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 1nci_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXDWVIPPI NLPENSRGPF PQELVRIRSG RDKNLSLRYS VTGPGADQPP DATA SEQUENCE TGIFIINPIS GQLSVTKPLD RELIARFHLR AHAVDINGNQ VENPIDIVIN DATA SEQUENCE VID 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 -0.001 0.000 0.244 -2 G C 0.000 175.109 174.900 0.348 0.000 0.946 -2 G CA 0.000 45.265 45.100 0.275 0.000 0.502 2 W N 2.936 124.232 121.300 -0.006 0.000 2.950 2 W HA 0.608 5.268 4.660 -0.000 0.000 0.340 2 W C -0.191 176.321 176.519 -0.012 0.000 1.139 2 W CA -1.180 56.161 57.345 -0.008 0.000 1.188 2 W CB 1.355 30.810 29.460 -0.008 0.000 1.426 2 W HN 0.180 nan 8.180 nan 0.000 0.531 3 V N 1.619 121.666 119.914 0.222 0.000 2.644 3 V HA 0.531 4.651 4.120 -0.001 0.000 0.295 3 V C -0.033 176.125 176.094 0.106 0.000 1.053 3 V CA -0.985 61.386 62.300 0.118 0.000 0.987 3 V CB 0.960 32.827 31.823 0.073 0.000 1.006 3 V HN 0.421 nan 8.190 nan 0.000 0.472 4 I N 4.495 125.098 120.570 0.054 0.000 2.471 4 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 4 I C -1.923 174.201 176.117 0.013 0.000 1.079 4 I CA -1.305 60.008 61.300 0.022 0.000 1.398 4 I CB 0.895 38.890 38.000 -0.009 0.000 1.403 4 I HN 0.565 nan 8.210 nan 0.000 0.530 5 P HA 0.085 nan 4.420 nan 0.000 0.266 5 P C -2.263 175.028 177.300 -0.016 0.000 1.195 5 P CA -0.623 62.478 63.100 0.002 0.000 0.768 5 P CB -0.220 31.478 31.700 -0.004 0.000 0.838 6 P HA 0.062 nan 4.420 nan 0.000 0.267 6 P C -0.555 176.724 177.300 -0.035 0.000 1.200 6 P CA 0.304 63.383 63.100 -0.035 0.000 0.772 6 P CB 0.451 32.133 31.700 -0.030 0.000 0.855 7 I N 2.968 123.508 120.570 -0.050 0.000 2.353 7 I HA 0.211 4.381 4.170 -0.001 0.000 0.293 7 I C 0.699 176.806 176.117 -0.017 0.000 0.992 7 I CA -0.174 61.103 61.300 -0.038 0.000 1.268 7 I CB 0.428 38.393 38.000 -0.058 0.000 1.387 7 I HN 0.164 nan 8.210 nan 0.000 0.478 8 N N 6.326 125.027 118.700 0.002 0.000 2.408 8 N HA 0.461 5.200 4.740 -0.001 0.000 0.280 8 N C -1.229 174.304 175.510 0.038 0.000 1.002 8 N CA -0.539 52.523 53.050 0.021 0.000 0.907 8 N CB 2.260 40.757 38.487 0.017 0.000 1.161 8 N HN 0.332 nan 8.380 nan 0.000 0.488 9 L N 4.461 125.723 121.223 0.065 0.000 2.349 9 L HA 0.558 4.898 4.340 -0.001 0.000 0.278 9 L C -2.491 174.431 176.870 0.087 0.000 0.996 9 L CA -1.910 52.983 54.840 0.087 0.000 0.825 9 L CB 1.720 43.862 42.059 0.138 0.000 1.243 9 L HN 0.338 nan 8.230 nan 0.000 0.412 10 P HA 0.038 nan 4.420 nan 0.000 0.268 10 P C -0.702 176.648 177.300 0.084 0.000 1.205 10 P CA -0.101 63.038 63.100 0.066 0.000 0.771 10 P CB 0.627 32.357 31.700 0.049 0.000 0.858 11 E N 3.063 123.308 120.200 0.076 0.000 2.392 11 E HA -0.048 4.301 4.350 -0.001 0.000 0.264 11 E C 0.105 176.749 176.600 0.074 0.000 1.024 11 E CA -0.236 56.211 56.400 0.078 0.000 0.903 11 E CB -0.191 29.547 29.700 0.063 0.000 0.963 11 E HN 0.325 nan 8.360 nan 0.000 0.432 12 N N 1.936 120.682 118.700 0.076 0.000 2.705 12 N HA -0.210 4.529 4.740 -0.001 0.000 0.255 12 N C -0.827 174.747 175.510 0.107 0.000 1.008 12 N CA 1.067 54.163 53.050 0.077 0.000 0.742 12 N CB -1.335 37.184 38.487 0.053 0.000 0.906 12 N HN 0.417 nan 8.380 nan 0.000 0.541 13 S N -0.438 115.355 115.700 0.155 0.000 2.579 13 S HA 0.142 4.612 4.470 -0.001 0.000 0.275 13 S C 1.374 176.106 174.600 0.220 0.000 1.345 13 S CA -0.231 58.066 58.200 0.162 0.000 1.031 13 S CB 1.116 64.424 63.200 0.180 0.000 0.892 13 S HN 0.452 nan 8.310 nan 0.000 0.529 14 R N 2.057 122.608 120.500 0.085 0.000 2.317 14 R HA 0.203 4.542 4.340 -0.001 0.000 0.208 14 R C 1.438 177.639 176.300 -0.165 0.000 0.914 14 R CA 0.815 56.954 56.100 0.064 0.000 1.060 14 R CB -0.905 29.405 30.300 0.016 0.000 1.015 14 R HN 1.020 nan 8.270 nan 0.000 0.498 15 G N 1.315 109.838 108.800 -0.461 0.000 2.561 15 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.289 15 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.289 15 G C -2.030 172.559 174.900 -0.518 0.000 1.169 15 G CA -0.105 44.335 45.100 -1.101 0.000 0.980 15 G HN 0.378 nan 8.290 nan 0.000 0.550 16 P HA 0.549 nan 4.420 nan 0.000 0.271 16 P C -0.434 176.411 177.300 -0.758 0.000 1.244 16 P CA -0.042 62.762 63.100 -0.493 0.000 0.793 16 P CB 0.099 31.684 31.700 -0.191 0.000 0.984 17 F N -0.378 119.562 119.950 -0.017 0.000 2.492 17 F HA 0.433 4.959 4.527 -0.001 0.000 0.327 17 F C -1.411 174.378 175.800 -0.019 0.000 1.079 17 F CA -1.952 56.034 58.000 -0.023 0.000 0.967 17 F CB -0.140 38.839 39.000 -0.035 0.000 1.169 17 F HN 0.213 nan 8.300 nan 0.000 0.472 18 P HA 0.115 nan 4.420 nan 0.000 0.275 18 P C -1.559 175.775 177.300 0.058 0.000 1.228 18 P CA -0.533 62.663 63.100 0.159 0.000 0.786 18 P CB 1.276 33.031 31.700 0.092 0.000 0.927 19 Q N 1.155 121.007 119.800 0.087 0.000 2.348 19 Q HA 0.180 4.519 4.340 -0.001 0.000 0.265 19 Q C -0.428 175.596 176.000 0.040 0.000 0.998 19 Q CA -0.541 55.256 55.803 -0.010 0.000 0.831 19 Q CB 1.261 29.948 28.738 -0.085 0.000 1.251 19 Q HN 0.456 nan 8.270 nan 0.000 0.456 20 E N 4.016 124.224 120.200 0.013 0.000 2.344 20 E HA 0.031 4.380 4.350 -0.001 0.000 0.270 20 E C -0.120 176.491 176.600 0.020 0.000 1.021 20 E CA 0.123 56.535 56.400 0.020 0.000 0.887 20 E CB 0.672 30.374 29.700 0.003 0.000 0.997 20 E HN 0.756 nan 8.360 nan 0.000 0.429 21 L N 3.867 125.107 121.223 0.028 0.000 2.435 21 L HA 0.337 4.677 4.340 -0.001 0.000 0.195 21 L C 0.320 177.186 176.870 -0.006 0.000 1.072 21 L CA 0.052 54.904 54.840 0.019 0.000 0.833 21 L CB 0.803 42.883 42.059 0.036 0.000 1.081 21 L HN 0.381 nan 8.230 nan 0.000 0.485 22 V N -0.539 119.364 119.914 -0.018 0.000 3.225 22 V HA 0.379 4.498 4.120 -0.001 0.000 0.293 22 V C -1.579 174.485 176.094 -0.049 0.000 1.405 22 V CA -0.755 61.524 62.300 -0.036 0.000 1.038 22 V CB 2.742 34.538 31.823 -0.045 0.000 1.123 22 V HN 0.195 nan 8.190 nan 0.000 0.447 23 R N 3.210 123.672 120.500 -0.063 0.000 2.255 23 R HA 0.709 5.048 4.340 -0.001 0.000 0.326 23 R C -1.548 174.677 176.300 -0.124 0.000 0.986 23 R CA -0.505 55.540 56.100 -0.091 0.000 0.847 23 R CB 1.161 31.413 30.300 -0.080 0.000 1.111 23 R HN 0.639 nan 8.270 nan 0.000 0.452 24 I N 5.704 126.164 120.570 -0.183 0.000 2.390 24 I HA 0.378 4.548 4.170 -0.001 0.000 0.283 24 I C -0.695 175.166 176.117 -0.425 0.000 1.016 24 I CA -0.416 60.754 61.300 -0.216 0.000 1.151 24 I CB 1.260 39.165 38.000 -0.159 0.000 1.293 24 I HN 0.629 nan 8.210 nan 0.000 0.458 25 R N 3.380 123.669 120.500 -0.351 0.000 2.752 25 R HA 0.834 5.174 4.340 -0.001 0.000 0.271 25 R C -1.077 175.183 176.300 -0.067 0.000 1.026 25 R CA -0.973 54.848 56.100 -0.465 0.000 0.901 25 R CB 0.764 30.775 30.300 -0.481 0.000 1.243 25 R HN 0.359 nan 8.270 nan 0.000 0.463 26 S N -1.018 114.776 115.700 0.156 0.000 2.509 26 S HA 0.484 4.953 4.470 -0.001 0.000 0.297 26 S C 0.846 175.518 174.600 0.121 0.000 1.118 26 S CA -0.489 57.802 58.200 0.150 0.000 1.074 26 S CB 1.674 64.992 63.200 0.195 0.000 1.038 26 S HN 0.909 nan 8.310 nan 0.000 0.498 27 G N 0.949 109.791 108.800 0.070 0.000 2.559 27 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.216 27 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.216 27 G C 1.289 176.223 174.900 0.057 0.000 1.126 27 G CA -0.067 45.064 45.100 0.053 0.000 0.778 27 G HN 0.749 nan 8.290 nan 0.000 0.543 28 R N 0.585 121.125 120.500 0.067 0.000 2.285 28 R HA -0.060 4.279 4.340 -0.001 0.000 0.213 28 R C 1.775 178.103 176.300 0.048 0.000 1.068 28 R CA 1.164 57.294 56.100 0.051 0.000 1.004 28 R CB -0.001 30.327 30.300 0.046 0.000 0.873 28 R HN 0.511 nan 8.270 nan 0.000 0.467 29 D N -0.030 120.417 120.400 0.078 0.000 2.363 29 D HA -0.106 4.534 4.640 -0.001 0.000 0.226 29 D C 0.984 177.314 176.300 0.050 0.000 1.020 29 D CA 0.692 54.733 54.000 0.067 0.000 0.892 29 D CB 0.126 41.013 40.800 0.146 0.000 0.900 29 D HN -0.062 nan 8.370 nan 0.000 0.531 30 K N -0.178 120.248 120.400 0.043 0.000 2.379 30 K HA 0.135 4.455 4.320 -0.001 0.000 0.194 30 K C 0.722 177.334 176.600 0.021 0.000 1.031 30 K CA 0.113 56.419 56.287 0.031 0.000 1.037 30 K CB 0.372 32.889 32.500 0.027 0.000 0.824 30 K HN 0.206 nan 8.250 nan 0.000 0.516 31 N N 0.076 118.788 118.700 0.019 0.000 2.516 31 N HA 0.090 4.829 4.740 -0.001 0.000 0.197 31 N C 0.109 175.623 175.510 0.007 0.000 1.064 31 N CA 0.247 53.305 53.050 0.013 0.000 0.866 31 N CB 0.667 39.162 38.487 0.014 0.000 1.255 31 N HN -0.019 nan 8.380 nan 0.000 0.447 32 L N 0.247 121.472 121.223 0.003 0.000 2.333 32 L HA 0.399 4.739 4.340 -0.001 0.000 0.263 32 L C -0.104 176.754 176.870 -0.019 0.000 1.014 32 L CA -0.588 54.248 54.840 -0.008 0.000 0.820 32 L CB 1.916 43.967 42.059 -0.012 0.000 1.352 32 L HN -0.246 nan 8.230 nan 0.000 0.421 33 S N 2.511 118.195 115.700 -0.027 0.000 2.465 33 S HA 0.557 5.026 4.470 -0.001 0.000 0.280 33 S C -0.299 174.254 174.600 -0.079 0.000 1.232 33 S CA -0.341 57.835 58.200 -0.041 0.000 1.066 33 S CB -0.357 62.824 63.200 -0.032 0.000 0.929 33 S HN 0.290 nan 8.310 nan 0.000 0.494 34 L N 3.190 124.334 121.223 -0.133 0.000 2.333 34 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 34 L C 0.244 176.888 176.870 -0.376 0.000 1.010 34 L CA -0.983 53.700 54.840 -0.261 0.000 0.818 34 L CB 1.357 43.206 42.059 -0.349 0.000 1.306 34 L HN 0.402 nan 8.230 nan 0.000 0.430 35 R N 1.561 121.827 120.500 -0.389 0.000 2.561 35 R HA 0.418 4.757 4.340 -0.001 0.000 0.297 35 R C -1.796 174.285 176.300 -0.366 0.000 0.969 35 R CA -0.587 55.331 56.100 -0.303 0.000 0.879 35 R CB 1.571 31.799 30.300 -0.120 0.000 1.178 35 R HN 0.380 nan 8.270 nan 0.000 0.445 36 Y N 1.003 121.328 120.300 0.041 0.000 2.352 36 Y HA 0.426 4.975 4.550 -0.001 0.000 0.326 36 Y C 0.677 176.615 175.900 0.063 0.000 1.166 36 Y CA -0.065 58.068 58.100 0.056 0.000 1.182 36 Y CB 1.935 40.422 38.460 0.045 0.000 1.216 36 Y HN 0.661 nan 8.280 nan 0.000 0.474 37 S N 0.654 116.511 115.700 0.261 0.000 2.607 37 S HA 0.882 5.352 4.470 -0.001 0.000 0.273 37 S C -1.306 173.437 174.600 0.239 0.000 1.148 37 S CA -0.928 57.382 58.200 0.184 0.000 0.833 37 S CB 1.394 64.652 63.200 0.095 0.000 1.130 37 S HN 0.759 nan 8.310 nan 0.000 0.470 38 V N -0.789 119.235 119.914 0.184 0.000 2.709 38 V HA 0.963 5.082 4.120 -0.001 0.000 0.308 38 V C -0.276 175.923 176.094 0.174 0.000 1.062 38 V CA -0.321 62.095 62.300 0.193 0.000 0.901 38 V CB 0.949 32.847 31.823 0.125 0.000 1.003 38 V HN 1.334 nan 8.190 nan 0.000 0.425 39 T N -0.189 114.494 114.554 0.215 0.000 2.916 39 T HA 1.013 5.362 4.350 -0.001 0.000 0.292 39 T C 0.161 174.958 174.700 0.161 0.000 1.064 39 T CA -0.290 61.911 62.100 0.169 0.000 1.011 39 T CB 1.493 70.472 68.868 0.185 0.000 1.152 39 T HN 2.659 nan 8.240 nan 0.000 0.510 40 G N 0.883 109.767 108.800 0.141 0.000 2.381 40 G HA2 0.262 4.221 3.960 -0.001 0.000 0.672 40 G HA3 0.262 4.221 3.960 -0.001 0.000 0.672 40 G C -3.484 171.522 174.900 0.177 0.000 1.324 40 G CA -1.184 44.007 45.100 0.151 0.000 0.975 40 G HN 0.763 nan 8.290 nan 0.000 0.593 41 P HA 0.387 nan 4.420 nan 0.000 0.267 41 P C 1.086 178.618 177.300 0.388 0.000 1.209 41 P CA 2.236 65.487 63.100 0.253 0.000 0.763 41 P CB 0.908 32.751 31.700 0.239 0.000 0.816 42 G N 2.236 111.221 108.800 0.309 0.000 2.307 42 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.210 42 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.210 42 G C 0.730 175.734 174.900 0.174 0.000 1.005 42 G CA 0.394 45.646 45.100 0.254 0.000 0.634 42 G HN 0.678 nan 8.290 nan 0.000 0.496 43 A N 0.832 123.766 122.820 0.191 0.000 2.579 43 A HA 0.550 4.870 4.320 -0.001 0.000 0.220 43 A C 1.608 179.246 177.584 0.090 0.000 2.352 43 A CA 1.607 53.728 52.037 0.140 0.000 1.183 43 A CB -0.225 18.866 19.000 0.152 0.000 1.311 43 A HN 0.684 nan 8.150 nan 0.000 0.534 44 D N -0.339 120.114 120.400 0.088 0.000 2.369 44 D HA 0.152 4.791 4.640 -0.001 0.000 0.211 44 D C 0.240 176.577 176.300 0.060 0.000 1.077 44 D CA 0.118 54.154 54.000 0.060 0.000 0.842 44 D CB 0.031 40.859 40.800 0.046 0.000 0.947 44 D HN 0.459 nan 8.370 nan 0.000 0.509 45 Q N 0.820 120.670 119.800 0.083 0.000 2.345 45 Q HA 0.443 4.782 4.340 -0.001 0.000 0.268 45 Q C -2.586 173.470 176.000 0.093 0.000 1.054 45 Q CA -2.421 53.430 55.803 0.080 0.000 0.835 45 Q CB 2.414 31.205 28.738 0.088 0.000 1.339 45 Q HN -0.055 nan 8.270 nan 0.000 0.447 46 P HA -0.047 nan 4.420 nan 0.000 0.263 46 P C -2.503 174.874 177.300 0.128 0.000 1.175 46 P CA -0.645 62.503 63.100 0.080 0.000 0.761 46 P CB -0.330 31.404 31.700 0.056 0.000 0.794 47 P HA 0.073 nan 4.420 nan 0.000 0.287 47 P C 0.002 177.333 177.300 0.052 0.000 1.294 47 P CA -0.045 63.105 63.100 0.084 0.000 0.776 47 P CB 0.349 32.103 31.700 0.089 0.000 0.889 48 T N -0.930 113.639 114.554 0.025 0.000 2.898 48 T HA 0.391 4.740 4.350 -0.001 0.000 0.301 48 T C 1.228 175.906 174.700 -0.036 0.000 1.049 48 T CA 0.406 62.512 62.100 0.010 0.000 1.095 48 T CB 0.037 68.912 68.868 0.013 0.000 0.976 48 T HN 0.756 nan 8.240 nan 0.000 0.539 49 G N 1.734 110.513 108.800 -0.036 0.000 2.153 49 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.252 49 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.252 49 G C 0.643 175.442 174.900 -0.168 0.000 0.994 49 G CA 0.195 45.252 45.100 -0.071 0.000 0.698 49 G HN 0.666 nan 8.290 nan 0.000 0.521 50 I N -1.049 119.353 120.570 -0.282 0.000 2.480 50 I HA 0.279 4.449 4.170 -0.001 0.000 0.251 50 I C 0.919 176.552 176.117 -0.806 0.000 1.124 50 I CA 0.597 61.527 61.300 -0.618 0.000 1.444 50 I CB -0.717 36.725 38.000 -0.929 0.000 1.098 50 I HN 0.139 nan 8.210 nan 0.000 0.428 51 F N 1.736 121.604 119.950 -0.138 0.000 2.520 51 F HA 0.568 5.095 4.527 -0.001 0.000 0.322 51 F C 0.298 176.072 175.800 -0.043 0.000 1.103 51 F CA -1.250 56.691 58.000 -0.099 0.000 0.926 51 F CB 1.389 40.316 39.000 -0.123 0.000 1.154 51 F HN -0.182 nan 8.300 nan 0.000 0.453 52 I N 1.176 121.838 120.570 0.154 0.000 2.934 52 I HA 0.729 4.898 4.170 -0.001 0.000 0.306 52 I C -1.583 174.592 176.117 0.097 0.000 1.110 52 I CA -1.010 60.349 61.300 0.099 0.000 1.019 52 I CB 2.840 40.875 38.000 0.058 0.000 1.227 52 I HN 0.622 nan 8.210 nan 0.000 0.434 53 I N 2.726 123.347 120.570 0.085 0.000 2.582 53 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 53 I C -0.680 175.486 176.117 0.081 0.000 1.066 53 I CA -0.567 60.778 61.300 0.076 0.000 1.053 53 I CB 2.010 40.059 38.000 0.081 0.000 1.241 53 I HN 0.832 nan 8.210 nan 0.000 0.421 54 N N 8.609 127.351 118.700 0.070 0.000 2.452 54 N HA 0.182 4.922 4.740 -0.001 0.000 0.266 54 N C -1.653 173.939 175.510 0.136 0.000 1.209 54 N CA -1.119 51.979 53.050 0.080 0.000 0.929 54 N CB 0.999 39.521 38.487 0.059 0.000 1.063 54 N HN 0.354 nan 8.380 nan 0.000 0.472 55 P HA -0.139 nan 4.420 nan 0.000 0.225 55 P C 0.573 177.977 177.300 0.174 0.000 1.148 55 P CA 1.287 64.474 63.100 0.146 0.000 0.779 55 P CB 0.283 32.027 31.700 0.073 0.000 0.780 56 I N -0.206 120.465 120.570 0.167 0.000 2.947 56 I HA -0.067 4.103 4.170 -0.001 0.000 0.263 56 I C 2.497 178.768 176.117 0.257 0.000 1.130 56 I CA 1.189 62.587 61.300 0.163 0.000 1.448 56 I CB -0.436 37.615 38.000 0.085 0.000 1.222 56 I HN -0.049 nan 8.210 nan 0.000 0.453 57 S N 0.277 116.081 115.700 0.173 0.000 2.478 57 S HA 0.179 4.648 4.470 -0.001 0.000 0.222 57 S C 1.817 176.402 174.600 -0.024 0.000 1.008 57 S CA 0.582 58.838 58.200 0.094 0.000 0.928 57 S CB 0.294 63.517 63.200 0.039 0.000 0.781 57 S HN 0.572 nan 8.310 nan 0.000 0.518 58 G N 0.733 109.508 108.800 -0.042 0.000 2.159 58 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.256 58 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.256 58 G C -0.100 174.707 174.900 -0.155 0.000 0.977 58 G CA 0.069 44.976 45.100 -0.321 0.000 0.652 58 G HN 0.526 nan 8.290 nan 0.000 0.531 59 Q N -0.243 119.521 119.800 -0.061 0.000 2.289 59 Q HA 0.423 4.763 4.340 -0.001 0.000 0.273 59 Q C 0.144 176.139 176.000 -0.009 0.000 1.029 59 Q CA -0.058 55.724 55.803 -0.035 0.000 0.896 59 Q CB 1.584 30.317 28.738 -0.010 0.000 1.182 59 Q HN 0.466 nan 8.270 nan 0.000 0.385 60 L N 2.316 123.533 121.223 -0.011 0.000 2.289 60 L HA 0.371 4.710 4.340 -0.001 0.000 0.285 60 L C -0.589 176.314 176.870 0.055 0.000 1.049 60 L CA 0.315 55.167 54.840 0.020 0.000 0.804 60 L CB 1.580 43.630 42.059 -0.014 0.000 1.195 60 L HN 0.440 nan 8.230 nan 0.000 0.428 61 S N 2.624 118.384 115.700 0.101 0.000 2.599 61 S HA 0.778 5.247 4.470 -0.001 0.000 0.287 61 S C -1.111 173.599 174.600 0.184 0.000 1.105 61 S CA -0.681 57.590 58.200 0.120 0.000 0.899 61 S CB 2.081 65.330 63.200 0.081 0.000 1.100 61 S HN 0.460 nan 8.310 nan 0.000 0.482 62 V N 1.202 121.219 119.914 0.171 0.000 2.532 62 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 62 V C 1.192 177.334 176.094 0.079 0.000 1.041 62 V CA -0.585 61.760 62.300 0.074 0.000 0.926 62 V CB 0.956 32.855 31.823 0.128 0.000 0.992 62 V HN 1.095 nan 8.190 nan 0.000 0.457 63 T N -0.702 113.778 114.554 -0.122 0.000 3.022 63 T HA 0.287 4.637 4.350 -0.001 0.000 0.250 63 T C 0.298 174.752 174.700 -0.410 0.000 1.060 63 T CA 0.285 62.321 62.100 -0.107 0.000 1.013 63 T CB -0.151 68.635 68.868 -0.136 0.000 0.982 63 T HN 0.892 nan 8.240 nan 0.000 0.508 64 K N -0.154 119.794 120.400 -0.753 0.000 2.615 64 K HA 0.614 4.934 4.320 -0.001 0.000 0.291 64 K C -3.452 172.548 176.600 -1.000 0.000 1.017 64 K CA -2.097 53.443 56.287 -1.246 0.000 0.882 64 K CB 0.517 32.652 32.500 -0.608 0.000 1.522 64 K HN -0.250 nan 8.250 nan 0.000 0.412 65 P HA 0.154 nan 4.420 nan 0.000 0.272 65 P C -0.859 176.354 177.300 -0.146 0.000 1.223 65 P CA -0.233 62.745 63.100 -0.203 0.000 0.784 65 P CB 0.558 32.223 31.700 -0.059 0.000 0.923 66 L N 1.645 122.851 121.223 -0.028 0.000 2.385 66 L HA 0.413 4.752 4.340 -0.001 0.000 0.273 66 L C 0.114 177.019 176.870 0.058 0.000 0.990 66 L CA -0.713 54.134 54.840 0.011 0.000 0.821 66 L CB 2.106 44.198 42.059 0.055 0.000 1.279 66 L HN 0.314 nan 8.230 nan 0.000 0.412 67 D N 0.881 121.315 120.400 0.056 0.000 2.163 67 D HA 0.306 4.946 4.640 -0.001 0.000 0.248 67 D C 0.789 177.132 176.300 0.071 0.000 1.035 67 D CA -0.432 53.600 54.000 0.053 0.000 0.872 67 D CB 1.543 42.362 40.800 0.032 0.000 1.183 67 D HN 0.336 nan 8.370 nan 0.000 0.445 68 R N 0.841 121.376 120.500 0.058 0.000 2.276 68 R HA -0.022 4.318 4.340 -0.001 0.000 0.203 68 R C 1.734 178.047 176.300 0.022 0.000 1.017 68 R CA 0.351 56.479 56.100 0.048 0.000 1.010 68 R CB 0.192 30.516 30.300 0.039 0.000 0.900 68 R HN 0.408 nan 8.270 nan 0.000 0.469 69 E N 1.004 121.216 120.200 0.021 0.000 2.049 69 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 69 E C 2.014 178.614 176.600 0.001 0.000 1.007 69 E CA 1.607 58.013 56.400 0.010 0.000 0.809 69 E CB -0.364 29.342 29.700 0.011 0.000 0.749 69 E HN 0.365 nan 8.360 nan 0.000 0.450 70 L N -1.444 119.783 121.223 0.006 0.000 2.049 70 L HA 0.334 4.674 4.340 -0.001 0.000 0.203 70 L C 1.207 178.050 176.870 -0.044 0.000 1.074 70 L CA 1.560 56.397 54.840 -0.005 0.000 0.749 70 L CB -0.968 41.101 42.059 0.016 0.000 0.907 70 L HN 0.163 nan 8.230 nan 0.000 0.439 71 I N -0.075 120.451 120.570 -0.073 0.000 2.512 71 I HA 0.472 4.642 4.170 -0.001 0.000 0.287 71 I C 0.414 176.395 176.117 -0.227 0.000 1.069 71 I CA -0.126 61.026 61.300 -0.246 0.000 1.056 71 I CB 1.970 39.664 38.000 -0.509 0.000 1.229 71 I HN 0.051 nan 8.210 nan 0.000 0.429 72 A N 5.638 128.345 122.820 -0.187 0.000 2.197 72 A HA 0.292 4.611 4.320 -0.001 0.000 0.210 72 A C 0.880 178.415 177.584 -0.081 0.000 1.180 72 A CA 0.369 52.363 52.037 -0.072 0.000 0.846 72 A CB 0.358 19.339 19.000 -0.030 0.000 0.884 72 A HN 0.687 nan 8.150 nan 0.000 0.487 73 R N -0.554 119.802 120.500 -0.241 0.000 2.533 73 R HA 0.546 4.885 4.340 -0.001 0.000 0.288 73 R C -2.051 174.037 176.300 -0.352 0.000 1.039 73 R CA -0.490 55.494 56.100 -0.193 0.000 0.909 73 R CB 0.879 31.099 30.300 -0.133 0.000 1.195 73 R HN 0.142 nan 8.270 nan 0.000 0.438 74 F N 2.352 122.227 119.950 -0.124 0.000 2.443 74 F HA 0.381 4.908 4.527 -0.001 0.000 0.335 74 F C -0.024 175.617 175.800 -0.265 0.000 1.104 74 F CA -0.626 57.331 58.000 -0.071 0.000 1.013 74 F CB 1.651 40.672 39.000 0.033 0.000 1.136 74 F HN 0.491 nan 8.300 nan 0.000 0.470 75 H N 3.508 122.659 119.070 0.134 0.000 2.718 75 H HA 0.517 5.072 4.556 -0.001 0.000 0.295 75 H C -0.523 174.842 175.328 0.062 0.000 1.051 75 H CA -0.351 55.732 56.048 0.058 0.000 1.260 75 H CB 0.637 30.418 29.762 0.032 0.000 1.403 75 H HN 0.409 nan 8.280 nan 0.000 0.488 76 L N 1.817 123.095 121.223 0.091 0.000 2.376 76 L HA 0.631 4.970 4.340 -0.001 0.000 0.267 76 L C 0.171 177.072 176.870 0.051 0.000 1.035 76 L CA -1.135 53.747 54.840 0.070 0.000 0.800 76 L CB 1.488 43.541 42.059 -0.010 0.000 1.290 76 L HN 0.390 nan 8.230 nan 0.000 0.462 77 R N 0.441 120.975 120.500 0.056 0.000 2.514 77 R HA 0.666 5.006 4.340 -0.001 0.000 0.296 77 R C -1.350 174.919 176.300 -0.052 0.000 1.012 77 R CA -0.337 55.749 56.100 -0.024 0.000 0.897 77 R CB 1.830 32.128 30.300 -0.004 0.000 1.184 77 R HN 0.753 nan 8.270 nan 0.000 0.440 78 A N 3.271 126.021 122.820 -0.116 0.000 2.306 78 A HA 0.562 4.882 4.320 -0.001 0.000 0.314 78 A C -1.177 176.308 177.584 -0.165 0.000 1.164 78 A CA -0.435 51.591 52.037 -0.019 0.000 0.822 78 A CB 0.578 19.582 19.000 0.007 0.000 1.130 78 A HN 0.857 nan 8.150 nan 0.000 0.496 79 H N -0.323 118.819 119.070 0.120 0.000 2.747 79 H HA 0.723 5.278 4.556 -0.001 0.000 0.371 79 H C -0.239 175.175 175.328 0.144 0.000 1.161 79 H CA 0.205 56.316 56.048 0.106 0.000 1.167 79 H CB 2.058 31.860 29.762 0.066 0.000 1.732 79 H HN 0.872 nan 8.280 nan 0.000 0.544 80 A N 2.172 125.108 122.820 0.194 0.000 2.357 80 A HA 0.626 4.946 4.320 -0.001 0.000 0.295 80 A C -1.223 176.361 177.584 -0.001 0.000 1.121 80 A CA -0.558 51.507 52.037 0.046 0.000 0.742 80 A CB 0.751 19.815 19.000 0.106 0.000 1.181 80 A HN 0.448 nan 8.150 nan 0.000 0.454 81 V N 3.020 122.891 119.914 -0.071 0.000 2.823 81 V HA 0.425 4.544 4.120 -0.001 0.000 0.312 81 V C -0.375 175.674 176.094 -0.075 0.000 1.072 81 V CA -0.529 61.745 62.300 -0.044 0.000 0.937 81 V CB 2.193 34.001 31.823 -0.024 0.000 1.013 81 V HN 1.116 nan 8.190 nan 0.000 0.430 82 D N 2.813 123.186 120.400 -0.046 0.000 2.414 82 D HA 0.068 4.707 4.640 -0.001 0.000 0.259 82 D C 1.169 177.445 176.300 -0.040 0.000 1.269 82 D CA -0.371 53.602 54.000 -0.044 0.000 1.028 82 D CB 0.534 41.319 40.800 -0.026 0.000 1.093 82 D HN 0.290 nan 8.370 nan 0.000 0.545 83 I N -0.167 120.383 120.570 -0.032 0.000 2.454 83 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 83 I C 1.168 177.273 176.117 -0.020 0.000 1.156 83 I CA 1.269 62.553 61.300 -0.027 0.000 1.433 83 I CB -0.666 37.322 38.000 -0.020 0.000 1.082 83 I HN 0.278 nan 8.210 nan 0.000 0.432 84 N N 0.748 119.438 118.700 -0.017 0.000 2.412 84 N HA 0.100 4.839 4.740 -0.001 0.000 0.184 84 N C 1.450 176.952 175.510 -0.014 0.000 1.101 84 N CA 0.991 54.033 53.050 -0.013 0.000 0.881 84 N CB 0.328 38.810 38.487 -0.009 0.000 0.969 84 N HN 0.513 nan 8.380 nan 0.000 0.459 85 G N 0.476 109.265 108.800 -0.018 0.000 2.159 85 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.227 85 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.227 85 G C -0.114 174.780 174.900 -0.010 0.000 0.986 85 G CA -0.507 44.582 45.100 -0.018 0.000 0.651 85 G HN 0.227 nan 8.290 nan 0.000 0.523 86 N N 1.456 120.152 118.700 -0.007 0.000 2.520 86 N HA 0.322 5.062 4.740 -0.001 0.000 0.273 86 N C 0.846 176.361 175.510 0.008 0.000 1.155 86 N CA 0.234 53.285 53.050 0.002 0.000 0.967 86 N CB 0.756 39.244 38.487 0.002 0.000 1.092 86 N HN 0.834 nan 8.380 nan 0.000 0.457 87 Q N -0.285 119.530 119.800 0.025 0.000 2.352 87 Q HA 0.201 4.540 4.340 -0.001 0.000 0.260 87 Q C 0.679 176.697 176.000 0.029 0.000 0.976 87 Q CA -0.447 55.381 55.803 0.041 0.000 0.881 87 Q CB 0.759 29.541 28.738 0.073 0.000 1.235 87 Q HN 0.438 nan 8.270 nan 0.000 0.419 88 V N -2.029 117.901 119.914 0.026 0.000 3.578 88 V HA 0.334 4.453 4.120 -0.001 0.000 0.290 88 V C -0.146 175.969 176.094 0.035 0.000 1.376 88 V CA 0.029 62.342 62.300 0.022 0.000 1.083 88 V CB 0.094 31.923 31.823 0.010 0.000 0.911 88 V HN 0.707 nan 8.190 nan 0.000 0.433 89 E N 0.968 121.196 120.200 0.046 0.000 2.367 89 E HA 0.443 4.792 4.350 -0.001 0.000 0.273 89 E C -1.324 175.301 176.600 0.042 0.000 0.903 89 E CA -0.588 55.841 56.400 0.050 0.000 0.764 89 E CB 2.125 31.866 29.700 0.067 0.000 1.252 89 E HN 0.471 nan 8.360 nan 0.000 0.446 90 N N 1.666 120.384 118.700 0.030 0.000 2.518 90 N HA 0.208 4.948 4.740 -0.001 0.000 0.266 90 N C -2.420 173.084 175.510 -0.010 0.000 1.196 90 N CA -0.991 52.069 53.050 0.016 0.000 0.947 90 N CB 0.321 38.813 38.487 0.008 0.000 1.098 90 N HN 0.013 nan 8.380 nan 0.000 0.450 91 P HA -0.009 nan 4.420 nan 0.000 0.267 91 P C -0.794 176.434 177.300 -0.119 0.000 1.201 91 P CA 0.294 63.280 63.100 -0.190 0.000 0.775 91 P CB 0.663 32.187 31.700 -0.293 0.000 0.854 92 I N 1.763 122.256 120.570 -0.128 0.000 2.509 92 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 92 I C -0.535 175.548 176.117 -0.058 0.000 1.020 92 I CA -0.901 60.365 61.300 -0.058 0.000 1.088 92 I CB 1.408 39.396 38.000 -0.020 0.000 1.267 92 I HN 0.175 nan 8.210 nan 0.000 0.430 93 D N 8.102 128.488 120.400 -0.023 0.000 2.389 93 D HA 0.373 5.012 4.640 -0.001 0.000 0.247 93 D C -0.375 175.919 176.300 -0.009 0.000 1.128 93 D CA 0.523 54.521 54.000 -0.002 0.000 0.884 93 D CB 1.551 42.369 40.800 0.029 0.000 1.194 93 D HN 0.315 nan 8.370 nan 0.000 0.441 94 I N 1.605 122.163 120.570 -0.020 0.000 2.436 94 I HA 0.218 4.388 4.170 -0.001 0.000 0.289 94 I C -0.474 175.591 176.117 -0.086 0.000 1.010 94 I CA -0.936 60.329 61.300 -0.059 0.000 1.098 94 I CB 2.087 40.033 38.000 -0.091 0.000 1.266 94 I HN -0.096 nan 8.210 nan 0.000 0.434 95 V N 6.817 126.667 119.914 -0.107 0.000 2.448 95 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 95 V C -0.138 175.855 176.094 -0.167 0.000 1.025 95 V CA -0.574 61.620 62.300 -0.176 0.000 0.859 95 V CB 2.041 33.763 31.823 -0.168 0.000 0.988 95 V HN 0.402 nan 8.190 nan 0.000 0.431 96 I N 4.652 125.114 120.570 -0.180 0.000 2.355 96 I HA 0.431 4.600 4.170 -0.001 0.000 0.288 96 I C -0.239 175.893 176.117 0.025 0.000 0.999 96 I CA -0.485 60.742 61.300 -0.120 0.000 1.163 96 I CB 1.489 39.300 38.000 -0.316 0.000 1.316 96 I HN 0.566 nan 8.210 nan 0.000 0.454 97 N N 5.679 124.392 118.700 0.021 0.000 2.438 97 N HA 0.338 5.078 4.740 -0.001 0.000 0.282 97 N C -0.485 175.085 175.510 0.101 0.000 1.037 97 N CA -0.384 52.695 53.050 0.048 0.000 0.942 97 N CB 2.966 41.459 38.487 0.011 0.000 1.136 97 N HN 0.224 nan 8.380 nan 0.000 0.481 98 V N 4.147 124.143 119.914 0.137 0.000 2.364 98 V HA 0.346 4.466 4.120 -0.001 0.000 0.272 98 V C 0.676 176.821 176.094 0.086 0.000 1.036 98 V CA -0.702 61.685 62.300 0.145 0.000 0.880 98 V CB 0.145 32.088 31.823 0.200 0.000 0.991 98 V HN 0.503 nan 8.190 nan 0.000 0.460 99 I N 1.140 121.753 120.570 0.070 0.000 2.525 99 I HA 0.824 4.994 4.170 -0.001 0.000 0.301 99 I C -0.498 175.646 176.117 0.045 0.000 0.992 99 I CA -0.408 60.921 61.300 0.048 0.000 1.162 99 I CB 1.968 39.990 38.000 0.037 0.000 1.332 99 I HN 0.437 nan 8.210 nan 0.000 0.458 100 D N 0.000 120.421 120.400 0.035 0.000 6.856 100 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 100 D CA 0.000 54.019 54.000 0.031 0.000 0.868 100 D CB 0.000 40.817 40.800 0.028 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683