.654 52.037 0.102 0.000 0.731 45 A CB 1.333 20.395 19.000 0.102 0.000 1.299 45 A HN 2.378 nan 8.150 nan 0.000 0.413 46 G N -0.207 108.726 108.800 0.222 0.000 2.313 46 G HA2 0.459 4.430 3.960 0.018 0.000 0.296 46 G HA3 0.459 4.430 3.960 0.018 0.000 0.296 46 G C -1.697 173.342 174.900 0.232 0.000 1.356 46 G CA -0.857 44.375 45.100 0.220 0.000 0.833 46 G HN 0.691 nan 8.290 nan 0.000 0.552 47 E N 0.102 120.415 120.200 0.187 0.000 2.259 47 E HA 0.473 4.834 4.350 0.018 0.000 0.281 47 E C -0.450 176.286 176.600 0.227 0.000 1.027 47 E CA -0.200 56.318 56.400 0.195 0.000 0.838 47 E CB 1.876 31.646 29.700 0.117 0.000 1.066 47 E HN 0.318 nan 8.360 nan 0.000 0.401 48 L N 2.064 123.455 121.223 0.281 0.000 2.346 48 L HA 0.316 4.667 4.340 0.018 0.000 0.276 48 L C 0.725 177.637 176.870 0.071 0.000 1.006 48 L CA -0.928 54.002 54.840 0.150 0.000 0.817 48 L CB 1.865 43.946 42.059 0.037 0.000 1.272 48 L HN 0.573 nan 8.230 nan 0.000 0.421 49 T N -1.311 113.244 114.554 0.002 0.000 2.828 49 T HA 0.215 4.576 4.350 0.018 0.000 0.290 49 T C -1.996 172.660 174.700 -0.073 0.000 1.019 49 T CA -1.473 60.616 62.100 -0.018 0.000 1.031 49 T CB 1.169 70.016 68.868 -0.035 0.000 1.001 49 T HN 0.325 nan 8.240 nan 0.000 0.531 50 P HA -0.184 nan 4.420 nan 0.000 0.215 50 P C 2.070 179.290 177.300 -0.132 0.000 1.153 50 P CA 1.123 64.174 63.100 -0.082 0.000 0.853 50 P CB -0.049 31.627 31.700 -0.040 0.000 0.788 51 Q N -0.665 119.062 119.800 -0.122 0.000 2.170 51 Q HA -0.108 4.243 4.340 0.018 0.000 0.203 51 Q C 1.808 177.659 176.000 -0.249 0.000 0.976 51 Q CA 1.909 57.624 55.803 -0.147 0.000 0.858 51 Q CB -1.460 27.212 28.738 -0.111 0.000 0.907 51 Q HN 0.170 nan 8.270 nan 0.000 0.433 52 S N 1.302 116.816 115.700 -0.309 0.000 2.371 52 S HA -0.050 4.431 4.470 0.018 0.000 0.224 52 S C 1.872 176.036 174.600 -0.727 0.000 1.029 52 S CA 0.844 58.692 58.200 -0.587 0.000 0.978 52 S CB -0.285 62.646 63.200 -0.449 0.000 0.833 52 S HN 0.331 nan 8.310 nan 0.000 0.466 53 L N 2.423 123.377 121.223 -0.447 0.000 1.989 53 L HA -0.144 4.207 4.340 0.018 0.000 0.211 53 L C 2.574 179.277 176.870 -0.277 0.000 1.071 53 L CA 2.539 57.126 54.840 -0.421 0.000 0.749 53 L CB -1.536 40.226 42.059 -0.495 0.000 0.890 53 L HN 0.491 nan 8.230 nan 0.000 0.431 54 T N -2.927 111.494 114.554 -0.222 0.000 2.867 54 T HA -0.241 4.120 4.350 0.018 0.000 0.268 54 T C 1.965 176.592 174.700 -0.121 0.000 1.057 54 T CA 1.485 63.504 62.100 -0.135 0.000 1.136 54 T CB -0.507 68.301 68.868 -0.101 0.000 0.874 54 T HN 0.460 nan 8.240 nan 0.000 0.466 55 K N 0.462 120.738 120.400 -0.208 0.000 2.026 55 K HA -0.038 4.293 4.320 0.018 0.000 0.208 55 K C 2.040 178.635 176.600 -0.009 0.000 1.048 55 K CA 1.371 57.563 56.287 -0.158 0.000 0.929 55 K CB -0.427 31.907 32.500 -0.277 0.000 0.713 55 K HN 0.522 nan 8.250 nan 0.000 0.439 56 F N 1.250 121.167 119.950 -0.055 0.000 2.171 56 F HA -0.189 4.353 4.527 0.026 0.000 0.300 56 F C 2.590 178.349 175.800 -0.068 0.000 1.090 56 F CA 0.712 58.675 58.000 -0.061 0.000 1.293 56 F CB -0.078 38.860 39.000 -0.104 0.000 1.013 56 F HN 0.179 nan 8.300 nan 0.000 0.486 57 Q N 0.106 119.965 119.800 0.098 0.000 2.124 57 Q HA -0.127 4.224 4.340 0.018 0.000 0.202 57 Q C 2.538 178.560 176.000 0.036 0.000 0.977 57 Q CA 1.282 57.108 55.803 0.038 0.000 0.850 57 Q CB -0.551 28.184 28.738 -0.005 0.000 0.901 57 Q HN 0.491 nan 8.270 nan 0.000 0.429 58 G N 0.510 109.330 108.800 0.033 0.000 2.448 58 G HA2 -0.138 3.833 3.960 0.018 0.000 0.218 58 G HA3 -0.138 3.833 3.960 0.018 0.000 0.218 58 G C 1.157 176.086 174.900 0.047 0.000 1.135 58 G CA 0.226 45.343 45.100 0.029 0.000 0.784 58 G HN 0.194 nan 8.290 nan 0.000 0.543 59 L N 0.546 121.818 121.223 0.081 0.000 2.629 59 L HA 0.194 4.545 4.340 0.018 0.000 0.230 59 L C 1.028 177.938 176.870 0.067 0.000 1.151 59 L CA -0.480 54.414 54.840 0.090 0.000 0.924 59 L CB -0.050 42.099 42.059 0.149 0.000 1.137 59 L HN 0.170 nan 8.230 nan 0.000 0.457 60 Q N 1.036 120.865 119.800 0.048 0.000 2.274 60 Q HA 0.233 4.584 4.340 0.018 0.000 0.280 60 Q C 1.141 177.156 176.000 0.025 0.000 1.047 60 Q CA 1.260 57.078 55.803 0.025 0.000 0.907 60 Q CB 0.675 29.424 28.738 0.018 0.000 1.171 60 Q HN 0.371 nan 8.270 nan 0.000 0.381 61 G N 3.391 112.205 108.800 0.022 0.000 2.217 61 G HA2 -0.295 3.676 3.960 0.018 0.000 0.246 61 G HA3 -0.295 3.676 3.960 0.018 0.000 0.246 61 G C 0.479 175.398 174.900 0.033 0.000 0.990 61 G CA 0.426 45.540 45.100 0.023 0.000 0.627 61 G HN 0.695 nan 8.290 nan 0.000 0.522 62 D N -0.516 119.911 120.400 0.044 0.000 3.094 62 D HA 0.280 4.931 4.640 0.018 0.000 0.267 62 D C 2.188 178.533 176.300 0.074 0.000 1.542 62 D CA 0.941 54.974 54.000 0.053 0.000 1.157 62 D CB -0.386 40.448 40.800 0.056 0.000 1.098 62 D HN 0.398 nan 8.370 nan 0.000 0.340 63 L N 0.425 121.707 121.223 0.097 0.000 2.249 63 L HA 0.328 4.679 4.340 0.018 0.000 0.207 63 L C 0.046 177.002 176.870 0.144 0.000 1.090 63 L CA 0.650 55.580 54.840 0.151 0.000 0.802 63 L CB 0.168 42.339 42.059 0.188 0.000 0.947 63 L HN 0.051 nan 8.230 nan 0.000 0.453 64 I N 0.326 120.923 120.570 0.045 0.000 2.377 64 I HA 0.193 4.374 4.170 0.018 0.000 0.293 64 I C 0.567 176.662 176.117 -0.037 0.000 0.987 64 I CA -0.185 61.078 61.300 -0.062 0.000 1.185 64 I CB 1.225 39.155 38.000 -0.117 0.000 1.341 64 I HN 0.058 nan 8.210 nan 0.000 0.455 65 D N 3.664 124.029 120.400 -0.058 0.000 2.216 65 D HA -0.014 4.637 4.640 0.018 0.000 0.208 65 D C 0.262 176.529 176.300 -0.055 0.000 0.960 65 D CA 0.760 54.740 54.000 -0.033 0.000 0.861 65 D CB 0.676 41.465 40.800 -0.018 0.000 0.985 65 D HN 0.597 nan 8.370 nan 0.000 0.493 66 S N -0.877 114.762 115.700 -0.102 0.000 2.543 66 S HA 0.470 4.951 4.470 0.018 0.000 0.274 66 S C -1.183 173.332 174.600 -0.141 0.000 1.149 66 S CA -1.044 57.101 58.200 -0.091 0.000 0.866 66 S CB 1.215 64.374 63.200 -0.069 0.000 1.111 66 S HN 0.175 nan 8.310 nan 0.000 0.457 67 I N 1.833 122.353 120.570 -0.083 0.000 2.571 67 I HA 0.632 4.813 4.170 0.018 0.000 0.289 67 I C -1.261 174.876 176.117 0.033 0.000 1.115 67 I CA -0.313 60.945 61.300 -0.071 0.000 1.045 67 I CB 1.581 39.543 38.000 -0.062 0.000 1.238 67 I HN 1.066 nan 8.210 nan 0.000 0.424 68 E N 5.438 125.689 120.200 0.085 0.000 2.433 68 E HA 0.431 4.792 4.350 0.018 0.000 0.278 68 E C -1.546 175.111 176.600 0.095 0.000 0.976 68 E CA -1.014 55.450 56.400 0.107 0.000 0.793 68 E CB 1.553 31.270 29.700 0.028 0.000 1.311 68 E HN 0.510 nan 8.360 nan 0.000 0.460 69 E N 0.593 120.713 120.200 -0.135 0.000 2.383 69 E HA 0.039 4.400 4.350 0.018 0.000 0.264 69 E C -0.806 175.385 176.600 -0.681 0.000 1.050 69 E CA -0.242 55.820 56.400 -0.563 0.000 0.896 69 E CB 0.629 30.015 29.700 -0.524 0.000 0.982 69 E HN 0.326 nan 8.360 nan 0.000 0.424 70 D N 1.988 122.052 120.400 -0.561 0.000 2.374 70 D HA 0.069 4.720 4.640 0.018 0.000 0.240 70 D C -0.631 175.452 176.300 -0.362 0.000 1.229 70 D CA 0.033 53.812 54.000 -0.369 0.000 0.895 70 D CB -0.046 40.625 40.800 -0.215 0.000 1.046 70 D HN 0.350 nan 8.370 nan 0.000 0.498 71 H N 0.527 119.541 119.070 -0.093 0.000 2.581 71 H HA 0.460 5.026 4.556 0.018 0.000 0.369 71 H C 0.018 175.293 175.328 -0.090 0.000 1.351 71 H CA -0.755 55.245 56.048 -0.081 0.000 1.434 71 H CB 0.955 30.680 29.762 -0.063 0.000 1.558 71 H HN 0.037 nan 8.280 nan 0.000 0.608 72 V N 0.549 120.499 119.914 0.060 0.000 2.555 72 V HA 0.600 4.731 4.120 0.018 0.000 0.302 72 V C -0.132 175.859 176.094 -0.172 0.000 1.038 72 V CA -0.711 61.532 62.300 -0.095 0.000 0.887 72 V CB 1.399 33.149 31.823 -0.121 0.000 0.991 72 V HN 0.923 nan 8.190 nan 0.000 0.434 73 A N 3.445 126.095 122.820 -0.283 0.000 2.330 73 A HA 0.931 5.262 4.320 0.018 0.000 0.329 73 A C -0.984 176.272 177.584 -0.547 0.000 1.135 73 A CA -0.449 51.425 52.037 -0.271 0.000 0.817 73 A CB 1.006 19.915 19.000 -0.153 0.000 1.269 73 A HN 0.980 nan 8.150 nan 0.000 0.469 74 H N -0.746 118.149 119.070 -0.292 0.000 2.865 74 H HA 0.616 5.184 4.556 0.020 0.000 0.372 74 H C 0.031 175.113 175.328 -0.409 0.000 1.173 74 H CA 0.064 55.831 56.048 -0.468 0.000 1.147 74 H CB 2.026 31.127 29.762 -1.101 0.000 1.805 74 H HN 0.756 nan 8.280 nan 0.000 0.553 75 A N 2.385 125.115 122.820 -0.150 0.000 3.202 75 A HA 0.418 4.749 4.320 0.018 0.000 0.258 75 A C -1.091 176.538 177.584 0.076 0.000 1.572 75 A CA -0.057 51.960 52.037 -0.034 0.000 1.241 75 A CB -1.343 17.673 19.000 0.026 0.000 1.127 75 A HN 0.550 nan 8.150 nan 0.000 0.648 76 Y N 0.000 120.338 120.300 0.064 0.000 2.660 76 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 76 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 76 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 76 Y HN 0.000 nan 8.280 nan 0.000 0.758