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 3lms_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWL 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 N HA 0.000 nan 4.740 nan 0.000 0.000 1 N C 0.000 175.529 175.510 0.032 0.000 0.000 1 N CA 0.000 53.069 53.050 0.031 0.000 0.000 1 N CB 0.000 38.507 38.487 0.032 0.000 0.000 2 E N 1.520 121.746 120.200 0.043 0.000 2.072 2 E HA -0.128 4.222 4.350 0.000 0.000 0.191 2 E C 1.653 178.283 176.600 0.050 0.000 0.985 2 E CA 1.175 57.591 56.400 0.026 0.000 0.801 2 E CB 0.143 29.870 29.700 0.045 0.000 0.750 2 E HN 0.633 nan 8.360 nan 0.000 0.452 3 c N 0.091 118.777 118.600 0.143 0.000 2.401 3 c HA -0.130 4.440 4.570 0.000 0.000 0.276 3 c C 2.619 176.830 174.090 0.203 0.000 1.233 3 c CA 1.165 57.642 56.329 0.245 0.000 1.753 3 c CB -0.888 41.749 42.510 0.213 0.000 2.029 3 c HN 0.346 nan 8.230 nan 0.000 0.478 4 V N 0.355 120.333 119.914 0.107 0.000 2.323 4 V HA -0.124 3.996 4.120 0.000 0.000 0.244 4 V C 2.676 178.768 176.094 -0.003 0.000 1.041 4 V CA 2.282 64.615 62.300 0.056 0.000 1.025 4 V CB -0.916 30.930 31.823 0.038 0.000 0.656 4 V HN 0.601 nan 8.190 nan 0.000 0.451 5 S N -0.154 115.537 115.700 -0.014 0.000 2.380 5 S HA -0.276 4.194 4.470 0.000 0.000 0.229 5 S C 1.743 176.286 174.600 -0.094 0.000 1.043 5 S CA 1.694 59.864 58.200 -0.050 0.000 1.038 5 S CB -0.331 62.839 63.200 -0.049 0.000 0.872 5 S HN 0.585 nan 8.310 nan 0.000 0.456 6 K N 0.228 120.562 120.400 -0.110 0.000 2.505 6 K HA 0.184 4.504 4.320 0.000 0.000 0.192 6 K C 1.079 177.484 176.600 -0.325 0.000 1.025 6 K CA 0.500 56.682 56.287 -0.176 0.000 1.086 6 K CB 0.114 32.476 32.500 -0.230 0.000 0.840 6 K HN 0.469 nan 8.250 nan 0.000 0.514 7 G N 0.943 109.577 108.800 -0.277 0.000 2.131 7 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 7 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 7 G C 0.024 174.622 174.900 -0.504 0.000 0.990 7 G CA -0.224 44.645 45.100 -0.385 0.000 0.671 7 G HN 0.220 nan 8.290 nan 0.000 0.521 8 F N -0.029 119.945 119.950 0.040 0.000 2.690 8 F HA 0.802 5.329 4.527 -0.000 0.000 0.332 8 F C 1.249 177.077 175.800 0.046 0.000 1.215 8 F CA -0.026 58.009 58.000 0.059 0.000 1.086 8 F CB 0.955 40.019 39.000 0.107 0.000 1.828 8 F HN 0.350 nan 8.300 nan 0.000 0.519 9 G N -1.142 107.830 108.800 0.286 0.000 2.601 9 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 9 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 9 G C -2.237 172.735 174.900 0.119 0.000 1.456 9 G CA -0.801 44.392 45.100 0.154 0.000 0.804 9 G HN 0.695 nan 8.290 nan 0.000 0.499 10 c N 0.173 118.823 118.600 0.083 0.000 2.466 10 c HA 0.869 5.439 4.570 0.000 0.000 0.379 10 c C 0.250 174.367 174.090 0.045 0.000 1.251 10 c CA -0.381 55.983 56.329 0.058 0.000 2.263 10 c CB -0.241 42.298 42.510 0.049 0.000 2.511 10 c HN 0.617 nan 8.230 nan 0.000 0.573 11 L N 2.392 123.633 121.223 0.031 0.000 2.506 11 L HA 0.410 4.750 4.340 0.000 0.000 0.257 11 L C -2.549 174.330 176.870 0.015 0.000 0.964 11 L CA -1.686 53.168 54.840 0.024 0.000 0.836 11 L CB 2.554 44.627 42.059 0.023 0.000 1.384 11 L HN 0.336 nan 8.230 nan 0.000 0.410 12 P HA 0.060 nan 4.420 nan 0.000 0.267 12 P C -0.255 177.047 177.300 0.004 0.000 1.200 12 P CA -0.120 62.986 63.100 0.009 0.000 0.772 12 P CB 0.632 32.338 31.700 0.011 0.000 0.855 13 Q N 1.456 121.255 119.800 -0.001 0.000 2.135 13 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 13 Q C 1.967 177.964 176.000 -0.005 0.000 0.981 13 Q CA 2.422 58.221 55.803 -0.006 0.000 0.856 13 Q CB -0.847 27.886 28.738 -0.008 0.000 0.902 13 Q HN 0.607 nan 8.270 nan 0.000 0.425 14 S N -0.188 115.512 115.700 -0.001 0.000 2.507 14 S HA -0.092 4.378 4.470 0.000 0.000 0.235 14 S C 0.645 175.247 174.600 0.002 0.000 0.988 14 S CA 1.073 59.273 58.200 0.000 0.000 0.944 14 S CB 0.062 63.264 63.200 0.003 0.000 0.762 14 S HN 0.216 nan 8.310 nan 0.000 0.526 15 D N 0.043 120.446 120.400 0.004 0.000 2.398 15 D HA 0.253 4.893 4.640 0.000 0.000 0.210 15 D C -0.369 175.933 176.300 0.003 0.000 1.094 15 D CA -0.053 53.951 54.000 0.007 0.000 0.839 15 D CB 0.667 41.475 40.800 0.013 0.000 0.963 15 D HN 0.402 nan 8.370 nan 0.000 0.506 16 c N 2.243 120.841 118.600 -0.004 0.000 2.547 16 c HA 0.409 4.979 4.570 0.000 0.000 0.327 16 c C -2.568 171.510 174.090 -0.018 0.000 1.076 16 c CA -1.996 54.327 56.329 -0.011 0.000 1.390 16 c CB 0.139 42.640 42.510 -0.015 0.000 1.918 16 c HN -0.067 nan 8.230 nan 0.000 0.438 17 P HA 0.013 nan 4.420 nan 0.000 0.266 17 P C 0.958 178.239 177.300 -0.031 0.000 1.193 17 P CA 0.555 63.642 63.100 -0.021 0.000 0.770 17 P CB 0.596 32.285 31.700 -0.018 0.000 0.836 18 Q N 1.774 121.556 119.800 -0.031 0.000 2.182 18 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 18 Q C 1.365 177.335 176.000 -0.050 0.000 1.000 18 Q CA 2.187 57.967 55.803 -0.038 0.000 0.889 18 Q CB -0.270 28.449 28.738 -0.032 0.000 0.932 18 Q HN 0.474 nan 8.270 nan 0.000 0.415 19 E N -0.590 119.584 120.200 -0.044 0.000 2.152 19 E HA -0.041 4.309 4.350 0.000 0.000 0.192 19 E C 1.522 178.083 176.600 -0.065 0.000 0.983 19 E CA 1.067 57.438 56.400 -0.049 0.000 0.818 19 E CB -0.212 29.467 29.700 -0.035 0.000 0.758 19 E HN 0.404 nan 8.360 nan 0.000 0.467 20 A N 0.618 123.400 122.820 -0.063 0.000 2.169 20 A HA 0.055 4.375 4.320 0.000 0.000 0.212 20 A C 0.812 178.322 177.584 -0.123 0.000 1.153 20 A CA 0.038 52.029 52.037 -0.078 0.000 0.756 20 A CB -0.076 18.894 19.000 -0.050 0.000 0.813 20 A HN 0.008 nan 8.150 nan 0.000 0.471 21 R N -0.563 119.866 120.500 -0.118 0.000 2.641 21 R HA 0.565 4.905 4.340 0.000 0.000 0.269 21 R C -0.860 175.307 176.300 -0.221 0.000 1.074 21 R CA 0.045 56.058 56.100 -0.144 0.000 1.133 21 R CB 0.443 30.680 30.300 -0.105 0.000 1.029 21 R HN 0.290 nan 8.270 nan 0.000 0.488 22 L N -0.023 121.031 121.223 -0.282 0.000 2.333 22 L HA 0.279 4.619 4.340 0.000 0.000 0.263 22 L C 1.045 177.666 176.870 -0.415 0.000 1.014 22 L CA -0.561 54.010 54.840 -0.449 0.000 0.820 22 L CB 2.221 43.885 42.059 -0.659 0.000 1.352 22 L HN 0.735 nan 8.230 nan 0.000 0.421 23 S N -1.327 114.042 115.700 -0.552 0.000 2.593 23 S HA 0.119 4.589 4.470 0.000 0.000 0.217 23 S C 0.368 174.854 174.600 -0.189 0.000 0.966 23 S CA -0.274 57.735 58.200 -0.317 0.000 0.914 23 S CB -0.448 62.605 63.200 -0.245 0.000 0.776 23 S HN 0.397 nan 8.310 nan 0.000 0.523 24 Y N 2.100 122.390 120.300 -0.016 0.000 2.480 24 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 24 Y C 1.655 177.564 175.900 0.015 0.000 1.220 24 Y CA -0.506 57.602 58.100 0.014 0.000 1.430 24 Y CB 0.173 38.662 38.460 0.048 0.000 1.311 24 Y HN 0.232 nan 8.280 nan 0.000 0.575 25 G N -0.120 108.795 108.800 0.192 0.000 2.621 25 G HA2 0.423 4.383 3.960 0.000 0.000 0.271 25 G HA3 0.423 4.383 3.960 0.000 0.000 0.271 25 G C 0.790 175.749 174.900 0.097 0.000 1.236 25 G CA -0.177 44.986 45.100 0.106 0.000 0.958 25 G HN 1.121 nan 8.290 nan 0.000 0.512 26 G N -2.367 106.472 108.800 0.065 0.000 2.278 26 G HA2 -0.224 3.736 3.960 0.000 0.000 0.210 26 G HA3 -0.224 3.736 3.960 0.000 0.000 0.210 26 G C 0.430 175.359 174.900 0.047 0.000 1.000 26 G CA 0.259 45.392 45.100 0.055 0.000 0.635 26 G HN 1.041 nan 8.290 nan 0.000 0.495 27 c N 2.076 120.705 118.600 0.049 0.000 2.388 27 c HA 0.670 5.240 4.570 0.000 0.000 0.362 27 c C 2.003 176.109 174.090 0.026 0.000 1.266 27 c CA 0.362 56.714 56.329 0.038 0.000 2.028 27 c CB 1.160 43.693 42.510 0.039 0.000 2.440 27 c HN 0.455 nan 8.230 nan 0.000 0.547 28 S N 0.950 116.663 115.700 0.022 0.000 2.489 28 S HA -0.071 4.399 4.470 0.000 0.000 0.228 28 S C 1.437 176.045 174.600 0.013 0.000 0.995 28 S CA 1.182 59.391 58.200 0.016 0.000 0.934 28 S CB -0.234 62.975 63.200 0.015 0.000 0.771 28 S HN 0.980 nan 8.310 nan 0.000 0.522 29 T N 0.702 115.265 114.554 0.015 0.000 3.130 29 T HA 0.540 4.890 4.350 0.000 0.000 0.206 29 T C 0.428 175.132 174.700 0.006 0.000 0.785 29 T CA 0.094 62.200 62.100 0.010 0.000 1.861 29 T CB -0.509 68.367 68.868 0.013 0.000 2.815 29 T HN 0.227 nan 8.240 nan 0.000 0.379 30 V N -1.505 118.411 119.914 0.004 0.000 2.876 30 V HA 0.655 4.775 4.120 0.000 0.000 0.312 30 V C -0.059 176.035 176.094 -0.001 0.000 1.085 30 V CA -1.710 60.586 62.300 -0.007 0.000 0.945 30 V CB 0.895 32.704 31.823 -0.024 0.000 1.017 30 V HN 1.096 nan 8.190 nan 0.000 0.428 31 c N 4.600 123.196 118.600 -0.008 0.000 2.576 31 c HA 0.727 5.297 4.570 0.000 0.000 0.401 31 c C 0.431 174.488 174.090 -0.055 0.000 1.314 31 c CA 0.015 56.349 56.329 0.007 0.000 1.855 31 c CB -0.922 41.610 42.510 0.036 0.000 2.537 31 c HN 1.194 nan 8.230 nan 0.000 0.578 32 c N 6.168 124.754 118.600 -0.024 0.000 2.626 32 c HA 0.555 5.125 4.570 0.000 0.000 0.310 32 c C -0.499 173.550 174.090 -0.068 0.000 1.191 32 c CA -0.419 55.872 56.329 -0.063 0.000 1.517 32 c CB 1.211 43.714 42.510 -0.012 0.000 2.102 32 c HN 0.934 nan 8.230 nan 0.000 0.479 33 D N 3.903 124.202 120.400 -0.168 0.000 2.468 33 D HA 0.250 4.890 4.640 0.000 0.000 0.218 33 D C 0.871 177.215 176.300 0.073 0.000 1.155 33 D CA -0.151 53.789 54.000 -0.098 0.000 0.924 33 D CB 0.433 41.080 40.800 -0.256 0.000 1.029 33 D HN 0.531 nan 8.370 nan 0.000 0.515 34 L N 2.549 123.870 121.223 0.164 0.000 2.275 34 L HA -0.117 4.223 4.340 0.000 0.000 0.215 34 L C 2.509 179.431 176.870 0.088 0.000 1.119 34 L CA 1.157 56.060 54.840 0.105 0.000 0.790 34 L CB -0.535 41.588 42.059 0.107 0.000 0.919 34 L HN 0.419 nan 8.230 nan 0.000 0.443 35 S N -0.712 115.060 115.700 0.119 0.000 2.469 35 S HA -0.160 4.310 4.470 0.000 0.000 0.238 35 S C 1.743 176.377 174.600 0.057 0.000 0.998 35 S CA 0.796 59.047 58.200 0.085 0.000 0.957 35 S CB -0.324 62.939 63.200 0.104 0.000 0.764 35 S HN 0.445 nan 8.310 nan 0.000 0.514 36 K N 0.545 120.974 120.400 0.049 0.000 2.404 36 K HA 0.313 4.633 4.320 0.000 0.000 0.194 36 K C -0.172 176.436 176.600 0.013 0.000 1.023 36 K CA -0.096 56.205 56.287 0.023 0.000 1.094 36 K CB -0.038 32.465 32.500 0.006 0.000 0.841 36 K HN 0.431 nan 8.250 nan 0.000 0.523 37 L N 1.902 123.136 121.223 0.019 0.000 2.349 37 L HA 0.122 4.462 4.340 0.000 0.000 0.275 37 L C 0.694 177.569 176.870 0.010 0.000 1.115 37 L CA -0.317 54.531 54.840 0.012 0.000 0.820 37 L CB 1.046 43.115 42.059 0.017 0.000 1.135 37 L HN 0.082 nan 8.230 nan 0.000 0.445 38 T N -0.530 114.027 114.554 0.005 0.000 2.940 38 T HA 0.853 5.203 4.350 0.000 0.000 0.288 38 T C 0.069 174.770 174.700 0.001 0.000 1.033 38 T CA -0.164 61.938 62.100 0.003 0.000 1.033 38 T CB 1.990 70.859 68.868 0.001 0.000 1.079 38 T HN 1.076 nan 8.240 nan 0.000 0.496 39 G N -0.641 108.158 108.800 -0.001 0.000 2.663 39 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 39 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 39 G C 0.861 175.758 174.900 -0.004 0.000 1.288 39 G CA -0.271 44.827 45.100 -0.003 0.000 0.836 39 G HN 1.410 nan 8.290 nan 0.000 0.584 40 c N 0.391 118.987 118.600 -0.007 0.000 2.386 40 c HA -0.049 4.521 4.570 0.000 0.000 0.279 40 c C 2.918 177.004 174.090 -0.005 0.000 1.208 40 c CA 2.781 59.103 56.329 -0.012 0.000 1.747 40 c CB -1.129 41.374 42.510 -0.012 0.000 2.046 40 c HN 0.919 nan 8.230 nan 0.000 0.453 41 K N -0.123 120.280 120.400 0.006 0.000 2.063 41 K HA -0.101 4.219 4.320 0.000 0.000 0.208 41 K C 2.062 178.670 176.600 0.014 0.000 1.048 41 K CA 1.852 58.148 56.287 0.015 0.000 0.928 41 K CB -0.708 31.804 32.500 0.020 0.000 0.713 41 K HN 0.642 nan 8.250 nan 0.000 0.442 42 G N 0.972 109.778 108.800 0.010 0.000 2.450 42 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 42 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 42 G C 1.239 176.147 174.900 0.012 0.000 1.130 42 G CA 0.638 45.745 45.100 0.012 0.000 0.760 42 G HN 0.168 nan 8.290 nan 0.000 0.557 43 K N 0.272 120.674 120.400 0.004 0.000 2.437 43 K HA 0.224 4.544 4.320 0.000 0.000 0.198 43 K C 1.494 178.091 176.600 -0.005 0.000 1.024 43 K CA 0.426 56.712 56.287 -0.001 0.000 1.148 43 K CB 0.312 32.806 32.500 -0.011 0.000 0.860 43 K HN 0.390 nan 8.250 nan 0.000 0.515 44 G N 0.444 109.246 108.800 0.003 0.000 2.175 44 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 44 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 44 G C 0.519 175.415 174.900 -0.007 0.000 0.982 44 G CA -0.004 45.101 45.100 0.007 0.000 0.641 44 G HN 0.540 nan 8.290 nan 0.000 0.527 45 G N -0.796 107.988 108.800 -0.026 0.000 2.535 45 G HA2 0.613 4.573 3.960 0.000 0.000 0.303 45 G HA3 0.613 4.573 3.960 0.000 0.000 0.303 45 G C -0.479 174.416 174.900 -0.008 0.000 1.237 45 G CA 0.275 45.338 45.100 -0.062 0.000 0.986 45 G HN 0.495 nan 8.290 nan 0.000 0.494 46 E N -1.274 118.917 120.200 -0.014 0.000 2.275 46 E HA 0.313 4.663 4.350 0.000 0.000 0.270 46 E C -1.012 175.621 176.600 0.055 0.000 0.882 46 E CA -0.739 55.708 56.400 0.078 0.000 0.758 46 E CB 1.713 31.559 29.700 0.243 0.000 1.195 46 E HN 0.432 nan 8.360 nan 0.000 0.419 47 c N 4.347 122.980 118.600 0.055 0.000 2.651 47 c HA 0.317 4.887 4.570 0.000 0.000 0.410 47 c C 0.291 174.429 174.090 0.080 0.000 1.372 47 c CA -0.228 56.128 56.329 0.045 0.000 1.707 47 c CB -1.382 41.148 42.510 0.033 0.000 2.501 47 c HN 0.559 nan 8.230 nan 0.000 0.598 48 N N 2.887 121.633 118.700 0.076 0.000 2.405 48 N HA 0.448 5.188 4.740 0.000 0.000 0.285 48 N C -2.922 172.632 175.510 0.074 0.000 1.262 48 N CA -1.066 52.051 53.050 0.112 0.000 0.773 48 N CB 2.214 40.816 38.487 0.192 0.000 1.490 48 N HN 0.206 nan 8.380 nan 0.000 0.486 49 P HA -0.024 nan 4.420 nan 0.000 0.265 49 P C 1.051 178.378 177.300 0.045 0.000 1.187 49 P CA -0.159 62.972 63.100 0.052 0.000 0.766 49 P CB 0.681 32.413 31.700 0.053 0.000 0.820 50 L N 2.886 124.127 121.223 0.030 0.000 2.131 50 L HA -0.145 4.195 4.340 0.000 0.000 0.210 50 L C 0.939 177.822 176.870 0.022 0.000 1.092 50 L CA 2.110 56.962 54.840 0.020 0.000 0.759 50 L CB -0.687 41.380 42.059 0.014 0.000 0.903 50 L HN 0.261 nan 8.230 nan 0.000 0.435 51 D N -1.195 119.222 120.400 0.029 0.000 2.368 51 D HA 0.075 4.715 4.640 0.000 0.000 0.218 51 D C 0.392 176.717 176.300 0.042 0.000 1.112 51 D CA -0.087 53.930 54.000 0.029 0.000 0.834 51 D CB -0.077 40.737 40.800 0.024 0.000 0.953 51 D HN 0.101 nan 8.370 nan 0.000 0.505 52 R N 1.737 122.273 120.500 0.060 0.000 2.489 52 R HA 0.028 4.368 4.340 0.000 0.000 0.287 52 R C 0.208 176.561 176.300 0.088 0.000 1.053 52 R CA 0.005 56.163 56.100 0.096 0.000 1.036 52 R CB 0.260 30.651 30.300 0.150 0.000 0.966 52 R HN -0.042 nan 8.270 nan 0.000 0.432 53 Q N 4.447 124.306 119.800 0.099 0.000 2.286 53 Q HA 0.281 4.621 4.340 0.000 0.000 0.267 53 Q C -0.936 175.136 176.000 0.121 0.000 1.028 53 Q CA 0.066 55.920 55.803 0.084 0.000 0.901 53 Q CB 0.303 29.087 28.738 0.077 0.000 1.183 53 Q HN 0.864 nan 8.270 nan 0.000 0.392 54 c N 1.499 120.116 118.600 0.029 0.000 3.295 54 c HA 0.476 5.047 4.570 0.000 0.000 0.341 54 c C -1.184 172.828 174.090 -0.129 0.000 1.418 54 c CA -1.202 55.079 56.329 -0.079 0.000 1.240 54 c CB 1.348 43.677 42.510 -0.301 0.000 1.562 54 c HN 0.850 nan 8.230 nan 0.000 0.457 55 K N 1.636 121.907 120.400 -0.215 0.000 2.273 55 K HA 0.254 4.574 4.320 0.000 0.000 0.287 55 K C -0.063 176.406 176.600 -0.217 0.000 1.089 55 K CA 0.403 56.586 56.287 -0.172 0.000 0.909 55 K CB 0.392 32.803 32.500 -0.148 0.000 1.123 55 K HN 0.816 nan 8.250 nan 0.000 0.473 56 E N 4.483 124.596 120.200 -0.146 0.000 2.283 56 E HA 0.116 4.466 4.350 0.000 0.000 0.278 56 E C -0.748 175.787 176.600 -0.108 0.000 1.027 56 E CA -0.511 55.808 56.400 -0.135 0.000 0.843 56 E CB 0.806 30.453 29.700 -0.088 0.000 1.062 56 E HN 0.509 nan 8.360 nan 0.000 0.401 57 L N 5.596 126.755 121.223 -0.107 0.000 2.352 57 L HA 0.119 4.459 4.340 0.000 0.000 0.272 57 L C 1.369 178.205 176.870 -0.056 0.000 1.109 57 L CA -0.090 54.705 54.840 -0.075 0.000 0.952 57 L CB 0.502 42.517 42.059 -0.074 0.000 1.314 57 L HN 0.677 nan 8.230 nan 0.000 0.427 58 Q N 1.974 121.747 119.800 -0.046 0.000 2.096 58 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 58 Q C 2.206 178.190 176.000 -0.027 0.000 0.982 58 Q CA 1.836 57.618 55.803 -0.034 0.000 0.850 58 Q CB -0.024 28.698 28.738 -0.028 0.000 0.901 58 Q HN 0.881 nan 8.270 nan 0.000 0.422 59 A N 0.917 123.723 122.820 -0.024 0.000 2.070 59 A HA -0.159 4.161 4.320 0.000 0.000 0.220 59 A C 1.626 179.199 177.584 -0.018 0.000 1.159 59 A CA 1.142 53.168 52.037 -0.018 0.000 0.656 59 A CB -0.039 18.951 19.000 -0.016 0.000 0.800 59 A HN 0.175 nan 8.150 nan 0.000 0.453 60 E N -0.297 119.888 120.200 -0.024 0.000 2.472 60 E HA 0.071 4.421 4.350 0.000 0.000 0.196 60 E C 1.735 178.323 176.600 -0.021 0.000 1.033 60 E CA 0.488 56.875 56.400 -0.021 0.000 0.886 60 E CB -0.166 29.518 29.700 -0.026 0.000 0.944 60 E HN 0.480 nan 8.360 nan 0.000 0.492 61 S N 1.134 116.820 115.700 -0.024 0.000 2.423 61 S HA -0.076 4.394 4.470 0.000 0.000 0.231 61 S C 1.942 176.534 174.600 -0.012 0.000 1.014 61 S CA 0.877 59.064 58.200 -0.021 0.000 0.965 61 S CB 0.024 63.209 63.200 -0.024 0.000 0.785 61 S HN 0.383 nan 8.310 nan 0.000 0.495 62 A N 1.413 124.227 122.820 -0.010 0.000 2.119 62 A HA -0.000 4.320 4.320 0.000 0.000 0.217 62 A C 2.147 179.729 177.584 -0.004 0.000 1.153 62 A CA 1.331 53.365 52.037 -0.006 0.000 0.692 62 A CB -0.539 18.457 19.000 -0.006 0.000 0.799 62 A HN 0.569 nan 8.150 nan 0.000 0.458 63 S N -1.489 114.208 115.700 -0.005 0.000 2.561 63 S HA 0.033 4.503 4.470 0.000 0.000 0.225 63 S C 0.802 175.402 174.600 -0.000 0.000 0.977 63 S CA 0.272 58.470 58.200 -0.003 0.000 0.926 63 S CB -1.096 62.102 63.200 -0.003 0.000 0.769 63 S HN 0.488 nan 8.310 nan 0.000 0.533 64 c N 1.435 120.035 118.600 -0.000 0.000 2.365 64 c HA 0.797 5.367 4.570 0.000 0.000 0.374 64 c C 1.626 175.719 174.090 0.005 0.000 1.318 64 c CA -0.656 55.675 56.329 0.004 0.000 2.239 64 c CB 0.056 42.568 42.510 0.004 0.000 2.144 64 c HN 0.587 nan 8.230 nan 0.000 0.581 65 G N 0.299 109.104 108.800 0.008 0.000 2.634 65 G HA2 0.289 4.249 3.960 0.000 0.000 0.255 65 G HA3 0.289 4.249 3.960 0.000 0.000 0.255 65 G C 0.544 175.449 174.900 0.007 0.000 1.205 65 G CA -0.122 44.983 45.100 0.008 0.000 0.884 65 G HN 0.775 nan 8.290 nan 0.000 0.549 66 K N -0.018 120.386 120.400 0.006 0.000 2.209 66 K HA -0.005 4.315 4.320 0.000 0.000 0.204 66 K C 2.237 178.841 176.600 0.007 0.000 1.048 66 K CA 1.361 57.651 56.287 0.005 0.000 0.940 66 K CB -0.166 32.337 32.500 0.004 0.000 0.729 66 K HN 0.461 nan 8.250 nan 0.000 0.451 67 G N -0.573 108.232 108.800 0.009 0.000 3.284 67 G HA2 0.053 4.013 3.960 0.000 0.000 0.236 67 G HA3 0.053 4.013 3.960 0.000 0.000 0.236 67 G C -0.119 174.790 174.900 0.015 0.000 1.158 67 G CA -0.183 44.924 45.100 0.011 0.000 0.774 67 G HN 0.217 nan 8.290 nan 0.000 0.545 68 Q N -0.538 119.270 119.800 0.014 0.000 2.445 68 Q HA 0.624 4.964 4.340 0.000 0.000 0.281 68 Q C -0.489 175.516 176.000 0.009 0.000 1.101 68 Q CA -0.924 54.890 55.803 0.017 0.000 0.833 68 Q CB 2.280 31.031 28.738 0.021 0.000 1.416 68 Q HN 0.337 nan 8.270 nan 0.000 0.451 69 K N -1.355 119.049 120.400 0.006 0.000 2.469 69 K HA 0.615 4.935 4.320 0.000 0.000 0.268 69 K C -1.455 175.130 176.600 -0.024 0.000 1.027 69 K CA -0.853 55.427 56.287 -0.011 0.000 0.893 69 K CB 1.500 33.990 32.500 -0.017 0.000 1.460 69 K HN 0.587 nan 8.250 nan 0.000 0.449 70 c N 1.871 120.442 118.600 -0.048 0.000 2.255 70 c HA 0.635 5.205 4.570 0.000 0.000 0.326 70 c C -0.327 173.674 174.090 -0.149 0.000 1.258 70 c CA -0.190 56.094 56.329 -0.075 0.000 1.676 70 c CB -1.072 41.402 42.510 -0.060 0.000 2.314 70 c HN 0.664 nan 8.230 nan 0.000 0.509 71 c N 4.890 123.350 118.600 -0.234 0.000 2.493 71 c HA 0.752 5.322 4.570 0.000 0.000 0.326 71 c C -0.206 173.520 174.090 -0.606 0.000 1.200 71 c CA -0.562 55.472 56.329 -0.492 0.000 1.739 71 c CB 1.295 43.367 42.510 -0.730 0.000 2.300 71 c HN 0.709 nan 8.230 nan 0.000 0.500 72 V N 1.759 121.288 119.914 -0.642 0.000 2.448 72 V HA 0.384 4.504 4.120 0.000 0.000 0.295 72 V C -0.894 174.876 176.094 -0.540 0.000 1.025 72 V CA -0.432 61.591 62.300 -0.463 0.000 0.859 72 V CB 1.038 32.730 31.823 -0.218 0.000 0.988 72 V HN 0.939 nan 8.190 nan 0.000 0.431 73 W N 5.143 126.445 121.300 0.004 0.000 2.390 73 W HA 0.722 5.382 4.660 0.000 0.000 0.312 73 W C -0.107 176.414 176.519 0.004 0.000 1.123 73 W CA -0.498 56.849 57.345 0.004 0.000 1.202 73 W CB 1.021 30.484 29.460 0.004 0.000 1.251 73 W HN 0.355 nan 8.180 nan 0.000 0.511 74 L N 0.000 121.367 121.223 0.240 0.000 0.000 74 L HA 0.000 4.340 4.340 0.000 0.000 0.000 74 L CA 0.000 54.916 54.840 0.126 0.000 0.000 74 L CB 0.000 42.108 42.059 0.081 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000