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 2xqt_1_E DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM XALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.008 0.000 0.812 3 S N 2.332 118.033 115.700 0.002 0.000 2.647 3 S HA 0.729 5.200 4.470 0.001 0.000 0.300 3 S C -1.226 173.374 174.600 0.001 0.000 1.129 3 S CA -0.138 58.062 58.200 -0.000 0.000 1.029 3 S CB 0.385 63.584 63.200 -0.002 0.000 1.007 3 S HN 0.686 nan 8.310 nan 0.000 0.484 4 N N 2.922 121.623 118.700 0.001 0.000 3.522 4 N HA 0.335 5.076 4.740 0.001 0.000 0.328 4 N C 0.145 175.653 175.510 -0.004 0.000 1.623 4 N CA -0.922 52.127 53.050 -0.002 0.000 0.812 4 N CB -0.181 38.305 38.487 -0.000 0.000 2.008 4 N HN 0.355 nan 8.380 nan 0.000 0.601 5 L N -0.497 120.721 121.223 -0.009 0.000 2.156 5 L HA 0.186 4.527 4.340 0.001 0.000 0.208 5 L C 1.381 178.245 176.870 -0.009 0.000 1.095 5 L CA 2.000 56.833 54.840 -0.012 0.000 0.770 5 L CB -0.900 41.147 42.059 -0.020 0.000 0.914 5 L HN 0.777 nan 8.230 nan 0.000 0.439 6 T N -1.362 113.188 114.554 -0.006 0.000 2.942 6 T HA -0.104 4.247 4.350 0.001 0.000 0.265 6 T C 1.735 176.452 174.700 0.029 0.000 1.062 6 T CA 1.476 63.582 62.100 0.010 0.000 1.139 6 T CB -0.438 68.440 68.868 0.016 0.000 0.883 6 T HN 0.633 nan 8.240 nan 0.000 0.468 7 T N 1.154 115.719 114.554 0.020 0.000 2.812 7 T HA 0.104 4.454 4.350 0.001 0.000 0.264 7 T C 2.359 177.061 174.700 0.002 0.000 1.042 7 T CA 0.909 63.016 62.100 0.012 0.000 1.140 7 T CB -0.634 68.237 68.868 0.005 0.000 0.870 7 T HN 0.298 nan 8.240 nan 0.000 0.445 8 A N 2.113 124.933 122.820 0.000 0.000 1.908 8 A HA 0.249 4.570 4.320 0.001 0.000 0.218 8 A C 2.806 180.390 177.584 -0.000 0.000 1.181 8 A CA 2.068 54.103 52.037 -0.003 0.000 0.627 8 A CB -1.416 17.581 19.000 -0.004 0.000 0.818 8 A HN 0.749 nan 8.150 nan 0.000 0.445 9 A N -0.985 121.837 122.820 0.004 0.000 1.930 9 A HA -0.009 4.312 4.320 0.001 0.000 0.217 9 A C 2.426 180.019 177.584 0.015 0.000 1.175 9 A CA 1.894 53.936 52.037 0.008 0.000 0.627 9 A CB -0.752 18.253 19.000 0.007 0.000 0.815 9 A HN 0.434 nan 8.150 nan 0.000 0.443 10 S N -0.449 115.263 115.700 0.021 0.000 2.368 10 S HA -0.148 4.323 4.470 0.001 0.000 0.225 10 S C 2.080 176.677 174.600 -0.004 0.000 1.030 10 S CA 1.631 59.843 58.200 0.020 0.000 0.999 10 S CB -0.602 62.612 63.200 0.022 0.000 0.844 10 S HN 0.830 nan 8.310 nan 0.000 0.459 11 V N 0.340 120.246 119.914 -0.014 0.000 2.379 11 V HA -0.044 4.077 4.120 0.001 0.000 0.245 11 V C 1.960 178.046 176.094 -0.013 0.000 1.044 11 V CA 1.172 63.458 62.300 -0.025 0.000 1.036 11 V CB -0.800 31.006 31.823 -0.028 0.000 0.664 11 V HN 0.348 nan 8.190 nan 0.000 0.453 12 I N 1.500 122.067 120.570 -0.005 0.000 2.226 12 I HA -0.156 4.015 4.170 0.001 0.000 0.245 12 I C 3.016 179.136 176.117 0.005 0.000 1.100 12 I CA 1.980 63.280 61.300 -0.000 0.000 1.374 12 I CB -1.594 36.406 38.000 0.001 0.000 1.057 12 I HN 0.433 nan 8.210 nan 0.000 0.413 13 A N 1.080 123.905 122.820 0.009 0.000 1.908 13 A HA -0.178 4.143 4.320 0.001 0.000 0.218 13 A C 2.603 180.195 177.584 0.014 0.000 1.181 13 A CA 2.194 54.240 52.037 0.016 0.000 0.627 13 A CB -0.800 18.215 19.000 0.026 0.000 0.818 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 A N -0.146 122.677 122.820 0.005 0.000 1.877 14 A HA 0.121 4.442 4.320 0.001 0.000 0.216 14 A C 2.541 180.130 177.584 0.008 0.000 1.186 14 A CA 2.312 54.351 52.037 0.003 0.000 0.620 14 A CB -1.145 17.843 19.000 -0.020 0.000 0.822 14 A HN 1.161 nan 8.150 nan 0.000 0.443 15 A N -0.436 122.385 122.820 0.003 0.000 1.940 15 A HA -0.067 4.253 4.320 0.001 0.000 0.219 15 A C 2.177 179.768 177.584 0.012 0.000 1.176 15 A CA 1.578 53.619 52.037 0.006 0.000 0.631 15 A CB -0.567 18.435 19.000 0.003 0.000 0.814 15 A HN 0.489 nan 8.150 nan 0.000 0.446 16 L N -1.152 120.078 121.223 0.013 0.000 2.109 16 L HA -0.130 4.211 4.340 0.001 0.000 0.207 16 L C 3.113 179.996 176.870 0.021 0.000 1.086 16 L CA 0.855 55.704 54.840 0.016 0.000 0.760 16 L CB -0.601 41.468 42.059 0.016 0.000 0.910 16 L HN 0.449 nan 8.230 nan 0.000 0.437 17 A N 0.360 123.195 122.820 0.025 0.000 1.883 17 A HA -0.186 4.135 4.320 0.001 0.000 0.217 17 A C 2.252 179.856 177.584 0.033 0.000 1.186 17 A CA 2.270 54.328 52.037 0.034 0.000 0.624 17 A CB -0.873 18.151 19.000 0.039 0.000 0.822 17 A HN 0.318 nan 8.150 nan 0.000 0.444 18 V N -2.335 117.595 119.914 0.028 0.000 2.649 18 V HA 0.156 4.277 4.120 0.001 0.000 0.248 18 V C 2.294 178.399 176.094 0.018 0.000 1.054 18 V CA 1.533 63.847 62.300 0.024 0.000 1.073 18 V CB -1.451 30.386 31.823 0.023 0.000 0.699 18 V HN 0.397 nan 8.190 nan 0.000 0.463 19 G N 0.868 109.678 108.800 0.016 0.000 2.424 19 G HA2 -0.094 3.867 3.960 0.001 0.000 0.214 19 G HA3 -0.094 3.867 3.960 0.001 0.000 0.214 19 G C 1.546 176.455 174.900 0.014 0.000 1.202 19 G CA 1.112 46.220 45.100 0.013 0.000 0.793 19 G HN 0.489 nan 8.290 nan 0.000 0.534 20 I N 1.487 122.067 120.570 0.017 0.000 2.226 20 I HA -0.098 4.073 4.170 0.001 0.000 0.245 20 I C 2.998 179.128 176.117 0.021 0.000 1.100 20 I CA 0.989 62.300 61.300 0.018 0.000 1.374 20 I CB -0.479 37.533 38.000 0.020 0.000 1.057 20 I HN 0.251 nan 8.210 nan 0.000 0.413 21 G N 0.202 109.017 108.800 0.025 0.000 2.527 21 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 21 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 21 G C 1.643 176.552 174.900 0.015 0.000 1.117 21 G CA 1.080 46.196 45.100 0.027 0.000 0.759 21 G HN 0.537 nan 8.290 nan 0.000 0.556 22 S N -0.662 115.044 115.700 0.011 0.000 2.535 22 S HA 0.222 4.693 4.470 0.001 0.000 0.214 22 S C 2.065 176.669 174.600 0.006 0.000 0.980 22 S CA -0.180 58.023 58.200 0.005 0.000 0.907 22 S CB -0.041 63.161 63.200 0.003 0.000 0.790 22 S HN 0.302 nan 8.310 nan 0.000 0.510 23 I N 2.167 122.743 120.570 0.010 0.000 2.163 23 I HA -0.001 4.170 4.170 0.001 0.000 0.240 23 I C 2.893 179.016 176.117 0.010 0.000 1.081 23 I CA 1.364 62.670 61.300 0.010 0.000 1.353 23 I CB -0.961 37.046 38.000 0.011 0.000 1.054 23 I HN 0.480 nan 8.210 nan 0.000 0.407 24 G N 1.361 110.169 108.800 0.013 0.000 2.414 24 G HA2 -0.132 3.829 3.960 0.001 0.000 0.215 24 G HA3 -0.132 3.829 3.960 0.001 0.000 0.215 24 G C -0.590 174.317 174.900 0.012 0.000 1.188 24 G CA 0.655 45.763 45.100 0.014 0.000 0.783 24 G HN 0.286 nan 8.290 nan 0.000 0.537 25 P HA -0.042 nan 4.420 nan 0.000 0.215 25 P C 2.140 179.442 177.300 0.004 0.000 1.153 25 P CA 1.743 64.847 63.100 0.007 0.000 0.853 25 P CB -0.411 31.286 31.700 -0.004 0.000 0.788 26 G N -0.343 108.459 108.800 0.003 0.000 2.418 26 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 26 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 26 G C 1.506 176.408 174.900 0.004 0.000 1.158 26 G CA 0.561 45.663 45.100 0.002 0.000 0.771 26 G HN 0.219 nan 8.290 nan 0.000 0.545 27 L N 0.664 121.890 121.223 0.005 0.000 2.027 27 L HA 0.036 4.377 4.340 0.001 0.000 0.206 27 L C 3.188 180.060 176.870 0.004 0.000 1.074 27 L CA 1.096 55.939 54.840 0.005 0.000 0.745 27 L CB -0.636 41.426 42.059 0.005 0.000 0.898 27 L HN 0.322 nan 8.230 nan 0.000 0.433 28 G N -1.115 107.688 108.800 0.006 0.000 2.402 28 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 28 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 28 G C 1.489 176.393 174.900 0.006 0.000 1.162 28 G CA 0.273 45.377 45.100 0.006 0.000 0.777 28 G HN 0.374 nan 8.290 nan 0.000 0.539 29 Q N 0.001 119.806 119.800 0.007 0.000 2.124 29 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 29 Q C 2.820 178.823 176.000 0.005 0.000 0.977 29 Q CA 1.096 56.904 55.803 0.008 0.000 0.850 29 Q CB -0.323 28.419 28.738 0.007 0.000 0.901 29 Q HN 0.474 nan 8.270 nan 0.000 0.429 30 G N 0.607 109.409 108.800 0.004 0.000 2.408 30 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 30 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 30 G C 1.367 176.269 174.900 0.002 0.000 1.150 30 G CA 0.845 45.947 45.100 0.003 0.000 0.776 30 G HN 0.223 nan 8.290 nan 0.000 0.542 31 Q N 0.975 120.776 119.800 0.002 0.000 2.079 31 Q HA 0.149 4.490 4.340 0.001 0.000 0.200 31 Q C 2.595 178.595 176.000 -0.001 0.000 0.974 31 Q CA 2.015 57.818 55.803 0.000 0.000 0.840 31 Q CB -0.639 28.098 28.738 -0.001 0.000 0.898 31 Q HN 0.330 nan 8.270 nan 0.000 0.430 32 A N 0.406 123.226 122.820 0.000 0.000 1.873 32 A HA 0.026 4.347 4.320 0.001 0.000 0.215 32 A C 2.319 179.904 177.584 0.001 0.000 1.186 32 A CA 1.893 53.930 52.037 -0.000 0.000 0.616 32 A CB -1.252 17.749 19.000 0.002 0.000 0.823 32 A HN 0.539 nan 8.150 nan 0.000 0.442 33 A N -0.559 122.263 122.820 0.003 0.000 1.930 33 A HA 0.152 4.473 4.320 0.001 0.000 0.217 33 A C 2.370 179.955 177.584 0.002 0.000 1.175 33 A CA 1.859 53.898 52.037 0.003 0.000 0.627 33 A CB -1.286 17.716 19.000 0.004 0.000 0.815 33 A HN 0.708 nan 8.150 nan 0.000 0.443 34 G N -1.111 107.690 108.800 0.001 0.000 2.402 34 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 34 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 34 G C 1.613 176.513 174.900 -0.000 0.000 1.162 34 G CA 1.187 46.287 45.100 0.000 0.000 0.777 34 G HN 0.534 nan 8.290 nan 0.000 0.539 35 Q N 0.309 120.108 119.800 -0.001 0.000 2.119 35 Q HA 0.171 4.511 4.340 0.001 0.000 0.201 35 Q C 2.748 178.747 176.000 -0.001 0.000 0.972 35 Q CA 1.592 57.394 55.803 -0.002 0.000 0.847 35 Q CB -0.414 28.322 28.738 -0.003 0.000 0.903 35 Q HN 0.387 nan 8.270 nan 0.000 0.433 36 A N -0.269 122.551 122.820 -0.000 0.000 1.883 36 A HA -0.178 4.143 4.320 0.001 0.000 0.217 36 A C 2.147 179.731 177.584 0.001 0.000 1.186 36 A CA 2.037 54.074 52.037 0.001 0.000 0.624 36 A CB -1.154 17.848 19.000 0.002 0.000 0.822 36 A HN 0.422 nan 8.150 nan 0.000 0.444 37 V N -2.058 117.856 119.914 0.001 0.000 2.667 37 V HA -0.148 3.973 4.120 0.001 0.000 0.252 37 V C 2.095 178.189 176.094 0.000 0.000 1.065 37 V CA 2.192 64.492 62.300 0.001 0.000 1.083 37 V CB -0.868 30.955 31.823 0.001 0.000 0.692 37 V HN 0.664 nan 8.190 nan 0.000 0.468 38 E N 1.634 121.834 120.200 -0.000 0.000 2.110 38 E HA -0.122 4.229 4.350 0.001 0.000 0.193 38 E C 2.192 178.792 176.600 -0.001 0.000 0.988 38 E CA 1.529 57.929 56.400 -0.000 0.000 0.804 38 E CB -0.580 29.120 29.700 -0.001 0.000 0.745 38 E HN 0.656 nan 8.360 nan 0.000 0.458 39 G N 1.198 109.998 108.800 -0.001 0.000 2.402 39 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 39 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 39 G C 1.587 176.487 174.900 -0.000 0.000 1.162 39 G CA 0.777 45.877 45.100 -0.001 0.000 0.777 39 G HN 0.236 nan 8.290 nan 0.000 0.539 40 I N 1.431 122.001 120.570 0.000 0.000 2.179 40 I HA -0.196 3.974 4.170 0.001 0.000 0.242 40 I C 3.310 179.427 176.117 0.000 0.000 1.088 40 I CA 1.055 62.355 61.300 0.000 0.000 1.357 40 I CB -0.224 37.777 38.000 0.001 0.000 1.051 40 I HN 0.240 nan 8.210 nan 0.000 0.409 41 A N 0.628 123.448 122.820 0.000 0.000 1.940 41 A HA -0.271 4.050 4.320 0.001 0.000 0.219 41 A C 2.448 180.032 177.584 -0.000 0.000 1.176 41 A CA 1.997 54.034 52.037 0.000 0.000 0.631 41 A CB -0.685 18.316 19.000 -0.000 0.000 0.814 41 A HN 0.404 nan 8.150 nan 0.000 0.446 42 R N -1.430 119.070 120.500 -0.000 0.000 2.090 42 R HA -0.076 4.265 4.340 0.001 0.000 0.228 42 R C 0.493 176.792 176.300 -0.000 0.000 1.110 42 R CA 1.655 57.755 56.100 -0.001 0.000 0.973 42 R CB 0.030 30.330 30.300 -0.001 0.000 0.869 42 R HN 0.428 nan 8.270 nan 0.000 0.440 43 Q N -0.467 119.333 119.800 -0.000 0.000 3.605 43 Q HA 0.248 4.589 4.340 0.001 0.000 0.222 43 Q C -2.281 173.719 176.000 0.000 0.000 0.915 43 Q CA -1.754 54.049 55.803 -0.000 0.000 0.731 43 Q CB 1.972 30.710 28.738 -0.000 0.000 1.423 43 Q HN 0.018 nan 8.270 nan 0.000 0.446 44 P HA -0.168 nan 4.420 nan 0.000 0.221 44 P C 0.401 177.701 177.300 0.001 0.000 1.145 44 P CA 1.115 64.216 63.100 0.001 0.000 0.795 44 P CB 0.464 32.164 31.700 0.001 0.000 0.775 45 E N -0.380 119.820 120.200 0.001 0.000 2.268 45 E HA -0.060 4.291 4.350 0.001 0.000 0.195 45 E C 1.648 178.248 176.600 0.001 0.000 0.995 45 E CA 0.836 57.236 56.400 0.001 0.000 0.836 45 E CB -0.245 29.455 29.700 0.001 0.000 0.763 45 E HN 0.200 nan 8.360 nan 0.000 0.491 46 A N 1.199 124.020 122.820 0.001 0.000 2.278 46 A HA -0.057 4.264 4.320 0.001 0.000 0.212 46 A C 1.800 179.385 177.584 0.002 0.000 1.213 46 A CA 0.059 52.096 52.037 0.001 0.000 0.840 46 A CB -0.180 18.820 19.000 0.000 0.000 0.866 46 A HN 0.172 nan 8.150 nan 0.000 0.489 47 E N 0.680 120.881 120.200 0.002 0.000 2.097 47 E HA -0.211 4.140 4.350 0.001 0.000 0.196 47 E C 1.947 178.549 176.600 0.003 0.000 1.000 47 E CA 1.621 58.023 56.400 0.002 0.000 0.804 47 E CB -0.402 29.299 29.700 0.002 0.000 0.740 47 E HN 0.490 nan 8.360 nan 0.000 0.454 48 G N 1.052 109.854 108.800 0.003 0.000 2.418 48 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 48 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 48 G C 1.613 176.517 174.900 0.005 0.000 1.158 48 G CA 0.935 46.038 45.100 0.004 0.000 0.771 48 G HN 0.240 nan 8.290 nan 0.000 0.545 49 K N -0.132 120.270 120.400 0.004 0.000 2.057 49 K HA 0.092 4.413 4.320 0.001 0.000 0.206 49 K C 2.414 179.017 176.600 0.005 0.000 1.050 49 K CA 0.765 57.055 56.287 0.005 0.000 0.935 49 K CB -0.200 32.302 32.500 0.003 0.000 0.715 49 K HN 0.302 nan 8.250 nan 0.000 0.439 50 I N 0.811 121.383 120.570 0.004 0.000 2.142 50 I HA -0.282 3.889 4.170 0.001 0.000 0.240 50 I C 2.729 178.849 176.117 0.006 0.000 1.078 50 I CA 1.175 62.477 61.300 0.003 0.000 1.343 50 I CB -0.190 37.811 38.000 0.002 0.000 1.046 50 I HN 0.143 nan 8.210 nan 0.000 0.405 51 R N 0.765 121.269 120.500 0.007 0.000 2.091 51 R HA -0.168 4.173 4.340 0.001 0.000 0.238 51 R C 2.302 178.609 176.300 0.012 0.000 1.136 51 R CA 1.732 57.837 56.100 0.008 0.000 0.959 51 R CB -0.581 29.723 30.300 0.007 0.000 0.856 51 R HN 0.476 nan 8.270 nan 0.000 0.437 52 G N -0.777 108.030 108.800 0.012 0.000 2.433 52 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 52 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 52 G C 1.344 176.257 174.900 0.023 0.000 1.186 52 G CA 1.266 46.376 45.100 0.017 0.000 0.779 52 G HN 0.318 nan 8.290 nan 0.000 0.543 53 T N 1.013 115.578 114.554 0.017 0.000 2.788 53 T HA -0.111 4.240 4.350 0.001 0.000 0.268 53 T C 2.253 176.966 174.700 0.022 0.000 1.044 53 T CA 1.171 63.282 62.100 0.017 0.000 1.139 53 T CB -0.206 68.665 68.868 0.005 0.000 0.867 53 T HN 0.133 nan 8.240 nan 0.000 0.454 54 L N 1.105 122.339 121.223 0.018 0.000 2.046 54 L HA 0.015 4.356 4.340 0.001 0.000 0.208 54 L C 2.127 179.017 176.870 0.032 0.000 1.077 54 L CA 1.444 56.296 54.840 0.020 0.000 0.747 54 L CB -0.757 41.310 42.059 0.013 0.000 0.896 54 L HN 0.161 nan 8.230 nan 0.000 0.432 55 L N -0.650 120.593 121.223 0.033 0.000 2.017 55 L HA -0.207 4.134 4.340 0.001 0.000 0.208 55 L C 2.555 179.463 176.870 0.064 0.000 1.073 55 L CA 2.089 56.951 54.840 0.037 0.000 0.745 55 L CB -1.147 40.929 42.059 0.027 0.000 0.894 55 L HN 0.471 nan 8.230 nan 0.000 0.432 56 L N -0.399 120.875 121.223 0.084 0.000 2.013 56 L HA -0.232 4.109 4.340 0.001 0.000 0.212 56 L C 2.541 179.561 176.870 0.250 0.000 1.073 56 L CA 2.186 57.121 54.840 0.159 0.000 0.753 56 L CB -0.635 41.508 42.059 0.141 0.000 0.890 56 L HN 0.192 nan 8.230 nan 0.000 0.432 57 S N -0.421 115.362 115.700 0.139 0.000 2.356 57 S HA -0.129 4.342 4.470 0.001 0.000 0.223 57 S C 1.922 176.605 174.600 0.137 0.000 1.032 57 S CA 1.665 59.933 58.200 0.112 0.000 1.005 57 S CB -0.518 62.700 63.200 0.030 0.000 0.867 57 S HN 0.470 nan 8.310 nan 0.000 0.449 58 L N 1.125 122.400 121.223 0.087 0.000 2.083 58 L HA -0.136 4.204 4.340 0.001 0.000 0.209 58 L C 2.784 179.688 176.870 0.057 0.000 1.083 58 L CA 1.170 56.044 54.840 0.056 0.000 0.752 58 L CB -0.690 41.387 42.059 0.031 0.000 0.899 58 L HN 0.331 nan 8.230 nan 0.000 0.433 59 A N -0.259 122.602 122.820 0.067 0.000 1.898 59 A HA -0.198 4.123 4.320 0.001 0.000 0.216 59 A C 2.062 179.633 177.584 -0.022 0.000 1.181 59 A CA 1.281 53.318 52.037 -0.000 0.000 0.620 59 A CB -0.786 18.194 19.000 -0.033 0.000 0.819 59 A HN 0.271 nan 8.150 nan 0.000 0.442 60 F N -0.096 119.835 119.950 -0.031 0.000 2.095 60 F HA -0.123 4.405 4.527 0.002 0.000 0.298 60 F C 1.741 177.507 175.800 -0.056 0.000 1.104 60 F CA 1.136 59.118 58.000 -0.030 0.000 1.232 60 F CB -0.360 38.635 39.000 -0.008 0.000 0.987 60 F HN 0.126 nan 8.300 nan 0.000 0.475 64 L N 0.548 121.482 121.223 -0.482 0.000 2.012 64 L HA -0.138 4.203 4.340 0.001 0.000 0.210 64 L C 2.534 179.269 176.870 -0.226 0.000 1.073 64 L CA 2.103 56.749 54.840 -0.323 0.000 0.748 64 L CB -0.683 41.348 42.059 -0.047 0.000 0.891 64 L HN 0.451 nan 8.230 nan 0.000 0.431 65 T N -0.137 114.319 114.554 -0.164 0.000 2.904 65 T HA -0.030 4.321 4.350 0.001 0.000 0.267 65 T C 1.919 176.564 174.700 -0.092 0.000 1.059 65 T CA 0.875 62.927 62.100 -0.079 0.000 1.137 65 T CB -0.110 68.728 68.868 -0.051 0.000 0.879 65 T HN 0.187 nan 8.240 nan 0.000 0.467 66 I N 0.395 120.850 120.570 -0.192 0.000 2.361 66 I HA -0.183 3.988 4.170 0.001 0.000 0.251 66 I C 1.976 178.083 176.117 -0.016 0.000 1.133 66 I CA 1.207 62.429 61.300 -0.130 0.000 1.413 66 I CB -0.338 37.556 38.000 -0.177 0.000 1.073 66 I HN 0.234 nan 8.210 nan 0.000 0.424 67 Y N 0.810 121.114 120.300 0.008 0.000 2.224 67 Y HA -0.123 4.428 4.550 0.001 0.000 0.289 67 Y C 2.611 178.520 175.900 0.014 0.000 1.146 67 Y CA 0.829 58.935 58.100 0.009 0.000 1.182 67 Y CB -1.614 36.853 38.460 0.011 0.000 0.983 67 Y HN 0.114 nan 8.280 nan 0.000 0.524 68 G N -0.039 108.853 108.800 0.153 0.000 2.421 68 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 68 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 68 G C 1.756 176.700 174.900 0.074 0.000 1.171 68 G CA 0.969 46.125 45.100 0.094 0.000 0.775 68 G HN 0.355 nan 8.290 nan 0.000 0.543 69 L N 1.510 122.768 121.223 0.059 0.000 2.013 69 L HA -0.128 4.212 4.340 0.001 0.000 0.212 69 L C 3.043 179.957 176.870 0.074 0.000 1.073 69 L CA 2.509 57.382 54.840 0.055 0.000 0.753 69 L CB -0.667 41.413 42.059 0.036 0.000 0.890 69 L HN 0.241 nan 8.230 nan 0.000 0.432 70 V N -3.836 116.130 119.914 0.087 0.000 2.427 70 V HA -0.159 3.962 4.120 0.001 0.000 0.248 70 V C 2.261 178.400 176.094 0.076 0.000 1.051 70 V CA 1.704 64.056 62.300 0.087 0.000 1.048 70 V CB -1.150 30.730 31.823 0.095 0.000 0.666 70 V HN 0.237 nan 8.190 nan 0.000 0.456 71 V N 1.333 121.291 119.914 0.073 0.000 2.287 71 V HA -0.216 3.905 4.120 0.001 0.000 0.248 71 V C 3.192 179.314 176.094 0.046 0.000 1.053 71 V CA 2.422 64.754 62.300 0.053 0.000 1.027 71 V CB -1.441 30.414 31.823 0.053 0.000 0.646 71 V HN 0.694 nan 8.190 nan 0.000 0.447 72 A N -0.365 122.485 122.820 0.050 0.000 1.908 72 A HA -0.188 4.133 4.320 0.001 0.000 0.218 72 A C 2.218 179.828 177.584 0.044 0.000 1.181 72 A CA 1.944 54.002 52.037 0.036 0.000 0.627 72 A CB -0.544 18.479 19.000 0.038 0.000 0.818 72 A HN 0.516 nan 8.150 nan 0.000 0.445 73 L N -0.717 120.567 121.223 0.101 0.000 2.056 73 L HA -0.140 4.201 4.340 0.001 0.000 0.207 73 L C 2.533 179.509 176.870 0.176 0.000 1.078 73 L CA 0.977 55.943 54.840 0.210 0.000 0.749 73 L CB -0.577 41.619 42.059 0.228 0.000 0.901 73 L HN 0.252 nan 8.230 nan 0.000 0.433 74 V N 0.225 120.195 119.914 0.093 0.000 2.343 74 V HA -0.288 3.833 4.120 0.001 0.000 0.247 74 V C 2.424 178.522 176.094 0.007 0.000 1.051 74 V CA 1.558 63.890 62.300 0.052 0.000 1.036 74 V CB -0.357 31.474 31.823 0.015 0.000 0.654 74 V HN 0.355 nan 8.190 nan 0.000 0.451 75 L N -0.842 120.376 121.223 -0.009 0.000 2.127 75 L HA -0.177 4.164 4.340 0.001 0.000 0.211 75 L C 2.176 178.990 176.870 -0.092 0.000 1.089 75 L CA 1.466 56.285 54.840 -0.035 0.000 0.757 75 L CB -0.324 41.726 42.059 -0.015 0.000 0.899 75 L HN 0.345 nan 8.230 nan 0.000 0.434 76 L N -2.760 118.361 121.223 -0.169 0.000 2.463 76 L HA 0.033 4.374 4.340 0.001 0.000 0.219 76 L C 1.369 177.898 176.870 -0.569 0.000 1.088 76 L CA 0.336 54.922 54.840 -0.423 0.000 0.849 76 L CB 0.160 41.829 42.059 -0.651 0.000 1.012 76 L HN 0.130 nan 8.230 nan 0.000 0.468 77 F N -1.042 118.901 119.950 -0.011 0.000 2.834 77 F HA 0.366 4.892 4.527 -0.000 0.000 0.332 77 F C 1.147 176.933 175.800 -0.023 0.000 1.056 77 F CA -0.090 57.902 58.000 -0.013 0.000 1.178 77 F CB 0.436 39.430 39.000 -0.011 0.000 1.037 77 F HN -0.156 nan 8.300 nan 0.000 0.580 78 A N 0.213 123.097 122.820 0.106 0.000 2.806 78 A HA 0.265 4.586 4.320 0.001 0.000 0.266 78 A C -0.299 177.261 177.584 -0.041 0.000 0.926 78 A CA -0.424 51.635 52.037 0.035 0.000 1.068 78 A CB -0.831 18.190 19.000 0.035 0.000 1.189 78 A HN 0.155 nan 8.150 nan 0.000 0.481 79 N N 1.936 120.604 118.700 -0.053 0.000 2.440 79 N HA 0.168 4.909 4.740 0.001 0.000 0.265 79 N C -0.833 174.565 175.510 -0.187 0.000 1.239 79 N CA -0.850 52.136 53.050 -0.107 0.000 0.909 79 N CB 1.081 39.535 38.487 -0.055 0.000 1.066 79 N HN 0.205 nan 8.380 nan 0.000 0.474 80 P HA -0.081 nan 4.420 nan 0.000 0.226 80 P C 0.066 177.059 177.300 -0.512 0.000 1.153 80 P CA 1.284 64.040 63.100 -0.572 0.000 0.777 80 P CB 0.135 31.222 31.700 -1.021 0.000 0.794 81 F N -0.544 119.406 119.950 -0.001 0.000 2.557 81 F HA 0.099 4.627 4.527 0.002 0.000 0.278 81 F C 1.508 177.305 175.800 -0.004 0.000 1.051 81 F CA -0.264 57.735 58.000 -0.002 0.000 1.357 81 F CB 0.112 39.110 39.000 -0.004 0.000 1.104 81 F HN -0.298 nan 8.300 nan 0.000 0.654 82 V N 0.000 120.007 119.914 0.155 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.354 62.300 0.089 0.000 0.000 82 V CB 0.000 31.873 31.823 0.084 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000